Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7048. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole en do IRC pm6 try 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 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=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=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=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99294 -1.35709 0.28938 C 0.60146 -0.7064 1.45152 C 0.59907 0.70149 1.45337 C 0.98827 1.35629 0.2925 H 0.83995 -2.43049 0.18575 H 0.14058 -1.25362 2.26861 H 0.13643 1.24516 2.27176 H 0.83273 2.42969 0.19212 C 2.08159 -0.76886 -0.57609 H 2.0175 -1.15205 -1.6113 H 3.05606 -1.13487 -0.18697 C 2.08069 0.77369 -0.57227 H 2.02007 1.1621 -1.60567 H 3.05326 1.13879 -0.17754 C -2.40397 -0.00083 0.3282 C -0.62243 0.70045 -0.95494 C -0.62258 -0.69894 -0.95665 H -3.44959 -0.00107 -0.00411 H -0.29625 1.41547 -1.68591 H -0.29471 -1.41312 -1.68749 H -2.23745 -0.00171 1.41336 O -1.74875 -1.16444 -0.24478 O -1.74985 1.16404 -0.24307 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 0.992938 -1.357085 0.289377 2 6 0 0.601459 -0.706401 1.451522 3 6 0 0.599072 0.701493 1.453373 4 6 0 0.988274 1.356290 0.292496 5 1 0 0.839954 -2.430485 0.185754 6 1 0 0.140584 -1.253624 2.268608 7 1 0 0.136426 1.245162 2.271760 8 1 0 0.832730 2.429693 0.192116 9 6 0 2.081594 -0.768863 -0.576089 10 1 0 2.017500 -1.152045 -1.611297 11 1 0 3.056059 -1.134868 -0.186974 12 6 0 2.080686 0.773693 -0.572266 13 1 0 2.020071 1.162099 -1.605670 14 1 0 3.053258 1.138791 -0.177536 15 6 0 -2.403973 -0.000826 0.328201 16 6 0 -0.622434 0.700448 -0.954942 17 6 0 -0.622579 -0.698939 -0.956646 18 1 0 -3.449588 -0.001065 -0.004107 19 1 0 -0.296246 1.415467 -1.685906 20 1 0 -0.294708 -1.413118 -1.687492 21 1 0 -2.237449 -0.001707 1.413356 22 8 0 -1.748754 -1.164435 -0.244781 23 8 0 -1.749849 1.164040 -0.243065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388246 0.000000 3 C 2.397449 1.407897 0.000000 4 C 2.713381 2.397428 1.388479 0.000000 5 H 1.089187 2.152095 3.387354 3.791182 0.000000 6 H 2.157445 1.086042 2.167326 3.381604 2.492469 7 H 3.381589 2.167405 1.085990 2.157656 4.284478 8 H 3.791413 3.387429 2.152218 1.089249 4.860188 9 C 1.510036 2.511157 2.911792 2.542846 2.209765 10 H 2.168947 3.403620 3.852239 3.312926 2.500083 11 H 2.129028 2.982166 3.478469 3.272842 2.593968 12 C 2.542801 2.911101 2.510698 1.510164 3.518631 13 H 3.315493 3.853593 3.404283 2.169182 4.184320 14 H 3.269912 3.474174 2.978947 2.128942 4.215498 15 C 3.657861 3.285165 3.282917 3.653817 4.055440 16 C 2.896757 3.044373 2.700381 2.140236 3.639026 17 C 2.143741 2.701407 3.043326 2.894679 2.538175 18 H 4.654134 4.362034 4.359987 4.650269 4.933386 19 H 3.640162 3.892512 3.341620 2.359569 4.425540 20 H 2.359912 3.340056 3.890431 3.638134 2.414859 21 H 3.679100 2.925312 2.922660 3.675020 4.108087 22 O 2.799877 2.934406 3.446404 3.759527 2.913701 23 O 3.763303 3.449467 2.934158 2.796624 4.451020 6 7 8 9 10 6 H 0.000000 7 H 2.498791 0.000000 8 H 4.284590 2.492563 0.000000 9 C 3.477760 3.993773 3.518602 0.000000 10 H 4.311241 4.935906 4.181486 1.105709 0.000000 11 H 3.813657 4.498241 4.218175 1.111284 1.762837 12 C 3.993066 3.477199 2.209980 1.542561 2.189074 13 H 4.937430 4.311552 2.499722 2.189163 2.314152 14 H 4.493433 3.810285 2.594960 2.177641 2.894200 15 C 3.436488 3.432715 4.049961 4.639820 4.963505 16 C 3.846020 3.359194 2.534469 3.100673 3.291168 17 C 3.360410 3.844245 3.636745 2.731715 2.757515 18 H 4.429839 4.426302 4.928015 5.613435 5.813507 19 H 4.790934 3.984888 2.414582 3.414252 3.457037 20 H 3.983170 4.788320 4.423939 2.701313 2.328147 21 H 2.820247 2.815461 4.102333 4.816695 5.345689 22 O 3.145581 3.961444 4.446650 3.864946 4.006518 23 O 3.965771 3.144672 2.908775 4.304297 4.629171 11 12 13 14 15 11 H 0.000000 12 C 2.177707 0.000000 13 H 2.891717 1.105648 0.000000 14 H 2.273680 1.111308 1.762834 0.000000 15 C 5.600304 4.639277 4.966328 5.597845 0.000000 16 C 4.182041 2.731055 2.760326 3.782488 2.304804 17 C 3.783491 3.102263 3.296710 4.182827 2.304682 18 H 6.606239 5.613108 5.816797 6.604268 1.097151 19 H 4.470901 2.702198 2.331514 3.683871 3.241146 20 H 3.681931 3.415899 3.463616 4.472257 3.241386 21 H 5.645028 4.815624 5.347470 5.641210 1.097858 22 O 4.805252 4.304439 4.633446 5.326227 1.453137 23 O 5.327746 3.864420 4.008615 4.803620 1.452975 16 17 18 19 20 16 C 0.000000 17 C 1.399388 0.000000 18 H 3.064149 3.063713 0.000000 19 H 1.073294 2.260315 3.844291 0.000000 20 H 2.260795 1.073167 3.844600 2.828586 0.000000 21 H 2.951293 2.951414 1.865069 3.921999 3.921936 22 O 2.291444 1.411279 2.074654 3.292797 2.063373 23 O 1.411648 2.291425 2.074532 2.063484 3.293258 21 22 23 21 H 0.000000 22 O 2.083309 0.000000 23 O 2.083375 2.328476 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9534260 1.0814025 0.9942494 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1402540672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615359808313E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.75D-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 -- -1.16555 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86780 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65826 -0.63425 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49386 -0.48621 -0.46380 -0.46171 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01630 0.01789 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18559 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19975 0.20750 0.20837 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.097133 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173967 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174997 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096109 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856653 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867951 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264412 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870743 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857857 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264709 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870715 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857792 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786556 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993832 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993862 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871898 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825385 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825313 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873678 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425695 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.426087 Mulliken charges: 1 1 C -0.097133 2 C -0.173967 3 C -0.174997 4 C -0.096109 5 H 0.132063 6 H 0.143282 7 H 0.143347 8 H 0.132049 9 C -0.264412 10 H 0.129257 11 H 0.142143 12 C -0.264709 13 H 0.129285 14 H 0.142208 15 C 0.213444 16 C 0.006168 17 C 0.006138 18 H 0.128102 19 H 0.174615 20 H 0.174687 21 H 0.126322 22 O -0.425695 23 O -0.426087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034930 2 C -0.030686 3 C -0.031650 4 C 0.035940 9 C 0.006988 12 C 0.006784 15 C 0.467868 16 C 0.180782 17 C 0.180825 22 O -0.425695 23 O -0.426087 APT charges: 1 1 C -0.097133 2 C -0.173967 3 C -0.174997 4 C -0.096109 5 H 0.132063 6 H 0.143282 7 H 0.143347 8 H 0.132049 9 C -0.264412 10 H 0.129257 11 H 0.142143 12 C -0.264709 13 H 0.129285 14 H 0.142208 15 C 0.213444 16 C 0.006168 17 C 0.006138 18 H 0.128102 19 H 0.174615 20 H 0.174687 21 H 0.126322 22 O -0.425695 23 O -0.426087 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034930 2 C -0.030686 3 C -0.031650 4 C 0.035940 9 C 0.006988 12 C 0.006784 15 C 0.467868 16 C 0.180782 17 C 0.180825 22 O -0.425695 23 O -0.426087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1539 Y= 0.0005 Z= -0.8201 Tot= 1.4156 N-N= 3.821402540672D+02 E-N=-6.880731729526D+02 KE=-3.752889853451D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.147 -0.029 83.073 0.873 0.052 68.593 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 -0.000044937 0.000001058 -0.000068518 2 6 -0.000005963 0.000009270 0.000043821 3 6 0.000000105 0.000007501 0.000010608 4 6 -0.000017935 -0.000008839 -0.000028044 5 1 -0.000004378 -0.000003540 -0.000002160 6 1 0.000000440 -0.000000252 0.000001384 7 1 -0.000002539 -0.000000035 0.000000804 8 1 -0.000001588 0.000000136 -0.000005186 9 6 0.000011401 0.000004997 0.000000006 10 1 0.000002869 -0.000001488 0.000000280 11 1 0.000001014 0.000001022 0.000001532 12 6 -0.000004806 0.000005699 0.000011809 13 1 -0.000016242 -0.000009770 -0.000008605 14 1 -0.000000253 0.000006449 -0.000004683 15 6 0.000000991 -0.000005187 0.000002857 16 6 0.000008951 0.000023923 0.000012624 17 6 0.000031609 -0.000028516 0.000015086 18 1 0.000000336 0.000000221 -0.000001550 19 1 0.000022956 0.000007540 0.000014894 20 1 0.000009339 -0.000003074 -0.000008802 21 1 -0.000001442 -0.000000043 0.000001073 22 8 -0.000010484 -0.000007882 0.000013382 23 8 0.000020556 0.000000810 -0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068518 RMS 0.000015086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043157 -1.360976 0.297938 2 6 0 0.640686 -0.711993 1.444290 3 6 0 0.638283 0.707152 1.446157 4 6 0 1.038531 1.360244 0.301130 5 1 0 0.879358 -2.431535 0.181691 6 1 0 0.167769 -1.251056 2.260142 7 1 0 0.163583 1.242614 2.263282 8 1 0 0.872055 2.430776 0.188005 9 6 0 2.118706 -0.768726 -0.580213 10 1 0 2.051505 -1.152429 -1.614723 11 1 0 3.095446 -1.133980 -0.194251 12 6 0 2.117804 0.773608 -0.576393 13 1 0 2.054078 1.162524 -1.609112 14 1 0 3.092681 1.137965 -0.184831 15 6 0 -2.366992 -0.000803 0.324542 16 6 0 -0.597354 0.693438 -0.970557 17 6 0 -0.597449 -0.691877 -0.972196 18 1 0 -3.412594 -0.001036 -0.007610 19 1 0 -0.243743 1.422299 -1.674269 20 1 0 -0.242216 -1.419873 -1.675830 21 1 0 -2.199777 -0.001673 1.409567 22 8 0 -1.710993 -1.164818 -0.248224 23 8 0 -1.712077 1.164478 -0.246514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377419 0.000000 3 C 2.399892 1.419149 0.000000 4 C 2.721225 2.399846 1.377611 0.000000 5 H 1.089238 2.146612 3.392395 3.796997 0.000000 6 H 2.151426 1.086211 2.172219 3.378586 2.493963 7 H 3.378596 2.172295 1.086165 2.151607 4.283074 8 H 3.797202 3.392460 2.146736 1.089289 4.862320 9 C 1.509541 2.507264 2.911364 2.544810 2.209392 10 H 2.172217 3.397345 3.850224 3.318152 2.497427 11 H 2.122656 2.981399 3.481143 3.270697 2.595386 12 C 2.544753 2.910679 2.506812 1.509642 3.518718 13 H 3.320671 3.851592 3.398015 2.172430 4.183802 14 H 3.267770 3.476875 2.978219 2.122522 4.215977 15 C 3.671497 3.287210 3.284950 3.667503 4.058035 16 C 2.919070 3.056054 2.714312 2.176680 3.643324 17 C 2.180028 2.715287 3.054954 2.917017 2.557112 18 H 4.668673 4.363777 4.361716 4.664859 4.935991 19 H 3.645865 3.881086 3.320612 2.355903 4.422440 20 H 2.356144 3.319000 3.878958 3.643862 2.394112 21 H 3.687824 2.928138 2.925467 3.683760 4.110107 22 O 2.814625 2.932584 3.448811 3.773275 2.915359 23 O 3.776991 3.451877 2.932315 2.811420 4.453111 6 7 8 9 10 6 H 0.000000 7 H 2.493676 0.000000 8 H 4.283183 2.494081 0.000000 9 C 3.479427 3.994178 3.518680 0.000000 10 H 4.309613 4.933498 4.180943 1.105421 0.000000 11 H 3.822179 4.503720 4.218658 1.111934 1.762921 12 C 3.993474 3.478894 2.209615 1.542339 2.189096 13 H 4.935044 4.309968 2.497052 2.189187 2.314962 14 H 4.498936 3.818877 2.596449 2.177252 2.893880 15 C 3.425594 3.421784 4.052486 4.640019 4.960857 16 C 3.847582 3.367244 2.553384 3.109224 3.292207 17 C 3.368419 3.845743 3.640943 2.745370 2.764400 18 H 4.418625 4.415048 4.930536 5.613599 5.810757 19 H 4.774491 3.962639 2.393761 3.402752 3.449774 20 H 3.960866 4.771804 4.420744 2.682969 2.310069 21 H 2.808863 2.804024 4.104287 4.816315 5.342656 22 O 3.135137 3.951889 4.448677 3.864415 4.002982 23 O 3.956255 3.134212 2.910336 4.303897 4.626511 11 12 13 14 15 11 H 0.000000 12 C 2.177317 0.000000 13 H 2.891403 1.105362 0.000000 14 H 2.271966 1.111964 1.762917 0.000000 15 C 5.602809 4.639482 4.963689 5.600382 0.000000 16 C 4.192718 2.744790 2.767289 3.798859 2.300189 17 C 3.799754 3.110772 3.297736 4.193486 2.300086 18 H 6.608554 5.613277 5.814050 6.606613 1.097091 19 H 4.458161 2.683847 2.313377 3.664833 3.244788 20 H 3.662895 3.404382 3.456327 4.459502 3.244984 21 H 5.647455 4.815247 5.344442 5.643668 1.097835 22 O 4.806841 4.304054 4.630799 5.327487 1.453728 23 O 5.328970 3.863883 4.005072 4.805227 1.453581 16 17 18 19 20 16 C 0.000000 17 C 1.385316 0.000000 18 H 3.055345 3.054951 0.000000 19 H 1.073075 2.255605 3.852953 0.000000 20 H 2.256018 1.072973 3.853226 2.842174 0.000000 21 H 2.952275 2.952394 1.865292 3.919670 3.919568 22 O 2.283653 1.409890 2.075507 3.298424 2.064078 23 O 1.410221 2.283651 2.075392 2.064210 3.298834 21 22 23 21 H 0.000000 22 O 2.083288 0.000000 23 O 2.083354 2.329296 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491928 1.0783569 0.9917078 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9756639607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.071575 0.000053 -0.007551 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710341932705E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.41D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008109143 -0.003125698 0.006947085 2 6 0.000545411 -0.002541187 -0.000903187 3 6 0.000544184 0.002561202 -0.000929582 4 6 0.008160626 0.003128524 0.007038131 5 1 0.000198055 -0.000074959 0.000082694 6 1 -0.000527105 0.000158369 -0.000254392 7 1 -0.000531625 -0.000160526 -0.000256038 8 1 0.000196798 0.000069606 0.000077379 9 6 -0.000322094 0.000040851 0.000157502 10 1 -0.000261024 -0.000028183 0.000065144 11 1 0.000121014 0.000068807 -0.000230882 12 6 -0.000334062 -0.000033297 0.000166862 13 1 -0.000279941 0.000015838 0.000055164 14 1 0.000122011 -0.000060838 -0.000238186 15 6 -0.000644781 -0.000009097 0.000360679 16 6 -0.007941293 -0.002523053 -0.007707997 17 6 -0.007880537 0.002515919 -0.007663077 18 1 -0.000044556 0.000000290 0.000030836 19 1 0.000625377 0.000113277 0.000983494 20 1 0.000609860 -0.000107944 0.000959695 21 1 -0.000017124 0.000000379 0.000021053 22 8 -0.000245529 -0.000332926 0.000629839 23 8 -0.000202809 0.000324648 0.000607785 ------------------------------------------------------------------- Cartesian Forces: Max 0.008160626 RMS 0.002762912 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 = 0.000019519 at pt 24 Maximum DWI gradient std dev = 0.030300748 at pt 22 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056335 -1.365783 0.309901 2 6 0 0.641758 -0.716510 1.442355 3 6 0 0.639339 0.711687 1.444218 4 6 0 1.051828 1.365082 0.313241 5 1 0 0.883970 -2.433736 0.183852 6 1 0 0.157341 -1.248622 2.256041 7 1 0 0.153061 1.240141 2.259136 8 1 0 0.876665 2.432960 0.190140 9 6 0 2.118348 -0.768677 -0.579905 10 1 0 2.046372 -1.152744 -1.613758 11 1 0 3.098249 -1.132680 -0.199132 12 6 0 2.117413 0.773563 -0.576115 13 1 0 2.048578 1.162642 -1.608268 14 1 0 3.095525 1.136826 -0.189995 15 6 0 -2.368021 -0.000818 0.325109 16 6 0 -0.610598 0.688338 -0.983038 17 6 0 -0.610597 -0.686802 -0.984604 18 1 0 -3.413596 -0.001021 -0.006968 19 1 0 -0.230931 1.428280 -1.659641 20 1 0 -0.229708 -1.425702 -1.661529 21 1 0 -2.200128 -0.001660 1.409995 22 8 0 -1.711409 -1.165264 -0.247448 23 8 0 -1.712444 1.164909 -0.245759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369628 0.000000 3 C 2.403423 1.428200 0.000000 4 C 2.730870 2.403348 1.369738 0.000000 5 H 1.089092 2.142746 3.397359 3.804725 0.000000 6 H 2.146947 1.086227 2.175819 3.377281 2.495286 7 H 3.377315 2.175876 1.086196 2.147068 4.282336 8 H 3.804874 3.397408 2.142852 1.089128 4.866705 9 C 1.508695 2.504511 2.911360 2.547175 2.208944 10 H 2.173941 3.391617 3.847995 3.322934 2.494698 11 H 2.117277 2.983626 3.485473 3.269431 2.596623 12 C 2.547098 2.910686 2.504052 1.508748 3.519331 13 H 3.325184 3.849241 3.392195 2.174095 4.183531 14 H 3.266687 3.481436 2.980645 2.117084 4.216592 15 C 3.686404 3.289258 3.286986 3.682552 4.063802 16 C 2.944447 3.069938 2.730286 2.214042 3.652767 17 C 2.217075 2.731191 3.068760 2.942497 2.578914 18 H 4.684364 4.365587 4.363505 4.680682 4.942022 19 H 3.652798 3.870928 3.302244 2.354087 4.422289 20 H 2.354577 3.300985 3.869023 3.651099 2.379463 21 H 3.698052 2.930593 2.927902 3.694060 4.114618 22 O 2.830416 2.931588 3.451187 3.788469 2.920793 23 O 3.792004 3.454233 2.931265 2.827322 4.458270 6 7 8 9 10 6 H 0.000000 7 H 2.488768 0.000000 8 H 4.282454 2.495429 0.000000 9 C 3.481162 3.994729 3.519265 0.000000 10 H 4.307317 4.930500 4.180854 1.105233 0.000000 11 H 3.832787 4.510819 4.219094 1.112516 1.762957 12 C 3.994023 3.480664 2.209118 1.542245 2.189157 13 H 4.931922 4.307645 2.494266 2.189153 2.315393 14 H 4.506260 3.829753 2.597654 2.176660 2.893088 15 C 3.415108 3.411201 4.058260 4.640707 4.957116 16 C 3.851386 3.376294 2.575268 3.119705 3.293460 17 C 3.377447 3.849433 3.650327 2.760005 2.769913 18 H 4.407869 4.404175 4.936543 5.614264 5.806848 19 H 4.759110 3.942038 2.378621 3.392869 3.442368 20 H 3.940625 4.756558 4.420635 2.667388 2.292886 21 H 2.797922 2.792958 4.108781 4.816353 5.338618 22 O 3.125161 3.942738 4.453855 3.864563 3.998484 23 O 3.947179 3.124143 2.915723 4.304111 4.622946 11 12 13 14 15 11 H 0.000000 12 C 2.176675 0.000000 13 H 2.890671 1.105198 0.000000 14 H 2.269526 1.112544 1.763028 0.000000 15 C 5.606786 4.640149 4.959630 5.604454 0.000000 16 C 4.205492 2.759510 2.772561 3.816466 2.296676 17 C 3.817239 3.121148 3.298577 4.206230 2.296620 18 H 6.612239 5.613908 5.809786 6.610360 1.097043 19 H 4.446914 2.667846 2.295509 3.648303 3.247878 20 H 3.646884 3.394682 3.448615 4.448499 3.247985 21 H 5.651663 4.815264 5.340133 5.648015 1.097800 22 O 4.810011 4.304294 4.626929 5.330060 1.454268 23 O 5.331402 3.863947 4.000215 4.808374 1.454163 16 17 18 19 20 16 C 0.000000 17 C 1.375141 0.000000 18 H 3.047084 3.046780 0.000000 19 H 1.072126 2.252420 3.860517 0.000000 20 H 2.252686 1.072043 3.860626 2.853983 0.000000 21 H 2.954541 2.954680 1.865553 3.917287 3.917233 22 O 2.277875 1.408585 2.076230 3.303419 2.064677 23 O 1.408816 2.277892 2.076134 2.064778 3.303661 21 22 23 21 H 0.000000 22 O 2.083252 0.000000 23 O 2.083325 2.330174 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432744 1.0746474 0.9886616 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7313990987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000082 0.000001 0.000199 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942463620970E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.21D-06 Max=9.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.51D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=9.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012798234 -0.004881856 0.010864040 2 6 0.000821224 -0.003501792 -0.001265519 3 6 0.000808434 0.003504336 -0.001248119 4 6 0.012867230 0.004912026 0.010960348 5 1 0.000467282 -0.000197162 0.000240081 6 1 -0.000809834 0.000216040 -0.000354435 7 1 -0.000813565 -0.000219499 -0.000356759 8 1 0.000464509 0.000196389 0.000239670 9 6 -0.000217596 0.000011733 0.000407302 10 1 -0.000458919 -0.000026306 0.000100794 11 1 0.000248647 0.000120304 -0.000445923 12 6 -0.000223828 -0.000014417 0.000383157 13 1 -0.000467532 0.000021373 0.000097115 14 1 0.000252721 -0.000116053 -0.000457546 15 6 -0.001063118 -0.000008095 0.000587197 16 6 -0.012496477 -0.003638065 -0.012163874 17 6 -0.012436445 0.003632244 -0.012091788 18 1 -0.000083582 0.000000400 0.000056943 19 1 0.000833414 0.000269479 0.001226770 20 1 0.000829019 -0.000272208 0.001216745 21 1 -0.000032371 0.000000736 0.000033344 22 8 -0.000657936 -0.000541722 0.000990198 23 8 -0.000629509 0.000532114 0.000980260 ------------------------------------------------------------------- Cartesian Forces: Max 0.012867230 RMS 0.004322167 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 = 0.000015890 at pt 45 Maximum DWI gradient std dev = 0.018995162 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 = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.51551 # 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 1.069955 -1.370908 0.321524 2 6 0 0.642651 -0.720173 1.441010 3 6 0 0.640220 0.715352 1.442891 4 6 0 1.065516 1.370237 0.324962 5 1 0 0.890930 -2.436677 0.187694 6 1 0 0.147127 -1.246227 2.252029 7 1 0 0.142799 1.237703 2.255105 8 1 0 0.883586 2.435894 0.193978 9 6 0 2.118292 -0.768681 -0.579396 10 1 0 2.040253 -1.152956 -1.612610 11 1 0 3.101913 -1.131152 -0.205311 12 6 0 2.117354 0.773564 -0.575629 13 1 0 2.042374 1.162802 -1.607173 14 1 0 3.099251 1.135348 -0.196297 15 6 0 -2.369175 -0.000826 0.325742 16 6 0 -0.623990 0.684369 -0.995955 17 6 0 -0.623926 -0.682843 -0.997447 18 1 0 -3.414759 -0.001018 -0.006200 19 1 0 -0.220558 1.433459 -1.646961 20 1 0 -0.219398 -1.430868 -1.648907 21 1 0 -2.200577 -0.001652 1.410468 22 8 0 -1.712066 -1.165707 -0.246650 23 8 0 -1.713080 1.165345 -0.244967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363560 0.000000 3 C 2.407201 1.435527 0.000000 4 C 2.741151 2.407113 1.363641 0.000000 5 H 1.088955 2.139821 3.402008 3.813387 0.000000 6 H 2.143363 1.086291 2.178449 3.376820 2.496376 7 H 3.376863 2.178504 1.086264 2.143460 4.281934 8 H 3.813496 3.402043 2.139925 1.088981 4.872581 9 C 1.507762 2.502381 2.911477 2.549740 2.208405 10 H 2.174823 3.386029 3.845355 3.327282 2.491982 11 H 2.112793 2.987851 3.490857 3.268800 2.597556 12 C 2.549645 2.910813 2.501946 1.507795 3.520288 13 H 3.329438 3.846588 3.386612 2.174955 4.183732 14 H 3.266114 3.486921 2.984990 2.112573 4.217048 15 C 3.701994 3.291258 3.288980 3.698231 4.071942 16 C 2.971425 3.084788 2.747209 2.251592 3.665642 17 C 2.254407 2.748033 3.083547 2.969531 2.602937 18 H 4.700708 4.367399 4.365307 4.697113 4.950655 19 H 3.661261 3.862490 3.286914 2.355094 4.424852 20 H 2.355552 3.285697 3.860624 3.659693 2.370144 21 H 3.709048 2.932771 2.930063 3.705099 4.120914 22 O 2.846852 2.931107 3.453430 3.804302 2.929097 23 O 3.807726 3.456467 2.930765 2.843835 4.465717 6 7 8 9 10 6 H 0.000000 7 H 2.483936 0.000000 8 H 4.282052 2.496532 0.000000 9 C 3.482888 3.995316 3.520215 0.000000 10 H 4.304424 4.926946 4.181087 1.105119 0.000000 11 H 3.844805 4.519013 4.219506 1.113030 1.762976 12 C 3.994622 3.482434 2.208579 1.542251 2.189236 13 H 4.928370 4.304787 2.491526 2.189228 2.315765 14 H 4.514559 3.841933 2.598635 2.175862 2.892016 15 C 3.404906 3.400943 4.066377 4.641793 4.952542 16 C 3.856323 3.385784 2.599340 3.131292 3.294574 17 C 3.386890 3.854278 3.663142 2.775229 2.774398 18 H 4.397406 4.393649 4.945137 5.615382 5.802126 19 H 4.745318 3.923834 2.369192 3.385164 3.435402 20 H 3.922466 4.742760 4.423195 2.654645 2.276966 21 H 2.787275 2.782234 4.115038 4.816692 5.333773 22 O 3.115522 3.933915 4.461288 3.865228 3.993233 23 O 3.938406 3.114464 2.923977 4.304848 4.618710 11 12 13 14 15 11 H 0.000000 12 C 2.175876 0.000000 13 H 2.889648 1.105085 0.000000 14 H 2.266520 1.113060 1.763041 0.000000 15 C 5.611815 4.641238 4.954993 5.609554 0.000000 16 C 4.219430 2.774815 2.777046 3.834757 2.293915 17 C 3.835406 3.132677 3.299595 4.220155 2.293877 18 H 6.616937 5.615024 5.804988 6.615118 1.097010 19 H 4.437837 2.655004 2.279407 3.635165 3.250429 20 H 3.633856 3.387013 3.441580 4.439479 3.250508 21 H 5.657111 4.815606 5.335235 5.653550 1.097750 22 O 4.814281 4.305050 4.622639 5.333494 1.454776 23 O 5.334757 3.864590 3.994878 4.812671 1.454690 16 17 18 19 20 16 C 0.000000 17 C 1.367212 0.000000 18 H 3.039368 3.039112 0.000000 19 H 1.071309 2.250180 3.866877 0.000000 20 H 2.250393 1.071254 3.866948 2.864328 0.000000 21 H 2.957553 2.957685 1.865794 3.915085 3.915035 22 O 2.273356 1.407445 2.076892 3.307738 2.065114 23 O 1.407635 2.273385 2.076806 2.065211 3.307938 21 22 23 21 H 0.000000 22 O 2.083196 0.000000 23 O 2.083267 2.331053 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365834 1.0705027 0.9853171 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4390956272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124483640479E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=7.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=7.37D-08 Max=5.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=7.47D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.06D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015234412 -0.005882268 0.012369321 2 6 0.000808067 -0.003335774 -0.000946705 3 6 0.000797534 0.003335478 -0.000928903 4 6 0.015307716 0.005916650 0.012476541 5 1 0.000776844 -0.000311731 0.000448757 6 1 -0.000914145 0.000233040 -0.000387839 7 1 -0.000918233 -0.000237132 -0.000389918 8 1 0.000773654 0.000311172 0.000449187 9 6 0.000153957 -0.000043807 0.000707645 10 1 -0.000620205 -0.000014633 0.000131552 11 1 0.000372260 0.000158356 -0.000644907 12 6 0.000153402 0.000042016 0.000683853 13 1 -0.000627920 0.000009506 0.000126532 14 1 0.000378117 -0.000153608 -0.000656172 15 6 -0.001360177 -0.000008819 0.000749671 16 6 -0.014718420 -0.003243048 -0.014538712 17 6 -0.014648917 0.003234030 -0.014457928 18 1 -0.000113778 0.000000234 0.000077385 19 1 0.000763755 0.000308037 0.001166710 20 1 0.000758469 -0.000307717 0.001161455 21 1 -0.000048823 0.000000803 0.000044057 22 8 -0.001168512 -0.000637094 0.001184291 23 8 -0.001139056 0.000626308 0.001174127 ------------------------------------------------------------------- Cartesian Forces: Max 0.015307716 RMS 0.005053664 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 = 0.000010564 at pt 45 Maximum DWI gradient std dev = 0.010375808 at pt 47 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77327 # 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 1.083857 -1.376204 0.332794 2 6 0 0.643383 -0.723067 1.440207 3 6 0 0.640944 0.718245 1.442103 4 6 0 1.079483 1.375563 0.336327 5 1 0 0.900528 -2.440392 0.193449 6 1 0 0.137343 -1.243958 2.248191 7 1 0 0.132971 1.235389 2.251248 8 1 0 0.893151 2.439607 0.199742 9 6 0 2.118624 -0.768735 -0.578663 10 1 0 2.033156 -1.153007 -1.611255 11 1 0 3.106469 -1.129469 -0.212855 12 6 0 2.117687 0.773617 -0.574917 13 1 0 2.035200 1.162800 -1.605876 14 1 0 3.103876 1.133719 -0.203956 15 6 0 -2.370451 -0.000834 0.326440 16 6 0 -0.637475 0.681446 -1.009211 17 6 0 -0.637349 -0.679928 -1.010631 18 1 0 -3.416092 -0.001016 -0.005294 19 1 0 -0.212839 1.437874 -1.636660 20 1 0 -0.211733 -1.435271 -1.638649 21 1 0 -2.201143 -0.001643 1.410992 22 8 0 -1.713003 -1.166144 -0.245843 23 8 0 -1.713999 1.165774 -0.244167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359032 0.000000 3 C 2.411111 1.441316 0.000000 4 C 2.751773 2.411013 1.359089 0.000000 5 H 1.088817 2.137693 3.406392 3.822820 0.000000 6 H 2.140589 1.086389 2.180282 3.377090 2.497172 7 H 3.377139 2.180335 1.086366 2.140667 4.281945 8 H 3.822889 3.406412 2.137792 1.088836 4.880009 9 C 1.506822 2.500851 2.911725 2.552457 2.207793 10 H 2.174928 3.380493 3.842243 3.331101 2.489410 11 H 2.109400 2.994089 3.497392 3.268862 2.598033 12 C 2.552346 2.911075 2.500441 1.506842 3.521607 13 H 3.333172 3.843471 3.381088 2.175044 4.184262 14 H 3.266235 3.493558 2.991348 2.109161 4.217457 15 C 3.718055 3.293220 3.290939 3.714379 4.082700 16 C 2.999648 3.100468 2.764896 2.289152 3.682081 17 C 2.291755 2.765635 3.099165 2.997808 2.629469 18 H 4.717519 4.369229 4.367131 4.714008 4.962183 19 H 3.671403 3.856150 3.274995 2.359377 4.430557 20 H 2.359795 3.273807 3.854313 3.669954 2.367272 21 H 3.720639 2.934729 2.932007 3.716734 4.129198 22 O 2.863804 2.931149 3.455597 3.820625 2.940618 23 O 3.823942 3.458625 2.930792 2.860861 4.475678 6 7 8 9 10 6 H 0.000000 7 H 2.479352 0.000000 8 H 4.282060 2.497337 0.000000 9 C 3.484596 3.995964 3.521528 0.000000 10 H 4.300895 4.922811 4.181650 1.105086 0.000000 11 H 3.858181 4.528361 4.219872 1.113455 1.762974 12 C 3.995285 3.484184 2.207965 1.542357 2.189297 13 H 4.924244 4.301297 2.488930 2.189282 2.315814 14 H 4.524012 3.855469 2.599157 2.174962 2.890683 15 C 3.395219 3.391203 4.077120 4.643348 4.947112 16 C 3.862407 3.395738 2.625932 3.143959 3.295443 17 C 3.396792 3.860270 3.679529 2.791034 2.777796 18 H 4.387481 4.383666 4.956638 5.617047 5.796593 19 H 4.733594 3.908505 2.366233 3.379970 3.428965 20 H 3.907170 4.731020 4.428898 2.645450 2.262731 21 H 2.777186 2.772069 4.123286 4.817421 5.328124 22 O 3.106451 3.925614 4.471244 3.866532 3.987258 23 O 3.930155 3.105357 2.935462 4.306182 4.613766 11 12 13 14 15 11 H 0.000000 12 C 2.174975 0.000000 13 H 2.888360 1.105055 0.000000 14 H 2.263207 1.113487 1.763036 0.000000 15 C 5.617946 4.642801 4.949510 5.615762 0.000000 16 C 4.234467 2.790704 2.780450 3.853660 2.291872 17 C 3.854180 3.145292 3.300376 4.235187 2.291849 18 H 6.622710 5.616693 5.799389 6.620957 1.097001 19 H 4.431284 2.645730 2.265015 3.625707 3.252527 20 H 3.624482 3.381850 3.435077 4.432981 3.252576 21 H 5.663887 4.816343 5.329543 5.660418 1.097688 22 O 4.819725 4.306408 4.617650 5.337925 1.455230 23 O 5.339104 3.865876 3.988828 4.818149 1.455162 16 17 18 19 20 16 C 0.000000 17 C 1.361375 0.000000 18 H 3.032213 3.032002 0.000000 19 H 1.070603 2.248823 3.872026 0.000000 20 H 2.248986 1.070560 3.872060 2.873146 0.000000 21 H 2.961259 2.961381 1.866003 3.913278 3.913228 22 O 2.270039 1.406534 2.077474 3.311460 2.065466 23 O 1.406687 2.270079 2.077398 2.065564 3.311619 21 22 23 21 H 0.000000 22 O 2.083133 0.000000 23 O 2.083201 2.331919 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292446 1.0659348 0.9816923 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1001595205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157619089447E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.44D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.86D-09 Max=6.85D-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 0.016132739 -0.006171886 0.012649861 2 6 0.000716962 -0.002774750 -0.000537543 3 6 0.000709244 0.002770643 -0.000519445 4 6 0.016204627 0.006207679 0.012755742 5 1 0.001065712 -0.000400744 0.000655467 6 1 -0.000906124 0.000224908 -0.000382690 7 1 -0.000910028 -0.000229222 -0.000384731 8 1 0.001062929 0.000400803 0.000656946 9 6 0.000629686 -0.000098579 0.000985120 10 1 -0.000736907 0.000004440 0.000158184 11 1 0.000465404 0.000173665 -0.000801956 12 6 0.000634204 0.000098535 0.000962171 13 1 -0.000743763 -0.000009541 0.000152757 14 1 0.000472199 -0.000168519 -0.000812853 15 6 -0.001548277 -0.000008507 0.000846961 16 6 -0.015471337 -0.002480678 -0.015457724 17 6 -0.015403212 0.002473084 -0.015374884 18 1 -0.000136253 0.000000077 0.000095967 19 1 0.000546993 0.000282183 0.000940507 20 1 0.000542906 -0.000282609 0.000936488 21 1 -0.000060984 0.000000823 0.000051072 22 8 -0.001647364 -0.000641271 0.001217251 23 8 -0.001619356 0.000629466 0.001207331 ------------------------------------------------------------------- Cartesian Forces: Max 0.016204627 RMS 0.005287782 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 = 0.000006435 at pt 34 Maximum DWI gradient std dev = 0.007227424 at pt 47 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 1.03104 # 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 1.097904 -1.381474 0.343783 2 6 0 0.644002 -0.725333 1.439795 3 6 0 0.641557 0.720506 1.441707 4 6 0 1.093590 1.380864 0.347406 5 1 0 0.912760 -2.444780 0.201134 6 1 0 0.128164 -1.241852 2.244552 7 1 0 0.123752 1.233239 2.247592 8 1 0 0.905357 2.443998 0.207447 9 6 0 2.119366 -0.768828 -0.577717 10 1 0 2.025148 -1.152862 -1.609678 11 1 0 3.111783 -1.127775 -0.221658 12 6 0 2.118435 0.773710 -0.573990 13 1 0 2.027126 1.162605 -1.604359 14 1 0 3.109265 1.132081 -0.212865 15 6 0 -2.371840 -0.000841 0.327193 16 6 0 -0.650992 0.679329 -1.022654 17 6 0 -0.650809 -0.677818 -1.024003 18 1 0 -3.417600 -0.001016 -0.004211 19 1 0 -0.207919 1.441508 -1.629006 20 1 0 -0.206854 -1.438904 -1.631026 21 1 0 -2.201797 -0.001635 1.411560 22 8 0 -1.714216 -1.166553 -0.245069 23 8 0 -1.715193 1.166176 -0.243400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355651 0.000000 3 C 2.414956 1.445843 0.000000 4 C 2.762343 2.414852 1.355692 0.000000 5 H 1.088690 2.136120 3.410514 3.832707 0.000000 6 H 2.138413 1.086514 2.181509 3.377846 2.497635 7 H 3.377896 2.181559 1.086493 2.138477 4.282329 8 H 3.832739 3.410520 2.136214 1.088703 4.888787 9 C 1.505949 2.499790 2.912063 2.555238 2.207107 10 H 2.174409 3.374853 3.838592 3.334328 2.487066 11 H 2.107082 3.002054 3.504988 3.269587 2.597875 12 C 2.555114 2.911429 2.499407 1.505959 3.523230 13 H 3.336323 3.839821 3.375466 2.174514 4.185074 14 H 3.267016 3.501257 2.999431 2.106832 4.217815 15 C 3.734373 3.295159 3.292878 3.730780 4.096014 16 C 3.028646 3.116688 2.783066 2.326539 3.701761 17 C 2.328941 2.783720 3.115325 3.026857 2.658545 18 H 4.734610 4.371086 4.368985 4.731180 4.976561 19 H 3.683245 3.852079 3.266609 2.367237 4.439433 20 H 2.367607 3.265438 3.850265 3.681906 2.371104 21 H 3.732577 2.936513 2.933779 3.728713 4.139390 22 O 2.881138 2.931660 3.457726 3.837204 2.955328 23 O 3.840419 3.460745 2.931293 2.878265 4.488067 6 7 8 9 10 6 H 0.000000 7 H 2.475097 0.000000 8 H 4.282442 2.497806 0.000000 9 C 3.486236 3.996639 3.523144 0.000000 10 H 4.296691 4.918060 4.182496 1.105125 0.000000 11 H 3.872619 4.538712 4.220190 1.113783 1.762953 12 C 3.995979 3.485865 2.207275 1.542543 2.189300 13 H 4.919511 4.297133 2.486558 2.189277 2.315474 14 H 4.534470 3.870061 2.599038 2.174045 2.889180 15 C 3.386206 3.382139 4.090427 4.645385 4.940863 16 C 3.869452 3.406106 2.655076 3.157533 3.295945 17 C 3.407108 3.867224 3.699170 2.807370 2.780185 18 H 4.378248 4.374377 4.971001 5.619291 5.790318 19 H 4.724174 3.896330 2.370006 3.377432 3.423116 20 H 3.895019 4.721581 4.437783 2.640031 2.250358 21 H 2.767803 2.762615 4.133451 4.818533 5.321679 22 O 3.098104 3.917970 4.483638 3.868487 3.980602 23 O 3.922559 3.096975 2.950149 4.308115 4.608124 11 12 13 14 15 11 H 0.000000 12 C 2.174057 0.000000 13 H 2.886899 1.105096 0.000000 14 H 2.259875 1.113816 1.763012 0.000000 15 C 5.625063 4.644850 4.943218 5.622961 0.000000 16 C 4.250376 2.807122 2.782850 3.873019 2.290423 17 C 3.873411 3.158823 3.300804 4.251099 2.290410 18 H 6.629457 5.618944 5.793058 6.627776 1.097015 19 H 4.427445 2.640253 2.252515 3.620071 3.254172 20 H 3.618904 3.379342 3.429173 4.429198 3.254199 21 H 5.671836 4.817466 5.323064 5.668461 1.097618 22 O 4.826211 4.308367 4.611972 5.343288 1.455623 23 O 5.344378 3.867820 3.982107 4.824676 1.455571 16 17 18 19 20 16 C 0.000000 17 C 1.357149 0.000000 18 H 3.025593 3.025420 0.000000 19 H 1.069996 2.248049 3.875936 0.000000 20 H 2.248174 1.069964 3.875943 2.880412 0.000000 21 H 2.965486 2.965595 1.866168 3.911937 3.911888 22 O 2.267678 1.405857 2.077981 3.314542 2.065718 23 O 1.405981 2.267724 2.077916 2.065814 3.314669 21 22 23 21 H 0.000000 22 O 2.083072 0.000000 23 O 2.083136 2.332729 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215168 1.0610004 0.9778406 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7236508115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191280622730E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.22D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=3.46D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-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 0.016085433 -0.005964468 0.012307077 2 6 0.000622733 -0.002163856 -0.000204616 3 6 0.000618358 0.002156833 -0.000187859 4 6 0.016152180 0.005998580 0.012405610 5 1 0.001303711 -0.000456773 0.000831969 6 1 -0.000834158 0.000203166 -0.000356064 7 1 -0.000837617 -0.000207344 -0.000357970 8 1 0.001301678 0.000457474 0.000834476 9 6 0.001103113 -0.000136180 0.001205955 10 1 -0.000811235 0.000026002 0.000181285 11 1 0.000521685 0.000166967 -0.000909290 12 6 0.001111607 0.000138213 0.001184432 13 1 -0.000817340 -0.000030920 0.000175657 14 1 0.000528923 -0.000161495 -0.000919564 15 6 -0.001653397 -0.000007625 0.000896450 16 6 -0.015373913 -0.001762676 -0.015434879 17 6 -0.015311983 0.001756543 -0.015356295 18 1 -0.000152246 -0.000000048 0.000113739 19 1 0.000285856 0.000231769 0.000650501 20 1 0.000282780 -0.000232564 0.000647657 21 1 -0.000066519 0.000000794 0.000054717 22 8 -0.002042480 -0.000578696 0.001123350 23 8 -0.002017169 0.000566302 0.001113663 ------------------------------------------------------------------- Cartesian Forces: Max 0.016152180 RMS 0.005233449 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 = 0.000003887 at pt 34 Maximum DWI gradient std dev = 0.005234264 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28882 # 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 1.111999 -1.386561 0.354547 2 6 0 0.644547 -0.727102 1.439659 3 6 0 0.642100 0.722268 1.441585 4 6 0 1.107742 1.385980 0.358253 5 1 0 0.927509 -2.449701 0.210666 6 1 0 0.119726 -1.239939 2.241145 7 1 0 0.115279 1.231285 2.244168 8 1 0 0.920089 2.448927 0.217009 9 6 0 2.120523 -0.768945 -0.576576 10 1 0 2.016338 -1.152507 -1.607860 11 1 0 3.117689 -1.126209 -0.231552 12 6 0 2.119601 0.773830 -0.572868 13 1 0 2.018255 1.162201 -1.602604 14 1 0 3.115252 1.130576 -0.222862 15 6 0 -2.373332 -0.000847 0.327997 16 6 0 -0.664510 0.677806 -1.036148 17 6 0 -0.664275 -0.676300 -1.037430 18 1 0 -3.419283 -0.001017 -0.002915 19 1 0 -0.205752 1.444407 -1.624075 20 1 0 -0.204717 -1.441805 -1.626117 21 1 0 -2.202488 -0.001627 1.412161 22 8 0 -1.715692 -1.166915 -0.244370 23 8 0 -1.716654 1.166530 -0.242707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353095 0.000000 3 C 2.418598 1.449373 0.000000 4 C 2.772547 2.418492 1.353123 0.000000 5 H 1.088579 2.134909 3.414382 3.842748 0.000000 6 H 2.136669 1.086655 2.182299 3.378892 2.497775 7 H 3.378940 2.182347 1.086636 2.136724 4.283048 8 H 3.842749 3.414375 2.134998 1.088586 4.898638 9 C 1.505179 2.499092 2.912461 2.557994 2.206348 10 H 2.173397 3.368999 3.834374 3.336925 2.485015 11 H 2.105728 3.011423 3.513516 3.270910 2.596936 12 C 2.557861 2.911846 2.498737 1.505182 3.525075 13 H 3.338852 3.835610 3.369634 2.173494 4.186109 14 H 3.268395 3.509890 3.008917 2.105475 4.218121 15 C 3.750792 3.297094 3.294814 3.747276 4.111715 16 C 3.058043 3.133212 2.801493 2.363629 3.724294 17 C 2.365844 2.802064 3.131792 3.056301 2.690069 18 H 4.751845 4.372978 4.370876 4.748490 4.993623 19 H 3.696727 3.850315 3.261688 2.378719 4.451362 20 H 2.379038 3.260526 3.848520 3.695490 2.381504 21 H 3.744651 2.938142 2.935399 3.740828 4.151330 22 O 2.898755 2.932596 3.459861 3.853856 2.973064 23 O 3.856976 3.462870 2.932222 2.895949 4.502696 6 7 8 9 10 6 H 0.000000 7 H 2.471230 0.000000 8 H 4.283158 2.497949 0.000000 9 C 3.487776 3.997315 3.524985 0.000000 10 H 4.291809 4.912699 4.183568 1.105224 0.000000 11 H 3.887795 4.549883 4.220457 1.114010 1.762921 12 C 3.996678 3.487444 2.206510 1.542780 2.189211 13 H 4.914173 4.292290 2.484477 2.189182 2.314715 14 H 4.545751 3.885386 2.598130 2.173195 2.887611 15 C 3.377991 3.373876 4.106133 4.647899 4.933869 16 C 3.877296 3.416853 2.686676 3.171861 3.296035 17 C 3.417806 3.874980 3.721676 2.824194 2.781699 18 H 4.369819 4.365899 4.988060 5.622122 5.783404 19 H 4.717157 3.887388 2.380372 3.377534 3.417880 20 H 3.886094 4.714542 4.449730 2.638375 2.239891 21 H 2.759223 2.753969 4.145370 4.819988 5.314466 22 O 3.090611 3.911092 4.498281 3.871084 3.973331 23 O 3.915726 3.089453 2.967877 4.310622 4.601826 11 12 13 14 15 11 H 0.000000 12 C 2.173206 0.000000 13 H 2.885370 1.105197 0.000000 14 H 2.256803 1.114044 1.762978 0.000000 15 C 5.633014 4.647378 4.936187 5.630996 0.000000 16 C 4.266951 2.824026 2.784374 3.892690 2.289440 17 C 3.892956 3.173115 3.300830 4.267686 2.289433 18 H 6.637043 5.621785 5.786096 6.635438 1.097049 19 H 4.426335 2.638556 2.241943 3.618143 3.255418 20 H 3.617015 3.379471 3.423888 4.428145 3.255428 21 H 5.680736 4.818934 5.315823 5.677459 1.097542 22 O 4.833570 4.310902 4.605643 5.349481 1.455957 23 O 5.350481 3.870410 3.974781 4.832081 1.455918 16 17 18 19 20 16 C 0.000000 17 C 1.354107 0.000000 18 H 3.019462 3.019321 0.000000 19 H 1.069483 2.247619 3.878684 0.000000 20 H 2.247715 1.069459 3.878671 2.886213 0.000000 21 H 2.970054 2.970148 1.866288 3.911099 3.911053 22 O 2.266030 1.405391 2.078423 3.317003 2.065873 23 O 1.405492 2.266078 2.078368 2.065966 3.317105 21 22 23 21 H 0.000000 22 O 2.083018 0.000000 23 O 2.083078 2.333446 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9136175 1.0557540 0.9738102 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3182905305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224142007476E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.28D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015490741 -0.005453788 0.011654158 2 6 0.000550930 -0.001634605 0.000022789 3 6 0.000549877 0.001625626 0.000037411 4 6 0.015550535 0.005484253 0.011742235 5 1 0.001478075 -0.000480298 0.000964880 6 1 -0.000730648 0.000174980 -0.000318057 7 1 -0.000733476 -0.000178798 -0.000319774 8 1 0.001476880 0.000481582 0.000968231 9 6 0.001515795 -0.000151822 0.001359261 10 1 -0.000847513 0.000046348 0.000200969 11 1 0.000543718 0.000144267 -0.000968043 12 6 0.001527039 0.000155938 0.001339270 13 1 -0.000852901 -0.000050944 0.000195353 14 1 0.000550965 -0.000138604 -0.000977505 15 6 -0.001696898 -0.000006448 0.000913059 16 6 -0.014805103 -0.001209361 -0.014829704 17 6 -0.014751854 0.001204561 -0.014759120 18 1 -0.000162944 -0.000000143 0.000131030 19 1 0.000037664 0.000177509 0.000361513 20 1 0.000035503 -0.000178486 0.000359726 21 1 -0.000064463 0.000000743 0.000055567 22 8 -0.002341959 -0.000475449 0.000938132 23 8 -0.002319963 0.000462939 0.000928621 ------------------------------------------------------------------- Cartesian Forces: Max 0.015550535 RMS 0.005016281 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 = 0.000002344 at pt 34 Maximum DWI gradient std dev = 0.003924025 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54662 # 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 1.126083 -1.391352 0.365124 2 6 0 0.645055 -0.728484 1.439713 3 6 0 0.642608 0.723641 1.441651 4 6 0 1.121879 1.390797 0.368907 5 1 0 0.944570 -2.454996 0.221885 6 1 0 0.112116 -1.238241 2.238001 7 1 0 0.107639 1.229546 2.241008 8 1 0 0.937140 2.454237 0.228268 9 6 0 2.122082 -0.769071 -0.575263 10 1 0 2.006860 -1.151944 -1.605788 11 1 0 3.124021 -1.124880 -0.242340 12 6 0 2.121171 0.773961 -0.571573 13 1 0 2.008721 1.161591 -1.600596 14 1 0 3.121667 1.129312 -0.233747 15 6 0 -2.374918 -0.000853 0.328848 16 6 0 -0.678015 0.676705 -1.049579 17 6 0 -0.677735 -0.675204 -1.050799 18 1 0 -3.421143 -0.001019 -0.001364 19 1 0 -0.206159 1.446651 -1.621778 20 1 0 -0.205146 -1.444056 -1.623833 21 1 0 -2.203150 -0.001619 1.412786 22 8 0 -1.717421 -1.167216 -0.243788 23 8 0 -1.718369 1.166822 -0.242132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351119 0.000000 3 C 2.421953 1.452129 0.000000 4 C 2.782154 2.421846 1.351139 0.000000 5 H 1.088487 2.133930 3.418003 3.852684 0.000000 6 H 2.135238 1.086802 2.182791 3.380085 2.497638 7 H 3.380129 2.182836 1.086785 2.135285 4.284059 8 H 3.852659 3.417986 2.134012 1.088491 4.909243 9 C 1.504518 2.498677 2.912899 2.560644 2.205521 10 H 2.171998 3.362871 3.829606 3.338883 2.483303 11 H 2.105178 3.021871 3.522821 3.272740 2.595134 12 C 2.560504 2.912307 2.498350 1.504518 3.527056 13 H 3.340752 3.830855 3.363530 2.172088 4.187309 14 H 3.270282 3.519301 3.019480 2.104927 4.218366 15 C 3.767202 3.299046 3.296769 3.763759 4.129559 16 C 3.087558 3.149864 2.820013 2.400343 3.749261 17 C 2.402387 2.820507 3.148394 3.085861 2.723832 18 H 4.769130 4.374914 4.372813 4.765847 5.013112 19 H 3.711725 3.850779 3.260022 2.393664 4.466108 20 H 2.393929 3.258864 3.848998 3.710579 2.398024 21 H 3.756693 2.939613 2.936864 3.752908 4.164786 22 O 2.916595 2.933932 3.462049 3.870459 2.993564 23 O 3.873489 3.465048 2.933555 2.913853 4.519305 6 7 8 9 10 6 H 0.000000 7 H 2.467793 0.000000 8 H 4.284167 2.497811 0.000000 9 C 3.489203 3.997979 3.526963 0.000000 10 H 4.286282 4.906768 4.184806 1.105372 0.000000 11 H 3.903397 4.561677 4.220663 1.114145 1.762887 12 C 3.997369 3.488908 2.205675 1.543037 2.189012 13 H 4.908272 4.286800 2.482733 2.188976 2.313541 14 H 4.557657 3.901130 2.596351 2.172478 2.886073 15 C 3.370657 3.366501 4.123992 4.650869 4.926236 16 C 3.885808 3.427951 2.720522 3.186815 3.295736 17 C 3.428860 3.883411 3.746630 2.841464 2.782506 18 H 4.362268 4.358305 5.007559 5.625532 5.775986 19 H 4.712519 3.881587 2.396880 3.380137 3.413268 20 H 3.880306 4.709881 4.464503 2.640283 2.231283 21 H 2.751484 2.746173 4.158814 4.821717 5.306526 22 O 3.084076 3.905064 4.514915 3.874298 3.965545 23 O 3.909739 3.082892 2.988385 4.313667 4.594949 11 12 13 14 15 11 H 0.000000 12 C 2.172487 0.000000 13 H 2.883869 1.105346 0.000000 14 H 2.254209 1.114178 1.762942 0.000000 15 C 5.641632 4.650366 4.928521 5.639700 0.000000 16 C 4.284019 2.841371 2.785190 3.912546 2.288804 17 C 3.912692 3.188042 3.300475 4.284775 2.288800 18 H 6.645322 5.625209 5.778636 6.643794 1.097099 19 H 4.427834 2.640436 2.233249 3.619635 3.256336 20 H 3.618528 3.382100 3.419231 4.429700 3.256333 21 H 5.690334 4.820680 5.307861 5.687156 1.097464 22 O 4.841627 4.313977 4.598740 5.356390 1.456234 23 O 5.357297 3.873621 3.966945 4.840188 1.456206 16 17 18 19 20 16 C 0.000000 17 C 1.351910 0.000000 18 H 3.013771 3.013657 0.000000 19 H 1.069054 2.247369 3.880414 0.000000 20 H 2.247443 1.069037 3.880386 2.890708 0.000000 21 H 2.974795 2.974872 1.866367 3.910759 3.910716 22 O 2.264887 1.405095 2.078811 3.318896 2.065948 23 O 1.405177 2.264933 2.078764 2.066037 3.318979 21 22 23 21 H 0.000000 22 O 2.082976 0.000000 23 O 2.083031 2.334039 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9057157 1.0502433 0.9696397 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8916890771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000106 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255476172292E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014604035 -0.004791275 0.010853482 2 6 0.000506019 -0.001215678 0.000165822 3 6 0.000507999 0.001205500 0.000178069 4 6 0.014656310 0.004817247 0.010929919 5 1 0.001587480 -0.000475448 0.001051071 6 1 -0.000616568 0.000144894 -0.000275159 7 1 -0.000618674 -0.000148224 -0.000276661 8 1 0.001587056 0.000477180 0.001055014 9 6 0.001843008 -0.000148011 0.001446982 10 1 -0.000851209 0.000063040 0.000217077 11 1 0.000538706 0.000113361 -0.000984595 12 6 0.001855807 0.000153954 0.001428447 13 1 -0.000855893 -0.000067219 0.000211644 14 1 0.000545638 -0.000107649 -0.000993127 15 6 -0.001694880 -0.000005190 0.000908009 16 6 -0.013988333 -0.000817481 -0.013888017 17 6 -0.013944494 0.000813699 -0.013827345 18 1 -0.000169410 -0.000000201 0.000147900 19 1 -0.000170723 0.000129493 0.000108429 20 1 -0.000172118 -0.000130501 0.000107529 21 1 -0.000055134 0.000000676 0.000054265 22 8 -0.002556563 -0.000356144 0.000695327 23 8 -0.002538060 0.000343979 0.000685920 ------------------------------------------------------------------- Cartesian Forces: Max 0.014656310 RMS 0.004712610 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 = 0.000001396 at pt 34 Maximum DWI gradient std dev = 0.003067342 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.80443 # 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 1.140128 -1.395770 0.375537 2 6 0 0.645555 -0.729569 1.439903 3 6 0 0.643112 0.724715 1.441852 4 6 0 1.135972 1.395239 0.379391 5 1 0 0.963680 -2.460500 0.234589 6 1 0 0.105374 -1.236768 2.235142 7 1 0 0.100875 1.228037 2.238134 8 1 0 0.956249 2.459761 0.241020 9 6 0 2.124022 -0.769193 -0.573803 10 1 0 1.996869 -1.151191 -1.603448 11 1 0 3.130630 -1.123853 -0.253812 12 6 0 2.123124 0.774089 -0.570130 13 1 0 1.998679 1.160794 -1.598322 14 1 0 3.128359 1.128353 -0.245311 15 6 0 -2.376589 -0.000857 0.329742 16 6 0 -0.691506 0.675904 -1.062861 17 6 0 -0.691186 -0.674406 -1.064026 18 1 0 -3.423179 -0.001022 0.000487 19 1 0 -0.208887 1.448343 -1.621909 20 1 0 -0.207888 -1.445756 -1.623969 21 1 0 -2.203707 -0.001611 1.413424 22 8 0 -1.719398 -1.167447 -0.243362 23 8 0 -1.720333 1.167044 -0.241713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349555 0.000000 3 C 2.424976 1.454288 0.000000 4 C 2.791014 2.424871 1.349569 0.000000 5 H 1.088417 2.133098 3.421381 3.862302 0.000000 6 H 2.134040 1.086946 2.183091 3.381331 2.497283 7 H 3.381372 2.183133 1.086931 2.134082 4.285316 8 H 3.862256 3.421355 2.133175 1.088418 4.920270 9 C 1.503960 2.498488 2.913370 2.563121 2.204634 10 H 2.170301 3.356455 3.824334 3.340224 2.481964 11 H 2.105260 3.033105 3.532736 3.274970 2.592457 12 C 2.562978 2.912804 2.498189 1.503957 3.529086 13 H 3.342043 3.825601 3.357139 2.170387 4.188622 14 H 3.272570 3.529324 3.030824 2.105015 4.218531 15 C 3.783540 3.301035 3.298763 3.780163 4.149253 16 C 3.117002 3.166530 2.838516 2.436638 3.776247 17 C 2.438528 2.838939 3.165014 3.115347 2.759549 18 H 4.786413 4.376905 4.374808 4.783196 5.034717 19 H 3.728084 3.853318 3.261314 2.411776 4.483364 20 H 2.411985 3.260154 3.851546 3.727018 2.420024 21 H 3.768570 2.940905 2.938152 3.764820 4.179489 22 O 2.934631 2.935664 3.464344 3.886942 3.016510 23 O 3.889891 3.467333 2.935288 2.931948 4.537606 6 7 8 9 10 6 H 0.000000 7 H 2.464811 0.000000 8 H 4.285421 2.497453 0.000000 9 C 3.490521 3.998630 3.528990 0.000000 10 H 4.280169 4.900333 4.186159 1.105558 0.000000 11 H 3.919160 4.573904 4.220791 1.114198 1.762861 12 C 3.998051 3.490259 2.204779 1.543287 2.188695 13 H 4.901872 4.280722 2.481362 2.188653 2.311991 14 H 4.569998 3.917026 2.593690 2.171930 2.884636 15 C 3.364248 3.360055 4.143709 4.654271 4.918092 16 C 3.894888 3.439373 2.756328 3.202293 3.295128 17 C 3.440242 3.892417 3.773617 2.859144 2.782793 18 H 4.355621 4.351621 5.029184 5.629506 5.768224 19 H 4.710140 3.878714 2.418886 3.385034 3.409292 20 H 3.877441 4.707478 4.481792 2.645448 2.224442 21 H 2.744574 2.739212 4.173512 4.823639 5.297913 22 O 3.078568 3.899944 4.533250 3.878103 3.957365 23 O 3.904655 3.077363 3.011352 4.317218 4.587606 11 12 13 14 15 11 H 0.000000 12 C 2.171936 0.000000 13 H 2.882469 1.105534 0.000000 14 H 2.252223 1.114230 1.762915 0.000000 15 C 5.650763 4.653787 4.920350 5.648917 0.000000 16 C 4.301442 2.859119 2.785486 3.932488 2.288418 17 C 3.932522 3.203500 3.299819 4.302227 2.288415 18 H 6.654159 5.629199 5.770836 6.652710 1.097160 19 H 4.431732 2.645587 2.226340 3.624172 3.257001 20 H 3.623073 3.387020 3.415216 4.433654 3.256990 21 H 5.700373 4.822620 5.299231 5.697293 1.097385 22 O 4.850236 4.317559 4.591375 5.363903 1.456462 23 O 5.364718 3.877426 3.958722 4.848848 1.456443 16 17 18 19 20 16 C 0.000000 17 C 1.350311 0.000000 18 H 3.008484 3.008392 0.000000 19 H 1.068699 2.247201 3.881302 0.000000 20 H 2.247258 1.068688 3.881264 2.894100 0.000000 21 H 2.979558 2.979619 1.866414 3.910872 3.910832 22 O 2.264086 1.404920 2.079154 3.320301 2.065961 23 O 1.404987 2.264130 2.079116 2.066045 3.320369 21 22 23 21 H 0.000000 22 O 2.082947 0.000000 23 O 2.082999 2.334493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979323 1.0445071 0.9653572 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4499181986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000114 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284903700676E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.22D-07 Max=8.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.74D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013581994 -0.004082047 0.009994708 2 6 0.000486766 -0.000897867 0.000252701 3 6 0.000491346 0.000887106 0.000262604 4 6 0.013626919 0.004103410 0.010059574 5 1 0.001637101 -0.000448207 0.001093604 6 1 -0.000504818 0.000115796 -0.000231807 7 1 -0.000506192 -0.000118592 -0.000233059 8 1 0.001637324 0.000450218 0.001097888 9 6 0.002080957 -0.000130597 0.001477698 10 1 -0.000828324 0.000074810 0.000229445 11 1 0.000514916 0.000081171 -0.000967478 12 6 0.002094307 0.000138001 0.001460506 13 1 -0.000832331 -0.000078535 0.000224308 14 1 0.000521328 -0.000075552 -0.000975026 15 6 -0.001659082 -0.000004026 0.000889049 16 6 -0.013053153 -0.000550446 -0.012775138 17 6 -0.013018322 0.000547334 -0.012724927 18 1 -0.000172507 -0.000000231 0.000164329 19 1 -0.000331177 0.000091273 -0.000094029 20 1 -0.000331983 -0.000092206 -0.000094253 21 1 -0.000039658 0.000000608 0.000051347 22 8 -0.002705287 -0.000240298 0.000423652 23 8 -0.002690123 0.000228876 0.000414304 ------------------------------------------------------------------- Cartesian Forces: Max 0.013626919 RMS 0.004369254 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 = 0.000000801 at pt 34 Maximum DWI gradient std dev = 0.002549131 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.06225 # 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 1.154123 -1.399773 0.385804 2 6 0 0.646080 -0.730424 1.440196 3 6 0 0.643642 0.725559 1.442155 4 6 0 1.150011 1.399263 0.389721 5 1 0 0.984544 -2.466051 0.248550 6 1 0 0.099503 -1.235522 2.232581 7 1 0 0.094990 1.226759 2.235561 8 1 0 0.977118 2.465336 0.255037 9 6 0 2.126320 -0.769299 -0.572220 10 1 0 1.986528 -1.150281 -1.600833 11 1 0 3.137401 -1.123146 -0.265770 12 6 0 2.125435 0.774203 -0.568565 13 1 0 1.988292 1.159842 -1.595774 14 1 0 3.135212 1.127719 -0.257356 15 6 0 -2.378338 -0.000861 0.330682 16 6 0 -0.704985 0.675314 -1.075930 17 6 0 -0.704633 -0.673819 -1.077047 18 1 0 -3.425393 -0.001025 0.002687 19 1 0 -0.213660 1.449589 -1.624195 20 1 0 -0.212670 -1.447012 -1.626255 21 1 0 -2.204079 -0.001604 1.414064 22 8 0 -1.721627 -1.167609 -0.243126 23 8 0 -1.722551 1.167197 -0.241484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348287 0.000000 3 C 2.427654 1.455986 0.000000 4 C 2.799042 2.427552 1.348297 0.000000 5 H 1.088368 2.132365 3.424512 3.871430 0.000000 6 H 2.133023 1.087081 2.183277 3.382572 2.496774 7 H 3.382607 2.183316 1.087067 2.133061 4.286766 8 H 3.871369 3.424481 2.132435 1.088367 4.931397 9 C 1.503487 2.498487 2.913869 2.565379 2.203698 10 H 2.168380 3.349767 3.818624 3.340994 2.481017 11 H 2.105817 3.044869 3.543099 3.277489 2.588960 12 C 2.565237 2.913334 2.498213 1.503484 3.531085 13 H 3.342771 3.819915 3.350477 2.168463 4.190005 14 H 3.275146 3.539795 3.042694 2.105580 4.218589 15 C 3.799772 3.303087 3.300821 3.796456 4.170477 16 C 3.146257 3.183138 2.856934 2.472498 3.804856 17 C 2.474250 2.857296 3.181584 3.144644 2.796895 18 H 4.803670 4.378967 4.376876 4.800513 5.058098 19 H 3.745636 3.857732 3.265224 2.432692 4.502789 20 H 2.432845 3.264057 3.855965 3.744642 2.446765 21 H 3.780174 2.941984 2.939230 3.776457 4.195145 22 O 2.952861 2.937812 3.466807 3.903285 3.041555 23 O 3.906159 3.469787 2.937440 2.950235 4.557301 6 7 8 9 10 6 H 0.000000 7 H 2.462287 0.000000 8 H 4.286868 2.496937 0.000000 9 C 3.491741 3.999272 3.530989 0.000000 10 H 4.273546 4.893480 4.187582 1.105773 0.000000 11 H 3.934871 4.586390 4.220814 1.114183 1.762849 12 C 3.998727 3.491509 2.203834 1.543507 2.188266 13 H 4.895058 4.274131 2.480381 2.188218 2.310128 14 H 4.582600 3.932860 2.590200 2.171561 2.883347 15 C 3.358765 3.354544 4.164965 4.658075 4.909579 16 C 3.904452 3.451090 2.793765 3.218216 3.294322 17 C 3.451924 3.901918 3.802240 2.877196 2.782753 18 H 4.349863 4.345835 5.052595 5.634028 5.760291 19 H 4.709842 3.878483 2.445650 3.391994 3.405979 20 H 3.877215 4.707157 4.501258 2.653518 2.219272 21 H 2.738433 2.733030 4.189171 4.825664 5.288691 22 O 3.074126 3.895764 4.552986 3.882479 3.948934 23 O 3.900505 3.072906 3.036430 4.321251 4.579935 11 12 13 14 15 11 H 0.000000 12 C 2.171565 0.000000 13 H 2.881214 1.105750 0.000000 14 H 2.250882 1.114214 1.762901 0.000000 15 C 5.660269 4.657611 4.911814 5.658507 0.000000 16 C 4.319114 2.877234 2.785453 3.952448 2.288204 17 C 3.952377 3.219411 3.298975 4.319935 2.288200 18 H 6.663444 5.633738 5.762871 6.662073 1.097227 19 H 4.437780 2.653651 2.221116 3.631362 3.257481 20 H 3.630259 3.394000 3.411869 4.439756 3.257464 21 H 5.710614 4.824665 5.289997 5.707630 1.097308 22 O 4.859284 4.321623 4.583687 5.371928 1.456648 23 O 5.372652 3.881807 3.950255 4.857949 1.456636 16 17 18 19 20 16 C 0.000000 17 C 1.349134 0.000000 18 H 3.003576 3.003500 0.000000 19 H 1.068409 2.247062 3.881527 0.000000 20 H 2.247108 1.068402 3.881484 2.896602 0.000000 21 H 2.984221 2.984267 1.866439 3.911362 3.911324 22 O 2.263512 1.404824 2.079462 3.321302 2.065929 23 O 1.404881 2.263551 2.079431 2.066008 3.321358 21 22 23 21 H 0.000000 22 O 2.082932 0.000000 23 O 2.082980 2.334807 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8903477 1.0385741 0.9609797 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9975117946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000123 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312249505099E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.14D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.46D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012516931 -0.003392531 0.009129584 2 6 0.000491295 -0.000661817 0.000305606 3 6 0.000497960 0.000650942 0.000313425 4 6 0.012555092 0.003409666 0.009183687 5 1 0.001635467 -0.000405148 0.001098780 6 1 -0.000402608 0.000089475 -0.000190957 7 1 -0.000403296 -0.000091752 -0.000191942 8 1 0.001636186 0.000407280 0.001103179 9 6 0.002237186 -0.000106164 0.001463453 10 1 -0.000785020 0.000081334 0.000237979 11 1 0.000479747 0.000052449 -0.000925403 12 6 0.002250318 0.000114582 0.001447508 13 1 -0.000788388 -0.000084607 0.000233212 14 1 0.000485527 -0.000047043 -0.000931976 15 6 -0.001598382 -0.000003034 0.000861483 16 6 -0.012074533 -0.000371350 -0.011599570 17 6 -0.012047708 0.000368611 -0.011559387 18 1 -0.000172932 -0.000000242 0.000180249 19 1 -0.000445563 0.000062892 -0.000243914 20 1 -0.000445949 -0.000063704 -0.000243685 21 1 -0.000019590 0.000000548 0.000047270 22 8 -0.002806940 -0.000140501 0.000145329 23 8 -0.002794799 0.000130114 0.000136088 ------------------------------------------------------------------- Cartesian Forces: Max 0.012555092 RMS 0.004014679 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 = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002304140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.32009 # 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 1.168071 -1.403345 0.395936 2 6 0 0.646662 -0.731101 1.440576 3 6 0 0.644233 0.726223 1.442543 4 6 0 1.164000 1.402853 0.399910 5 1 0 1.006854 -2.471504 0.263542 6 1 0 0.094477 -1.234496 2.230319 7 1 0 0.089958 1.225705 2.233288 8 1 0 0.999439 2.470816 0.270089 9 6 0 2.128951 -0.769383 -0.570536 10 1 0 1.976002 -1.149251 -1.597941 11 1 0 3.144249 -1.122745 -0.278032 12 6 0 2.128081 0.774297 -0.566899 13 1 0 1.977724 1.158773 -1.592949 14 1 0 3.142140 1.127391 -0.269699 15 6 0 -2.380154 -0.000864 0.331667 16 6 0 -0.718459 0.674874 -1.088746 17 6 0 -0.718079 -0.673382 -1.089821 18 1 0 -3.427787 -0.001028 0.005289 19 1 0 -0.220207 1.450489 -1.628338 20 1 0 -0.219222 -1.447921 -1.630393 21 1 0 -2.204183 -0.001597 1.414697 22 8 0 -1.724118 -1.167706 -0.243109 23 8 0 -1.725033 1.167286 -0.241475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347239 0.000000 3 C 2.429990 1.457327 0.000000 4 C 2.806204 2.429894 1.347245 0.000000 5 H 1.088340 2.131702 3.427389 3.879941 0.000000 6 H 2.132153 1.087203 2.183401 3.383768 2.496163 7 H 3.383799 2.183438 1.087189 2.132187 4.288351 8 H 3.879871 3.427355 2.131766 1.088338 4.942330 9 C 1.503086 2.498643 2.914397 2.567393 2.202727 10 H 2.166301 3.342840 3.812552 3.341256 2.480467 11 H 2.106715 3.056950 3.553750 3.280188 2.584746 12 C 2.567254 2.913894 2.498394 1.503082 3.532988 13 H 3.343000 3.813872 3.343577 2.166381 4.191427 14 H 3.277903 3.550555 3.054873 2.106488 4.218512 15 C 3.815885 3.305229 3.302970 3.812624 4.192913 16 C 3.175259 3.199654 2.875237 2.507928 3.834720 17 C 2.509558 2.875545 3.198070 3.173685 2.835530 18 H 4.820893 4.381118 4.379034 4.817792 5.082912 19 H 3.764223 3.863810 3.271411 2.456032 4.524038 20 H 2.456131 3.270235 3.862045 3.763290 2.477494 21 H 3.791421 2.942815 2.940063 3.787734 4.211456 22 O 2.971307 2.940411 3.469506 3.919500 3.068354 23 O 3.922306 3.472478 2.940046 2.968734 4.578104 6 7 8 9 10 6 H 0.000000 7 H 2.460207 0.000000 8 H 4.288449 2.496318 0.000000 9 C 3.492879 3.999912 3.532894 0.000000 10 H 4.266494 4.886296 4.189045 1.106009 0.000000 11 H 3.950370 4.598982 4.220702 1.114115 1.762856 12 C 3.999403 3.492673 2.202853 1.543684 2.187741 13 H 4.887917 4.267110 2.479800 2.187689 2.308031 14 H 4.595307 3.948471 2.585987 2.171360 2.882223 15 C 3.354180 3.349938 4.187439 4.662255 4.900844 16 C 3.914429 3.463071 2.832493 3.234527 3.293452 17 C 3.463874 3.911842 3.832129 2.895592 2.782572 18 H 4.344945 4.340897 5.077447 5.639086 5.752365 19 H 4.711412 3.880578 2.476415 3.400783 3.403368 20 H 3.879311 4.708705 4.522551 2.664138 2.215686 21 H 2.732969 2.727534 4.205490 4.827701 5.278925 22 O 3.070764 3.892535 4.573837 3.887418 3.940406 23 O 3.897299 3.069537 3.063273 4.325756 4.572090 11 12 13 14 15 11 H 0.000000 12 C 2.171360 0.000000 13 H 2.880123 1.105987 0.000000 14 H 2.250152 1.114145 1.762906 0.000000 15 C 5.670042 4.661810 4.903061 5.668362 0.000000 16 C 4.336957 2.895686 2.785280 3.972384 2.288105 17 C 3.972217 3.235715 3.298073 4.337819 2.288100 18 H 6.673094 5.638812 5.754916 6.671798 1.097296 19 H 4.445720 2.664273 2.217489 3.640834 3.257823 20 H 3.639719 3.402808 3.409227 4.447749 3.257803 21 H 5.720842 4.826722 5.280222 5.717952 1.097233 22 O 4.868700 4.326160 4.575829 5.380395 1.456801 23 O 5.381030 3.886751 3.941696 4.867418 1.456794 16 17 18 19 20 16 C 0.000000 17 C 1.348257 0.000000 18 H 2.999036 2.998974 0.000000 19 H 1.068173 2.246933 3.881264 0.000000 20 H 2.246970 1.068169 3.881217 2.898411 0.000000 21 H 2.988682 2.988714 1.866451 3.912132 3.912097 22 O 2.263085 1.404775 2.079742 3.321981 2.065864 23 O 1.404824 2.263119 2.079717 2.065937 3.322027 21 22 23 21 H 0.000000 22 O 2.082929 0.000000 23 O 2.082973 2.334993 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8830111 1.0324645 0.9565154 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5376353411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337460687826E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.80D-07 Max=6.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011460725 -0.002760567 0.008287891 2 6 0.000517877 -0.000488343 0.000339190 3 6 0.000526091 0.000477737 0.000345298 4 6 0.011492888 0.002774094 0.008332425 5 1 0.001592445 -0.000352608 0.001074095 6 1 -0.000313192 0.000066917 -0.000154338 7 1 -0.000313276 -0.000068726 -0.000155052 8 1 0.001593517 0.000354717 0.001078424 9 6 0.002324241 -0.000080327 0.001417293 10 1 -0.000727192 0.000083026 0.000242771 11 1 0.000438954 0.000029557 -0.000866147 12 6 0.002336620 0.000089300 0.001402549 13 1 -0.000729979 -0.000085877 0.000238410 14 1 0.000444069 -0.000024462 -0.000871797 15 6 -0.001519863 -0.000002240 0.000829041 16 6 -0.011096095 -0.000251668 -0.010430037 17 6 -0.011076032 0.000249093 -0.010398854 18 1 -0.000171254 -0.000000244 0.000195523 19 1 -0.000520265 0.000042801 -0.000346390 20 1 -0.000520383 -0.000043483 -0.000345906 21 1 0.000003408 0.000000492 0.000042422 22 8 -0.002876411 -0.000062687 -0.000123887 23 8 -0.002866893 0.000053497 -0.000132925 ------------------------------------------------------------------- Cartesian Forces: Max 0.011492888 RMS 0.003665723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271225 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57792 # 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 1.181980 -1.406487 0.405942 2 6 0 0.647339 -0.731638 1.441036 3 6 0 0.644920 0.726747 1.443011 4 6 0 1.177946 1.406011 0.409968 5 1 0 1.030304 -2.476734 0.279345 6 1 0 0.090253 -1.233675 2.228345 7 1 0 0.085736 1.224859 2.231307 8 1 0 1.022906 2.476076 0.285957 9 6 0 2.131898 -0.769441 -0.568767 10 1 0 1.965446 -1.148146 -1.594769 11 1 0 3.151120 -1.122608 -0.290436 12 6 0 2.131042 0.774366 -0.565148 13 1 0 1.967132 1.157631 -1.589843 14 1 0 3.149087 1.127330 -0.282177 15 6 0 -2.382029 -0.000867 0.332700 16 6 0 -0.731933 0.674542 -1.101283 17 6 0 -0.731531 -0.673053 -1.102324 18 1 0 -3.430366 -0.001031 0.008354 19 1 0 -0.228285 1.451128 -1.634048 20 1 0 -0.227301 -1.448568 -1.636096 21 1 0 -2.203936 -0.001590 1.415313 22 8 0 -1.726894 -1.167749 -0.243338 23 8 0 -1.727801 1.167320 -0.241713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346359 0.000000 3 C 2.432001 1.458389 0.000000 4 C 2.812504 2.431911 1.346363 0.000000 5 H 1.088330 2.131091 3.430004 3.887747 0.000000 6 H 2.131404 1.087309 2.183497 3.384895 2.495495 7 H 3.384921 2.183531 1.087297 2.131435 4.290007 8 H 3.887673 3.429969 2.131150 1.088327 4.952820 9 C 1.502741 2.498930 2.914949 2.569151 2.201739 10 H 2.164118 3.335716 3.806195 3.341084 2.480311 11 H 2.107853 3.069165 3.564546 3.282970 2.579956 12 C 2.569019 2.914481 2.498705 1.502737 3.534748 13 H 3.342802 3.807548 3.336481 2.164197 4.192866 14 H 3.280740 3.561457 3.067180 2.107635 4.218274 15 C 3.831879 3.307492 3.305243 3.828668 4.216252 16 C 3.203978 3.216072 2.893421 2.542945 3.865508 17 C 2.544468 2.893682 3.214465 3.202443 2.875124 18 H 4.838090 4.383383 4.381308 4.835040 5.108827 19 H 3.783699 3.871348 3.279559 2.481436 4.546782 20 H 2.481484 3.278373 3.869582 3.782819 2.511496 21 H 3.802235 2.943365 2.940616 3.798577 4.228129 22 O 2.990001 2.943517 3.472519 3.935625 3.096575 23 O 3.938371 3.475482 2.943162 2.987478 4.599758 6 7 8 9 10 6 H 0.000000 7 H 2.458540 0.000000 8 H 4.290101 2.495640 0.000000 9 C 3.493947 4.000553 3.534656 0.000000 10 H 4.259093 4.878865 4.190525 1.106257 0.000000 11 H 3.965540 4.611547 4.220432 1.114005 1.762883 12 C 4.000082 3.493763 2.201855 1.543811 2.187143 13 H 4.880531 4.259736 2.479614 2.187087 2.305783 14 H 4.607987 3.963740 2.581190 2.171301 2.881266 15 C 3.350443 3.346188 4.210820 4.666785 4.892027 16 C 3.924756 3.475282 2.872180 3.251182 3.292654 17 C 3.476059 3.922128 3.862950 2.914310 2.782428 18 H 4.340798 4.336738 5.103406 5.644670 5.744621 19 H 4.714628 3.884685 2.510462 3.411190 3.401504 20 H 3.883417 4.711901 4.545342 2.676981 2.213618 21 H 2.728069 2.722613 4.222177 4.829661 5.268675 22 O 3.068483 3.890253 4.595542 3.892920 3.931937 23 O 3.895033 3.067254 3.091547 4.330736 4.564233 11 12 13 14 15 11 H 0.000000 12 C 2.171297 0.000000 13 H 2.879197 1.106236 0.000000 14 H 2.249954 1.114034 1.762931 0.000000 15 C 5.679995 4.666362 4.894230 5.678394 0.000000 16 C 4.354919 2.914453 2.785142 3.992276 2.288079 17 C 3.992022 3.252370 3.297251 4.355827 2.288072 18 H 6.683051 5.644414 5.747149 6.681828 1.097366 19 H 4.455310 2.677122 2.215390 3.652266 3.258067 20 H 3.651134 3.413231 3.407337 4.457392 3.258044 21 H 5.730871 4.828703 5.269968 5.728071 1.097164 22 O 4.878450 4.331171 4.567964 5.389257 1.456927 23 O 5.389806 3.892261 3.933201 4.877220 1.456923 16 17 18 19 20 16 C 0.000000 17 C 1.347595 0.000000 18 H 2.994869 2.994817 0.000000 19 H 1.067982 2.246805 3.880667 0.000000 20 H 2.246836 1.067981 3.880619 2.899697 0.000000 21 H 2.992859 2.992881 1.866458 3.913079 3.913046 22 O 2.262753 1.404751 2.079999 3.322411 2.065772 23 O 1.404794 2.262781 2.079978 2.065839 3.322450 21 22 23 21 H 0.000000 22 O 2.082936 0.000000 23 O 2.082976 2.335070 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759486 1.0261908 0.9519648 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0723223797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000145 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360558740683E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.23D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.37D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010440712 -0.002204522 0.007485598 2 6 0.000564495 -0.000361367 0.000362429 3 6 0.000573735 0.000351332 0.000367235 4 6 0.010467700 0.002215105 0.007521908 5 1 0.001517981 -0.000296099 0.001026969 6 1 -0.000237213 0.000048475 -0.000122651 7 1 -0.000236803 -0.000049877 -0.000123102 8 1 0.001519277 0.000298096 0.001031089 9 6 0.002355936 -0.000056997 0.001351582 10 1 -0.000660129 0.000080785 0.000244044 11 1 0.000396584 0.000012973 -0.000796109 12 6 0.002367244 0.000066099 0.001338050 13 1 -0.000662400 -0.000083262 0.000240112 14 1 0.000401036 -0.000008261 -0.000800923 15 6 -0.001429447 -0.000001647 0.000794412 16 6 -0.010143543 -0.000171379 -0.009308013 17 6 -0.010128995 0.000168837 -0.009284497 18 1 -0.000167903 -0.000000236 0.000209955 19 1 -0.000562983 0.000029008 -0.000409718 20 1 -0.000562956 -0.000029568 -0.000409127 21 1 0.000027769 0.000000443 0.000037092 22 8 -0.002923704 -0.000007614 -0.000373821 23 8 -0.002916393 -0.000000323 -0.000382513 ------------------------------------------------------------------- Cartesian Forces: Max 0.010467700 RMS 0.003331900 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386916 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83577 # 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 1.195856 -1.409215 0.415830 2 6 0 0.648154 -0.732066 1.441579 3 6 0 0.645749 0.727161 1.443560 4 6 0 1.191857 1.408752 0.419901 5 1 0 1.054601 -2.481643 0.295755 6 1 0 0.086784 -1.233036 2.226647 7 1 0 0.082276 1.224200 2.229604 8 1 0 1.047224 2.481015 0.302433 9 6 0 2.135144 -0.769474 -0.566922 10 1 0 1.955007 -1.147005 -1.591319 11 1 0 3.157982 -1.122686 -0.302836 12 6 0 2.134304 0.774411 -0.563322 13 1 0 1.956659 1.156456 -1.586458 14 1 0 3.156023 1.127485 -0.294647 15 6 0 -2.383956 -0.000869 0.333786 16 6 0 -0.745414 0.674288 -1.113528 17 6 0 -0.744995 -0.672803 -1.114540 18 1 0 -3.433135 -0.001035 0.011947 19 1 0 -0.237682 1.451573 -1.641064 20 1 0 -0.236697 -1.449021 -1.643102 21 1 0 -2.203259 -0.001583 1.415904 22 8 0 -1.729980 -1.167749 -0.243838 23 8 0 -1.730880 1.167312 -0.242222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345611 0.000000 3 C 2.433710 1.459230 0.000000 4 C 2.817972 2.433627 1.345614 0.000000 5 H 1.088335 2.130524 3.432352 3.894795 0.000000 6 H 2.130760 1.087400 2.183584 3.385936 2.494802 7 H 3.385957 2.183615 1.087389 2.130787 4.291673 8 H 3.894720 3.432318 2.130577 1.088332 4.962669 9 C 1.502442 2.499323 2.915519 2.570657 2.200752 10 H 2.161877 3.328440 3.799624 3.340554 2.480531 11 H 2.109151 3.081364 3.575352 3.285753 2.574740 12 C 2.570533 2.915089 2.499120 1.502438 3.536334 13 H 3.342252 3.801015 3.329232 2.161956 4.194305 14 H 3.283577 3.572369 3.079463 2.108942 4.217861 15 C 3.847756 3.309917 3.307679 3.844592 4.240208 16 C 3.232406 3.232404 2.911499 2.577569 3.896926 17 C 2.578999 2.911722 3.230781 3.230910 2.915369 18 H 4.855271 4.385793 4.383730 4.852266 5.135537 19 H 3.803939 3.880164 3.289396 2.508584 4.570717 20 H 2.508585 3.288198 3.878397 3.803106 2.548122 21 H 3.812553 2.943607 2.940864 3.808921 4.244889 22 O 3.008984 2.947198 3.475929 3.951713 3.125919 23 O 3.954404 3.478883 2.946856 3.006508 4.622034 6 7 8 9 10 6 H 0.000000 7 H 2.457242 0.000000 8 H 4.291762 2.494934 0.000000 9 C 3.494953 4.001194 3.536245 0.000000 10 H 4.251414 4.871261 4.192004 1.106512 0.000000 11 H 3.980291 4.623969 4.219990 1.113865 1.762931 12 C 4.000763 3.494790 2.200857 1.543889 2.186496 13 H 4.872974 4.252085 2.479806 2.186439 2.303467 14 H 4.620521 3.978582 2.575962 2.171354 2.880469 15 C 3.347494 3.343235 4.234823 4.671649 4.883264 16 C 3.935379 3.487693 2.912517 3.268155 3.292061 17 C 3.488445 3.932721 3.894410 2.933332 2.782481 18 H 4.337344 4.333281 5.130163 5.650781 5.737228 19 H 4.719279 3.890519 2.547138 3.423030 3.400437 20 H 3.889248 4.716535 4.569327 2.691762 2.213021 21 H 2.723615 2.718146 4.238956 4.831459 5.257999 22 O 3.067278 3.888908 4.617873 3.898999 3.923680 23 O 3.893698 3.066055 3.120949 4.336210 4.556522 11 12 13 14 15 11 H 0.000000 12 C 2.171346 0.000000 13 H 2.878428 1.106492 0.000000 14 H 2.250187 1.113893 1.762977 0.000000 15 C 5.690065 4.671246 4.885456 5.688539 0.000000 16 C 4.372966 2.933517 2.785201 4.012126 2.288095 17 C 4.011793 3.269347 3.296640 4.373923 2.288086 18 H 6.693281 5.650542 5.739736 6.692127 1.097432 19 H 4.466340 2.691913 2.214771 3.665393 3.258238 20 H 3.664239 3.425087 3.406249 4.468474 3.258214 21 H 5.740543 4.830523 5.259292 5.737829 1.097101 22 O 4.888525 4.336674 4.560248 5.398491 1.457033 23 O 5.398957 3.898349 3.924925 4.887346 1.457032 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 H 2.991088 2.991044 0.000000 19 H 1.067828 2.246679 3.879876 0.000000 20 H 2.246705 1.067829 3.879829 2.900595 0.000000 21 H 2.996688 2.996701 1.866465 3.914103 3.914072 22 O 2.262483 1.404737 2.080237 3.322655 2.065659 23 O 1.404774 2.262506 2.080219 2.065721 3.322687 21 22 23 21 H 0.000000 22 O 2.082950 0.000000 23 O 2.082988 2.335062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691702 1.0197600 0.9473232 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6027207829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000157 0.000001 0.000031 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381611292823E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009470021 -0.001730168 0.006730136 2 6 0.000628386 -0.000268473 0.000380574 3 6 0.000638176 0.000259268 0.000384472 4 6 0.009492619 0.001738434 0.006759572 5 1 0.001421285 -0.000240029 0.000964040 6 1 -0.000173733 0.000034045 -0.000095816 7 1 -0.000172942 -0.000035113 -0.000096026 8 1 0.001422698 0.000241841 0.000967854 9 6 0.002345253 -0.000038240 0.001276779 10 1 -0.000588236 0.000075758 0.000242128 11 1 0.000355243 0.000001991 -0.000720247 12 6 0.002355328 0.000047099 0.001264486 13 1 -0.000590070 -0.000077907 0.000238622 14 1 0.000359080 0.000002290 -0.000724317 15 6 -0.001332079 -0.000001215 0.000759431 16 6 -0.009232200 -0.000117137 -0.008257034 17 6 -0.009221974 0.000114574 -0.008239713 18 1 -0.000163197 -0.000000232 0.000223279 19 1 -0.000581093 0.000019670 -0.000442649 20 1 -0.000581011 -0.000020135 -0.000442062 21 1 0.000052136 0.000000398 0.000031487 22 8 -0.002954605 0.000027200 -0.000598411 23 8 -0.002949087 -0.000033921 -0.000606585 ------------------------------------------------------------------- Cartesian Forces: Max 0.009492619 RMS 0.003018219 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592724 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09362 # 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 1.209703 -1.411551 0.425600 2 6 0 0.649158 -0.732406 1.442211 3 6 0 0.646768 0.727487 1.444197 4 6 0 1.205736 1.411100 0.429712 5 1 0 1.079472 -2.486159 0.312582 6 1 0 0.084030 -1.232554 2.225210 7 1 0 0.079539 1.223700 2.228165 8 1 0 1.072118 2.485562 0.319327 9 6 0 2.138682 -0.769484 -0.565003 10 1 0 1.944819 -1.145863 -1.587594 11 1 0 3.164820 -1.122930 -0.315101 12 6 0 2.137856 0.774434 -0.561421 13 1 0 1.946442 1.155281 -1.582797 14 1 0 3.162931 1.127805 -0.306975 15 6 0 -2.385929 -0.000870 0.334931 16 6 0 -0.758906 0.674093 -1.125474 17 6 0 -0.758475 -0.672612 -1.126463 18 1 0 -3.436101 -0.001040 0.016136 19 1 0 -0.248220 1.451875 -1.649158 20 1 0 -0.247233 -1.449332 -1.651187 21 1 0 -2.202074 -0.001576 1.416461 22 8 0 -1.733408 -1.167718 -0.244632 23 8 0 -1.734303 1.167274 -0.243025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344971 0.000000 3 C 2.435143 1.459897 0.000000 4 C 2.822657 2.435068 1.344973 0.000000 5 H 1.088354 2.129995 3.434429 3.901062 0.000000 6 H 2.130206 1.087477 2.183671 3.386879 2.494109 7 H 3.386896 2.183699 1.087466 2.130229 4.293295 8 H 3.900989 3.434397 2.130043 1.088350 4.971731 9 C 1.502181 2.499793 2.916096 2.571924 2.199785 10 H 2.159615 3.321054 3.792906 3.339734 2.481105 11 H 2.110551 3.093414 3.586050 3.288474 2.569252 12 C 2.571811 2.915704 2.499610 1.502177 3.537728 13 H 3.341418 3.794336 3.321875 2.159694 4.195734 14 H 3.286350 3.583168 3.091591 2.110350 4.217272 15 C 3.863523 3.312547 3.310321 3.860401 4.264523 16 C 3.260547 3.248676 2.929502 2.611820 3.928719 17 C 2.613170 2.929692 3.247042 3.259089 2.955986 18 H 4.872443 4.388386 4.386335 4.869480 5.162761 19 H 3.824836 3.890108 3.300695 2.537193 4.595574 20 H 2.537151 3.299487 3.888339 3.824046 2.586802 21 H 3.822311 2.943519 2.940783 3.818703 4.261484 22 O 3.028295 2.951535 3.479826 3.967822 3.156116 23 O 3.970462 3.482771 2.951208 3.025864 4.644739 6 7 8 9 10 6 H 0.000000 7 H 2.456260 0.000000 8 H 4.293378 2.494228 0.000000 9 C 3.495901 4.001830 3.537644 0.000000 10 H 4.243528 4.863550 4.193471 1.106768 0.000000 11 H 3.994555 4.636144 4.219373 1.113703 1.762999 12 C 4.001439 3.495755 2.199880 1.543922 2.185826 13 H 4.865312 4.244225 2.480356 2.185768 2.301150 14 H 4.632806 3.992924 2.570458 2.171490 2.879817 15 C 3.345279 3.341024 4.259187 4.676831 4.874678 16 C 3.946255 3.500279 2.953222 3.285431 3.291797 17 C 3.501009 3.943577 3.926251 2.952650 2.782878 18 H 4.334508 4.330449 5.157437 5.657423 5.730347 19 H 4.725175 3.897836 2.585872 3.436150 3.400214 20 H 3.896561 4.722421 4.594236 2.708243 2.213872 21 H 2.719495 2.714024 4.255572 4.833016 5.246948 22 O 3.067150 3.888494 4.640634 3.905677 3.915786 23 O 3.893288 3.065940 3.151210 4.342202 4.549111 11 12 13 14 15 11 H 0.000000 12 C 2.171478 0.000000 13 H 2.877802 1.106748 0.000000 14 H 2.250750 1.113730 1.763043 0.000000 15 C 5.700208 4.676448 4.876864 5.698754 0.000000 16 C 4.391085 2.952872 2.785606 4.031948 2.288134 17 C 4.031543 3.286631 3.296363 4.392094 2.288125 18 H 6.703769 5.657201 5.732838 6.702680 1.097494 19 H 4.478635 2.708404 2.215607 3.680004 3.258355 20 H 3.678827 3.438222 3.406009 4.480821 3.258332 21 H 5.749721 4.832101 5.248243 5.747087 1.097046 22 O 4.898940 4.342694 4.552835 5.408091 1.457124 23 O 5.408478 3.905037 3.917017 4.897811 1.457124 16 17 18 19 20 16 C 0.000000 17 C 1.346705 0.000000 18 H 2.987716 2.987679 0.000000 19 H 1.067704 2.246557 3.879015 0.000000 20 H 2.246579 1.067707 3.878969 2.901208 0.000000 21 H 3.000116 3.000122 1.866476 3.915110 3.915082 22 O 2.262256 1.404724 2.080457 3.322762 2.065532 23 O 1.404757 2.262274 2.080442 2.065588 3.322789 21 22 23 21 H 0.000000 22 O 2.082970 0.000000 23 O 2.083006 2.334993 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626755 1.0131751 0.9425818 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1293199994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000170 0.000001 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400714917971E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.28D-07 Max=5.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.32D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008554087 -0.001335657 0.006024010 2 6 0.000705917 -0.000200477 0.000396687 3 6 0.000715841 0.000192290 0.000400001 4 6 0.008573013 0.001342146 0.006047811 5 1 0.001310348 -0.000187569 0.000890852 6 1 -0.000121038 0.000023184 -0.000073239 7 1 -0.000119979 -0.000023983 -0.000073236 8 1 0.001311800 0.000189158 0.000894303 9 6 0.002303423 -0.000024616 0.001200761 10 1 -0.000514964 0.000069079 0.000237371 11 1 0.000316448 -0.000004600 -0.000642243 12 6 0.002312226 0.000032944 0.001189756 13 1 -0.000516436 -0.000070945 0.000234282 14 1 0.000319724 0.000008426 -0.000645664 15 6 -0.001231832 -0.000000921 0.000725172 16 6 -0.008371193 -0.000080210 -0.007289087 17 6 -0.008364259 0.000077627 -0.007276609 18 1 -0.000157353 -0.000000226 0.000235192 19 1 -0.000580926 0.000013347 -0.000453050 20 1 -0.000580849 -0.000013738 -0.000452521 21 1 0.000075406 0.000000356 0.000025723 22 8 -0.002971767 0.000045805 -0.000794371 23 8 -0.002967636 -0.000051421 -0.000801901 ------------------------------------------------------------------- Cartesian Forces: Max 0.008573013 RMS 0.002727013 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845539 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35146 # 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 1.223515 -1.413528 0.435246 2 6 0 0.650406 -0.732676 1.442943 3 6 0 0.648033 0.727744 1.444934 4 6 0 1.219577 1.413087 0.439394 5 1 0 1.104662 -2.490234 0.329650 6 1 0 0.081965 -1.232201 2.224027 7 1 0 0.077497 1.223333 2.226984 8 1 0 1.097334 2.489668 0.336462 9 6 0 2.142506 -0.769476 -0.563006 10 1 0 1.935009 -1.144746 -1.583599 11 1 0 3.171634 -1.123294 -0.327105 12 6 0 2.141694 0.774439 -0.559441 13 1 0 1.936607 1.154133 -1.578864 14 1 0 3.169811 1.128244 -0.319038 15 6 0 -2.387940 -0.000872 0.336140 16 6 0 -0.772416 0.673941 -1.137122 17 6 0 -0.771975 -0.672465 -1.138093 18 1 0 -3.439270 -0.001044 0.020990 19 1 0 -0.259749 1.452073 -1.658140 20 1 0 -0.258761 -1.449537 -1.660161 21 1 0 -2.200310 -0.001569 1.416975 22 8 0 -1.737215 -1.167668 -0.245742 23 8 0 -1.738104 1.167218 -0.244143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344420 0.000000 3 C 2.436328 1.460423 0.000000 4 C 2.826620 2.436260 1.344422 0.000000 5 H 1.088381 2.129503 3.436241 3.906554 0.000000 6 H 2.129730 1.087540 2.183759 3.387717 2.493436 7 H 3.387731 2.183785 1.087530 2.129749 4.294826 8 H 3.906484 3.436211 2.129545 1.088378 4.979913 9 C 1.501951 2.500310 2.916666 2.572972 2.198856 10 H 2.157361 3.313603 3.786099 3.338691 2.482002 11 H 2.112009 3.105197 3.596530 3.291090 2.563635 12 C 2.572869 2.916312 2.500145 1.501946 3.538928 13 H 3.340363 3.787570 3.314452 2.157442 4.197139 14 H 3.289015 3.593745 3.103444 2.111816 4.216518 15 C 3.879178 3.315433 3.313221 3.876096 4.288967 16 C 3.288405 3.264924 2.947470 2.645709 3.960662 17 C 2.646989 2.947633 3.263286 3.286985 2.996718 18 H 4.889609 4.391205 4.389167 4.886684 5.190246 19 H 3.846298 3.901055 3.313275 2.567017 4.621116 20 H 2.566937 3.312058 3.899287 3.845547 2.627036 21 H 3.831448 2.943088 2.940362 3.827864 4.277682 22 O 3.047968 2.956620 3.484304 3.984008 3.186929 23 O 3.986603 3.487239 2.956310 3.045580 4.667709 6 7 8 9 10 6 H 0.000000 7 H 2.455541 0.000000 8 H 4.294903 2.493541 0.000000 9 C 3.496784 4.002449 3.538848 0.000000 10 H 4.235497 4.855790 4.194914 1.107020 0.000000 11 H 4.008265 4.647980 4.218595 1.113526 1.763087 12 C 4.002097 3.496653 2.198941 1.543919 2.185152 13 H 4.857600 4.236220 2.481231 2.185094 2.298885 14 H 4.644747 4.006704 2.564823 2.171685 2.879294 15 C 3.343759 3.339514 4.283681 4.682324 4.866389 16 C 3.957356 3.513032 2.994040 3.303004 3.291978 17 C 3.513740 3.954668 3.958246 2.972261 2.783755 18 H 4.332230 4.328182 5.184973 5.664606 5.724127 19 H 4.732158 3.906437 2.626160 3.450425 3.400881 20 H 3.905156 4.729398 4.619831 2.726228 2.216165 21 H 2.715616 2.710149 4.271794 4.834258 5.235567 22 O 3.068116 3.889015 4.663661 3.912985 3.908403 23 O 3.893807 3.066925 3.182089 4.348746 4.542145 11 12 13 14 15 11 H 0.000000 12 C 2.171669 0.000000 13 H 2.877303 1.107001 0.000000 14 H 2.251554 1.113551 1.763129 0.000000 15 C 5.710393 4.681960 4.868571 5.709006 0.000000 16 C 4.409275 2.972516 2.786490 4.051765 2.288185 17 C 4.051296 3.304214 3.296537 4.410337 2.288174 18 H 6.714511 5.664400 5.726606 6.713483 1.097549 19 H 4.492055 2.726400 2.217889 3.695936 3.258435 20 H 3.694737 3.452511 3.406663 4.494293 3.258412 21 H 5.758286 4.833363 5.236867 5.755729 1.097000 22 O 4.909723 4.349266 4.545870 5.418070 1.457204 23 O 5.418381 3.912355 3.909623 4.908641 1.457205 16 17 18 19 20 16 C 0.000000 17 C 1.346406 0.000000 18 H 2.984784 2.984751 0.000000 19 H 1.067603 2.246438 3.878193 0.000000 20 H 2.246458 1.067607 3.878148 2.901611 0.000000 21 H 3.003099 3.003100 1.866492 3.916016 3.915991 22 O 2.262060 1.404708 2.080660 3.322772 2.065395 23 O 1.404737 2.262075 2.080647 2.065445 3.322795 21 22 23 21 H 0.000000 22 O 2.082995 0.000000 23 O 2.083029 2.334886 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564571 1.0064367 0.9377298 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6521447405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000182 0.000001 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417984222639E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007694568 -0.001014803 0.005367148 2 6 0.000792655 -0.000150618 0.000412664 3 6 0.000802373 0.000143568 0.000415647 4 6 0.007710448 0.001019942 0.005386405 5 1 0.001191756 -0.000140772 0.000811840 6 1 -0.000077210 0.000015339 -0.000054104 7 1 -0.000075988 -0.000015926 -0.000053927 8 1 0.001193193 0.000142129 0.000814903 9 6 0.002239606 -0.000015657 0.001128618 10 1 -0.000442848 0.000061702 0.000230124 11 1 0.000281040 -0.000008070 -0.000564726 12 6 0.002247181 0.000023253 0.001118933 13 1 -0.000444027 -0.000063321 0.000227436 14 1 0.000283817 0.000011434 -0.000567588 15 6 -0.001131925 -0.000000728 0.000692016 16 6 -0.007565826 -0.000054930 -0.006409034 17 6 -0.007561322 0.000052353 -0.006400196 18 1 -0.000150509 -0.000000221 0.000245363 19 1 -0.000567588 0.000009015 -0.000447340 20 1 -0.000567548 -0.000009352 -0.000446895 21 1 0.000096707 0.000000318 0.000019841 22 8 -0.002975827 0.000052616 -0.000960176 23 8 -0.002972725 -0.000057274 -0.000966952 ------------------------------------------------------------------- Cartesian Forces: Max 0.007710448 RMS 0.002459061 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003113803 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60931 # 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 1.237278 -1.415178 0.444757 2 6 0 0.651956 -0.732888 1.443791 3 6 0 0.649601 0.727943 1.445788 4 6 0 1.233368 1.414746 0.448937 5 1 0 1.129931 -2.493846 0.346790 6 1 0 0.080584 -1.231952 2.223100 7 1 0 0.076144 1.223073 2.226063 8 1 0 1.122632 2.493310 0.353668 9 6 0 2.146618 -0.769454 -0.560918 10 1 0 1.925699 -1.143672 -1.579344 11 1 0 3.178429 -1.123744 -0.338729 12 6 0 2.145818 0.774430 -0.557371 13 1 0 1.927273 1.153030 -1.574670 14 1 0 3.176668 1.128766 -0.330716 15 6 0 -2.389986 -0.000873 0.337421 16 6 0 -0.785946 0.673823 -1.148474 17 6 0 -0.785498 -0.672351 -1.149431 18 1 0 -3.442647 -0.001049 0.026578 19 1 0 -0.272145 1.452194 -1.667848 20 1 0 -0.271157 -1.449666 -1.669860 21 1 0 -2.197898 -0.001562 1.417437 22 8 0 -1.741434 -1.167608 -0.247186 23 8 0 -1.742320 1.167152 -0.245597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343946 0.000000 3 C 2.437293 1.460835 0.000000 4 C 2.829929 2.437233 1.343947 0.000000 5 H 1.088414 2.129048 3.437796 3.911294 0.000000 6 H 2.129324 1.087591 2.183847 3.388447 2.492799 7 H 3.388458 2.183871 1.087582 2.129339 4.296233 8 H 3.911230 3.437770 2.129085 1.088412 4.987166 9 C 1.501746 2.500842 2.917212 2.573822 2.197980 10 H 2.155139 3.306132 3.779258 3.337476 2.483185 11 H 2.113493 3.116603 3.606691 3.293571 2.558019 12 C 2.573730 2.916896 2.500694 1.501741 3.539938 13 H 3.339142 3.780770 3.307009 2.155222 4.198508 14 H 3.291541 3.603998 3.114915 2.113305 4.215622 15 C 3.894718 3.318631 3.316435 3.891672 4.313331 16 C 3.315983 3.281194 2.965453 2.679238 3.992559 17 C 2.680457 2.965592 3.279556 3.314600 3.037333 18 H 4.906763 4.394297 4.392274 4.903873 5.217762 19 H 3.868239 3.912907 3.326992 2.597836 4.647130 20 H 2.597723 3.325767 3.911142 3.867525 2.668377 21 H 3.839902 2.942312 2.939597 3.836340 4.293275 22 O 3.068029 2.962550 3.489459 4.000323 3.218145 23 O 4.002876 3.492383 2.962258 3.065681 4.690805 6 7 8 9 10 6 H 0.000000 7 H 2.455031 0.000000 8 H 4.296303 2.492891 0.000000 9 C 3.497594 4.003035 3.539865 0.000000 10 H 4.227390 4.848037 4.196319 1.107266 0.000000 11 H 4.021359 4.659386 4.217676 1.113339 1.763195 12 C 4.002722 3.497476 2.198056 1.543887 2.184490 13 H 4.849893 4.228138 2.482395 2.184433 2.296707 14 H 4.656255 4.019859 2.559185 2.171919 2.878884 15 C 3.342912 3.338684 4.308097 4.688124 4.858510 16 C 3.968673 3.525957 3.034737 3.320873 3.292712 17 C 3.526644 3.965982 3.990197 2.992170 2.785239 18 H 4.330472 4.326441 5.212541 5.672343 5.718715 19 H 4.740099 3.916164 2.667555 3.465751 3.402480 20 H 3.914877 4.737337 4.645898 2.745556 2.219910 21 H 2.711906 2.706451 4.287413 4.835118 5.223903 22 O 3.070213 3.890489 4.686813 3.920957 3.901677 23 O 3.895272 3.069046 3.213373 4.355882 4.535764 11 12 13 14 15 11 H 0.000000 12 C 2.171900 0.000000 13 H 2.876915 1.107247 0.000000 14 H 2.252525 1.113363 1.763235 0.000000 15 C 5.720600 4.687779 4.860691 5.719277 0.000000 16 C 4.427550 2.992452 2.787982 4.071610 2.288240 17 C 4.071082 3.322097 3.297268 4.428666 2.288229 18 H 6.725514 5.672152 5.721183 6.724542 1.097596 19 H 4.506492 2.745737 2.221626 3.713064 3.258490 20 H 3.711842 3.467852 3.408252 4.508782 3.258468 21 H 5.766134 4.834243 5.225210 5.763648 1.096965 22 O 4.920910 4.356427 4.539492 5.428447 1.457277 23 O 5.428688 3.920339 3.902890 4.919875 1.457279 16 17 18 19 20 16 C 0.000000 17 C 1.346174 0.000000 18 H 2.982324 2.982294 0.000000 19 H 1.067522 2.246326 3.877509 0.000000 20 H 2.246343 1.067526 3.877466 2.901861 0.000000 21 H 3.005603 3.005601 1.866517 3.916747 3.916725 22 O 2.261889 1.404684 2.080848 3.322717 2.065254 23 O 1.404711 2.261900 2.080837 2.065299 3.322737 21 22 23 21 H 0.000000 22 O 2.083024 0.000000 23 O 2.083056 2.334760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8505033 0.9995439 0.9327556 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1709135437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000196 0.000001 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433544567076E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=5.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006891547 -0.000759159 0.004758436 2 6 0.000883721 -0.000114003 0.000429742 3 6 0.000892962 0.000108134 0.000432547 4 6 0.006904927 0.000763289 0.004774069 5 1 0.001070698 -0.000100747 0.000730444 6 1 -0.000040510 0.000009906 -0.000037591 7 1 -0.000039216 -0.000010326 -0.000037277 8 1 0.001072084 0.000101874 0.000733120 9 6 0.002160996 -0.000010389 0.001062935 10 1 -0.000373666 0.000054299 0.000220700 11 1 0.000249388 -0.000009489 -0.000489552 12 6 0.002167446 0.000017142 0.001054577 13 1 -0.000374612 -0.000055701 0.000218389 14 1 0.000251731 0.000012401 -0.000491935 15 6 -0.001034844 -0.000000607 0.000659764 16 6 -0.006818889 -0.000037576 -0.005617246 17 6 -0.006816123 0.000035037 -0.005611063 18 1 -0.000142741 -0.000000215 0.000253455 19 1 -0.000545034 0.000005996 -0.000430494 20 1 -0.000545041 -0.000006293 -0.000430133 21 1 0.000115371 0.000000282 0.000013821 22 8 -0.002966292 0.000051691 -0.001095374 23 8 -0.002963903 -0.000055544 -0.001101336 ------------------------------------------------------------------- Cartesian Forces: Max 0.006904927 RMS 0.002214252 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374099 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86716 # 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 1.250969 -1.416537 0.454110 2 6 0 0.653870 -0.733055 1.444774 3 6 0 0.651534 0.728098 1.446776 4 6 0 1.247085 1.416113 0.458321 5 1 0 1.155056 -2.496989 0.363838 6 1 0 0.079898 -1.231781 2.222444 7 1 0 0.075491 1.222892 2.225416 8 1 0 1.147786 2.496482 0.370780 9 6 0 2.151022 -0.769422 -0.558725 10 1 0 1.917008 -1.142651 -1.574844 11 1 0 3.185218 -1.124249 -0.349852 12 6 0 2.150234 0.774411 -0.555194 13 1 0 1.918562 1.151981 -1.570226 14 1 0 3.183516 1.129341 -0.341888 15 6 0 -2.392064 -0.000874 0.338779 16 6 0 -0.799499 0.673730 -1.159536 17 6 0 -0.799047 -0.672263 -1.160482 18 1 0 -3.446235 -0.001054 0.032961 19 1 0 -0.285298 1.452258 -1.678139 20 1 0 -0.284310 -1.449738 -1.680145 21 1 0 -2.194782 -0.001556 1.417834 22 8 0 -1.746103 -1.167546 -0.248984 23 8 0 -1.746985 1.167084 -0.247403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343536 0.000000 3 C 2.438067 1.461156 0.000000 4 C 2.832656 2.438015 1.343537 0.000000 5 H 1.088451 2.128632 3.439110 3.915324 0.000000 6 H 2.128978 1.087632 2.183931 3.389071 2.492214 7 H 3.389080 2.183954 1.087624 2.128989 4.297493 8 H 3.915266 3.439087 2.128665 1.088448 4.993481 9 C 1.501562 2.501358 2.917716 2.574499 2.197171 10 H 2.152969 3.298693 3.772441 3.336139 2.484611 11 H 2.114973 3.127529 3.616438 3.295898 2.552514 12 C 2.574417 2.917435 2.501226 1.501557 3.540771 13 H 3.337799 3.773993 3.299597 2.153055 4.199825 14 H 3.293911 3.613833 3.125900 2.114791 4.214614 15 C 3.910127 3.322203 3.320022 3.907115 4.337428 16 C 3.343275 3.297538 2.983508 2.712397 4.024228 17 C 2.713562 2.983626 3.295906 3.341929 3.077612 18 H 4.923889 4.397716 4.395708 4.921031 5.245098 19 H 3.890578 3.925585 3.341730 2.629442 4.673419 20 H 2.629302 3.340499 3.923826 3.889898 2.710420 21 H 3.847614 2.941196 2.938494 3.844073 4.308074 22 O 3.088491 2.969422 3.495387 4.016808 3.249568 23 O 4.019322 3.498299 2.969149 3.086182 4.713904 6 7 8 9 10 6 H 0.000000 7 H 2.454680 0.000000 8 H 4.297556 2.492292 0.000000 9 C 3.498318 4.003571 3.540704 0.000000 10 H 4.219278 4.840346 4.197670 1.107502 0.000000 11 H 4.033768 4.670277 4.216650 1.113146 1.763321 12 C 4.003295 3.498212 2.197239 1.543837 2.183851 13 H 4.842246 4.220052 2.483804 2.183795 2.294636 14 H 4.667242 4.032323 2.553658 2.172179 2.878571 15 C 3.342742 3.338537 4.332245 4.694231 4.851155 16 C 3.980214 3.539080 3.075095 3.339047 3.294105 17 C 3.539745 3.977529 4.021923 3.012384 2.787456 18 H 4.329219 4.325211 5.239927 5.680648 5.714250 19 H 4.748893 3.926897 2.709650 3.482041 3.405051 20 H 3.925602 4.746136 4.672241 2.766090 2.225127 21 H 2.708324 2.702887 4.302240 4.835536 5.212008 22 O 3.073493 3.892949 4.709968 3.929634 3.895754 23 O 3.897717 3.072355 3.244865 4.363649 4.530101 11 12 13 14 15 11 H 0.000000 12 C 2.172157 0.000000 13 H 2.876622 1.107484 0.000000 14 H 2.253605 1.113170 1.763359 0.000000 15 C 5.730817 4.693903 4.853336 5.729554 0.000000 16 C 4.445930 3.012688 2.790205 4.091521 2.288297 17 C 4.090939 3.340284 3.298659 4.447098 2.288286 18 H 6.736786 5.680470 5.716708 6.735868 1.097634 19 H 4.521861 2.766279 2.226839 3.731289 3.258530 20 H 3.730046 3.484157 3.410816 4.524201 3.258510 21 H 5.773176 4.834679 5.213324 5.770757 1.096942 22 O 4.932543 4.364218 4.533834 5.439252 1.457345 23 O 5.439424 3.929026 3.896964 4.931551 1.457348 16 17 18 19 20 16 C 0.000000 17 C 1.345993 0.000000 18 H 2.980369 2.980342 0.000000 19 H 1.067454 2.246219 3.877049 0.000000 20 H 2.246234 1.067460 3.877008 2.901997 0.000000 21 H 3.007601 3.007597 1.866550 3.917238 3.917219 22 O 2.261739 1.404653 2.081020 3.322621 2.065113 23 O 1.404677 2.261747 2.081010 2.065154 3.322638 21 22 23 21 H 0.000000 22 O 2.083057 0.000000 23 O 2.083088 2.334631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447998 0.9924959 0.9276480 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6851712859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000211 0.000001 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447526964541E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.16D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.24D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006144690 -0.000559395 0.004196540 2 6 0.000974132 -0.000086969 0.000448688 3 6 0.000982703 0.000082257 0.000451397 4 6 0.006156023 0.000562764 0.004209306 5 1 0.000951097 -0.000067861 0.000649287 6 1 -0.000009570 0.000006306 -0.000023026 7 1 -0.000008277 -0.000006597 -0.000022617 8 1 0.000952412 0.000068777 0.000651595 9 6 0.002072977 -0.000007734 0.001004262 10 1 -0.000308600 0.000047277 0.000209406 11 1 0.000221612 -0.000009656 -0.000418026 12 6 0.002078436 0.000013606 0.000997201 13 1 -0.000309359 -0.000048482 0.000207446 14 1 0.000223576 0.000012139 -0.000419998 15 6 -0.000942467 -0.000000533 0.000627778 16 6 -0.006131388 -0.000025668 -0.004911231 17 6 -0.006129805 0.000023197 -0.004906909 18 1 -0.000134090 -0.000000208 0.000259150 19 1 -0.000516273 0.000003855 -0.000406264 20 1 -0.000516326 -0.000004122 -0.000405977 21 1 0.000130901 0.000000249 0.000007610 22 8 -0.002942172 0.000046355 -0.001200251 23 8 -0.002940234 -0.000049557 -0.001205370 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156023 RMS 0.001991952 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606453 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.12500 # 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 1.264555 -1.417642 0.463281 2 6 0 0.656211 -0.733184 1.445917 3 6 0 0.653894 0.728217 1.447926 4 6 0 1.260695 1.417225 0.467518 5 1 0 1.179819 -2.499674 0.380633 6 1 0 0.079936 -1.231667 2.222084 7 1 0 0.075564 1.222771 2.225068 8 1 0 1.172581 2.499193 0.387637 9 6 0 2.155724 -0.769385 -0.556409 10 1 0 1.909056 -1.141687 -1.570116 11 1 0 3.192020 -1.124788 -0.360351 12 6 0 2.154948 0.774386 -0.552893 13 1 0 1.910593 1.150990 -1.565552 14 1 0 3.190373 1.129946 -0.352432 15 6 0 -2.394172 -0.000875 0.340218 16 6 0 -0.813076 0.673657 -1.170317 17 6 0 -0.812621 -0.672195 -1.171255 18 1 0 -3.450035 -0.001060 0.040191 19 1 0 -0.299106 1.452282 -1.688890 20 1 0 -0.298119 -1.449768 -1.690888 21 1 0 -2.190914 -0.001549 1.418153 22 8 0 -1.751251 -1.167488 -0.251148 23 8 0 -1.752131 1.167021 -0.249575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343183 0.000000 3 C 2.438677 1.461404 0.000000 4 C 2.834873 2.438632 1.343183 0.000000 5 H 1.088487 2.128258 3.440202 3.918697 0.000000 6 H 2.128685 1.087665 2.184008 3.389591 2.491691 7 H 3.389598 2.184029 1.087657 2.128692 4.298594 8 H 3.918645 3.440182 2.128287 1.088485 4.998877 9 C 1.501395 2.501831 2.918160 2.575027 2.196438 10 H 2.150869 3.291345 3.765707 3.334720 2.486230 11 H 2.116425 3.137879 3.625683 3.298062 2.547218 12 C 2.574955 2.917913 2.501714 1.501389 3.541442 13 H 3.336375 3.767298 3.292276 2.150959 4.201073 14 H 3.296114 3.623159 3.136304 2.116247 4.213531 15 C 3.925386 3.326211 3.324048 3.922406 4.361082 16 C 3.370270 3.314013 3.001695 2.745164 4.055503 17 C 2.746281 3.001795 3.312390 3.368961 3.117347 18 H 4.940958 4.401514 4.399522 4.938130 5.272051 19 H 3.913225 3.939023 3.357393 2.661635 4.699797 20 H 2.661471 3.356157 3.937271 3.912579 2.752782 21 H 3.854525 2.939758 2.937069 3.851004 4.321911 22 O 3.109352 2.977335 3.502181 4.033491 3.281012 23 O 4.035968 3.505079 2.977081 3.107080 4.736892 6 7 8 9 10 6 H 0.000000 7 H 2.454443 0.000000 8 H 4.298649 2.491757 0.000000 9 C 3.498946 4.004043 3.541383 0.000000 10 H 4.211243 4.832781 4.198952 1.107726 0.000000 11 H 4.045425 4.680568 4.215550 1.112951 1.763466 12 C 4.003801 3.498850 2.196498 1.543774 2.183240 13 H 4.834723 4.212040 2.485409 2.183186 2.292682 14 H 4.677624 4.044027 2.548338 2.172455 2.878340 15 C 3.343274 3.339097 4.355951 4.700648 4.844440 16 C 3.992007 3.552443 3.114905 3.357532 3.296257 17 C 3.553086 3.989333 4.053254 3.032912 2.790527 18 H 4.328481 4.324500 5.266931 5.689533 5.710865 19 H 4.758463 3.938543 2.752062 3.499214 3.408630 20 H 3.937239 4.755714 4.698672 2.787707 2.231843 21 H 2.704858 2.699443 4.316106 4.835465 5.199944 22 O 3.078026 3.896439 4.733010 3.939051 3.890783 23 O 3.901189 3.076920 3.276379 4.372087 4.525290 11 12 13 14 15 11 H 0.000000 12 C 2.172430 0.000000 13 H 2.876410 1.107709 0.000000 14 H 2.254749 1.112975 1.763502 0.000000 15 C 5.741038 4.700337 4.846623 5.739831 0.000000 16 C 4.464442 3.033236 2.793283 4.111537 2.288356 17 C 4.110907 3.358784 3.300814 4.465662 2.288345 18 H 6.748340 5.689367 5.713315 6.747469 1.097663 19 H 4.538090 2.787904 2.233553 3.750530 3.258565 20 H 3.749268 3.501347 3.414391 4.540481 3.258546 21 H 5.779335 4.834626 5.201269 5.776980 1.096931 22 O 4.944661 4.372678 4.529029 5.450514 1.457410 23 O 5.450622 3.938455 3.891992 4.943712 1.457414 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 2.978947 2.978922 0.000000 19 H 1.067399 2.246118 3.876890 0.000000 20 H 2.246132 1.067404 3.876850 2.902051 0.000000 21 H 3.009073 3.009068 1.866592 3.917432 3.917416 22 O 2.261605 1.404613 2.081177 3.322502 2.064977 23 O 1.404635 2.261612 2.081167 2.065014 3.322517 21 22 23 21 H 0.000000 22 O 2.083094 0.000000 23 O 2.083124 2.334510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8393304 0.9852927 0.9223973 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1944040477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000228 0.000001 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460064329182E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005453626 -0.000406125 0.003680282 2 6 0.001059146 -0.000066801 0.000469786 3 6 0.001066924 0.000063172 0.000472429 4 6 0.005463299 0.000408917 0.003690780 5 1 0.000835853 -0.000041973 0.000570355 6 1 0.000016586 0.000004037 -0.000009942 7 1 0.000017820 -0.000004229 -0.000009479 8 1 0.000837085 0.000042703 0.000572324 9 6 0.001979486 -0.000006671 0.000951813 10 1 -0.000248456 0.000040815 0.000196514 11 1 0.000197625 -0.000009122 -0.000351087 12 6 0.001984101 0.000011687 0.000945988 13 1 -0.000249060 -0.000041838 0.000194879 14 1 0.000199265 0.000011207 -0.000352709 15 6 -0.000856174 -0.000000486 0.000595159 16 6 -0.005502898 -0.000017531 -0.004286579 17 6 -0.005502114 0.000015145 -0.004283546 18 1 -0.000124600 -0.000000198 0.000262154 19 1 -0.000483587 0.000002307 -0.000377480 20 1 -0.000483674 -0.000002554 -0.000377250 21 1 0.000142940 0.000000219 0.000001145 22 8 -0.002902438 0.000039111 -0.001275622 23 8 -0.002900756 -0.000041793 -0.001279914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502898 RMS 0.001791181 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792286 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38284 # 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 1.277994 -1.418528 0.472234 2 6 0 0.659037 -0.733282 1.447249 3 6 0 0.656738 0.728307 1.449264 4 6 0 1.274158 1.418118 0.476497 5 1 0 1.204012 -2.501923 0.397013 6 1 0 0.080737 -1.231590 2.222057 7 1 0 0.076403 1.222688 2.225055 8 1 0 1.196806 2.501467 0.404075 9 6 0 2.160732 -0.769345 -0.553954 10 1 0 1.901964 -1.140782 -1.565190 11 1 0 3.198853 -1.125343 -0.370105 12 6 0 2.159967 0.774357 -0.550452 13 1 0 1.903486 1.150061 -1.560675 14 1 0 3.197257 1.130561 -0.362226 15 6 0 -2.396309 -0.000877 0.341737 16 6 0 -0.826676 0.673598 -1.180825 17 6 0 -0.826220 -0.672143 -1.181756 18 1 0 -3.454041 -0.001066 0.048299 19 1 0 -0.313472 1.452275 -1.699982 20 1 0 -0.312488 -1.449770 -1.701976 21 1 0 -2.186266 -0.001543 1.418374 22 8 0 -1.756906 -1.167438 -0.253687 23 8 0 -1.757782 1.166966 -0.252122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.439148 1.461592 0.000000 4 C 2.836651 2.439109 1.342879 0.000000 5 H 1.088520 2.127929 3.441093 3.921474 0.000000 6 H 2.128439 1.087690 2.184074 3.390013 2.491241 7 H 3.390018 2.184094 1.087683 2.128443 4.299531 8 H 3.921428 3.441077 2.127955 1.088519 5.003400 9 C 1.501242 2.502239 2.918534 2.575429 2.195786 10 H 2.148855 3.284161 3.759124 3.333255 2.487988 11 H 2.117827 3.147563 3.634345 3.300057 2.542210 12 C 2.575366 2.918318 2.502136 1.501236 3.541970 13 H 3.334908 3.760750 3.285117 2.148948 4.202237 14 H 3.298143 3.631897 3.146036 2.117653 4.212412 15 C 3.940465 3.330722 3.328576 3.937516 4.384130 16 C 3.396945 3.330680 3.020080 2.777505 4.086221 17 C 2.778577 3.020164 3.329068 3.395671 3.156335 18 H 4.957930 4.405747 4.403771 4.955129 5.298429 19 H 3.936089 3.953163 3.373899 2.694216 4.726079 20 H 2.694030 3.372659 3.951421 3.935475 2.795094 21 H 3.860586 2.938031 2.935355 3.857086 4.334636 22 O 3.130595 2.986377 3.509924 4.050384 3.312295 23 O 4.052827 3.512807 2.986142 3.128358 4.759658 6 7 8 9 10 6 H 0.000000 7 H 2.454284 0.000000 8 H 4.299579 2.491294 0.000000 9 C 3.499469 4.004437 3.541918 0.000000 10 H 4.203374 4.825414 4.200146 1.107938 0.000000 11 H 4.056259 4.690181 4.214415 1.112758 1.763629 12 C 4.004226 3.499383 2.195839 1.543706 2.182663 13 H 4.827395 4.204196 2.487155 2.182610 2.290848 14 H 4.687321 4.054904 2.543306 2.172737 2.878178 15 C 3.344550 3.340404 4.379050 4.707380 4.838481 16 C 4.004092 3.566101 3.153965 3.376339 3.299271 17 C 3.566721 4.001435 4.084029 3.053763 2.794572 18 H 4.328287 4.324335 5.293357 5.699003 5.708685 19 H 4.768745 3.951029 2.794423 3.517195 3.413249 20 H 3.949717 4.766009 4.725007 2.810294 2.240085 21 H 2.701523 2.696136 4.328861 4.834873 5.187788 22 O 3.083887 3.901011 4.755831 3.949244 3.886911 23 O 3.905738 3.082815 3.307730 4.381228 4.521458 11 12 13 14 15 11 H 0.000000 12 C 2.172710 0.000000 13 H 2.876265 1.107920 0.000000 14 H 2.255919 1.112781 1.763663 0.000000 15 C 5.751259 4.707084 4.840667 5.750104 0.000000 16 C 4.483118 3.054106 2.797336 4.131702 2.288418 17 C 4.131027 3.377606 3.303831 4.484389 2.288407 18 H 6.760182 5.698848 5.711128 6.759355 1.097681 19 H 4.555120 2.810497 2.241794 3.770718 3.258600 20 H 3.769436 3.519344 3.419010 4.557560 3.258582 21 H 5.784556 4.834051 5.189123 5.782260 1.096934 22 O 4.957305 4.381841 4.525206 5.462263 1.457474 23 O 5.462310 3.948658 3.888120 4.956396 1.457478 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 2.978081 2.978057 0.000000 19 H 1.067352 2.246023 3.877095 0.000000 20 H 2.246036 1.067357 3.877055 2.902046 0.000000 21 H 3.010007 3.010001 1.866643 3.917281 3.917268 22 O 2.261488 1.404566 2.081318 3.322374 2.064847 23 O 1.404585 2.261493 2.081309 2.064880 3.322387 21 22 23 21 H 0.000000 22 O 2.083134 0.000000 23 O 2.083163 2.334405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340784 0.9779365 0.9169968 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6981460446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000246 0.000001 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471288568188E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004818046 -0.000290528 0.003208693 2 6 0.001134557 -0.000051474 0.000492792 3 6 0.001141473 0.000048811 0.000495334 4 6 0.004826360 0.000292881 0.003217406 5 1 0.000727078 -0.000022581 0.000495170 6 1 0.000038589 0.000002684 0.000001908 7 1 0.000039729 -0.000002801 0.000002393 8 1 0.000728220 0.000023153 0.000496838 9 6 0.001883214 -0.000006381 0.000904057 10 1 -0.000193772 0.000034952 0.000182319 11 1 0.000177206 -0.000008252 -0.000289445 12 6 0.001887143 0.000010614 0.000899376 13 1 -0.000194241 -0.000035806 0.000180971 14 1 0.000178573 0.000009972 -0.000290758 15 6 -0.000776970 -0.000000457 0.000560939 16 6 -0.004931919 -0.000012010 -0.003737675 17 6 -0.004931608 0.000009725 -0.003735494 18 1 -0.000114332 -0.000000191 0.000262223 19 1 -0.000448725 0.000001172 -0.000346288 20 1 -0.000448834 -0.000001402 -0.000346102 21 1 0.000151247 0.000000196 -0.000005604 22 8 -0.002846311 0.000031663 -0.001322779 23 8 -0.002844722 -0.000033941 -0.001326273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931919 RMS 0.001610709 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915355 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.64067 # 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 1.291239 -1.419226 0.480934 2 6 0 0.662400 -0.733356 1.448800 3 6 0 0.660121 0.728374 1.450823 4 6 0 1.287426 1.418823 0.485219 5 1 0 1.227435 -2.503769 0.412819 6 1 0 0.082345 -1.231535 2.222405 7 1 0 0.078048 1.222630 2.225420 8 1 0 1.220262 2.503336 0.419937 9 6 0 2.166054 -0.769305 -0.551346 10 1 0 1.895845 -1.139936 -1.560099 11 1 0 3.205740 -1.125898 -0.378997 12 6 0 2.165299 0.774328 -0.547857 13 1 0 1.897354 1.149194 -1.555630 14 1 0 3.204193 1.131173 -0.371154 15 6 0 -2.398476 -0.000878 0.343331 16 6 0 -0.840296 0.673552 -1.191070 17 6 0 -0.839840 -0.672103 -1.191995 18 1 0 -3.458241 -0.001073 0.057294 19 1 0 -0.328301 1.452247 -1.711309 20 1 0 -0.327321 -1.449750 -1.713297 21 1 0 -2.180834 -0.001537 1.418475 22 8 0 -1.763082 -1.167397 -0.256603 23 8 0 -1.763955 1.166921 -0.255045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.439505 1.461733 0.000000 4 C 2.838055 2.439472 1.342618 0.000000 5 H 1.088551 2.127647 3.441808 3.923718 0.000000 6 H 2.128233 1.087709 2.184126 3.390344 2.490866 7 H 3.390349 2.184145 1.087703 2.128235 4.300309 8 H 3.923678 3.441794 2.127669 1.088550 5.007115 9 C 1.501100 2.502569 2.918828 2.575725 2.195218 10 H 2.146943 3.277219 3.752765 3.331779 2.489822 11 H 2.119159 3.156503 3.642354 3.301879 2.537556 12 C 2.575670 2.918640 2.502478 1.501094 3.542373 13 H 3.333429 3.754425 3.278200 2.147039 4.203298 14 H 3.299997 3.639974 3.155020 2.118989 4.211292 15 C 3.955331 3.335798 3.333671 3.952411 4.406418 16 C 3.423268 3.347596 3.038726 2.809373 4.116229 17 C 2.810406 3.038795 3.345998 3.422028 3.194378 18 H 4.974756 4.410467 4.408506 4.971980 5.324045 19 H 3.959066 3.967952 3.391172 2.726982 4.752083 20 H 2.726778 3.389930 3.966223 3.958484 2.837004 21 H 3.865762 2.936062 2.933401 3.862281 4.346125 22 O 3.152183 2.996624 3.518688 4.067485 3.343233 23 O 4.069893 3.521553 2.996406 3.149979 4.782093 6 7 8 9 10 6 H 0.000000 7 H 2.454171 0.000000 8 H 4.300350 2.490910 0.000000 9 C 3.499886 4.004748 3.542328 0.000000 10 H 4.195773 4.818325 4.201236 1.108135 0.000000 11 H 4.066208 4.699045 4.213283 1.112569 1.763809 12 C 4.004565 3.499808 2.195265 1.543638 2.182120 13 H 4.820340 4.196618 2.488979 2.182069 2.289135 14 H 4.696262 4.064891 2.538629 2.173020 2.878072 15 C 3.346627 3.342514 4.401389 4.714431 4.833394 16 C 4.016520 3.580118 3.192076 3.395471 3.303240 17 C 3.580715 4.013882 4.114092 3.074943 2.799704 18 H 4.328683 4.324762 5.319020 5.709056 5.707820 19 H 4.779689 3.964300 2.836379 3.535904 3.418933 20 H 3.962979 4.776969 4.751062 2.833735 2.249872 21 H 2.698366 2.693008 4.340383 4.833746 5.175632 22 O 3.091148 3.906715 4.778319 3.960235 3.884277 23 O 3.911416 3.090110 3.338736 4.391097 4.518727 11 12 13 14 15 11 H 0.000000 12 C 2.172991 0.000000 13 H 2.876175 1.108117 0.000000 14 H 2.257085 1.112592 1.763840 0.000000 15 C 5.761481 4.714150 4.835584 5.760375 0.000000 16 C 4.501988 3.075302 2.802476 4.152056 2.288485 17 C 4.151338 3.396754 3.307807 4.503308 2.288474 18 H 6.772314 5.708911 5.710258 6.771527 1.097689 19 H 4.572891 2.833944 2.251581 3.791782 3.258641 20 H 3.790482 3.538069 3.424697 4.575380 3.258625 21 H 5.788806 4.832939 5.176978 5.786563 1.096951 22 O 4.970503 4.391732 4.522484 5.474520 1.457537 23 O 5.474509 3.959660 3.885488 4.969633 1.457541 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 2.977779 2.977756 0.000000 19 H 1.067312 2.245935 3.877709 0.000000 20 H 2.245947 1.067318 3.877670 2.901999 0.000000 21 H 3.010400 3.010394 1.866704 3.916748 3.916737 22 O 2.261384 1.404511 2.081444 3.322244 2.064726 23 O 1.404529 2.261388 2.081435 2.064757 3.322256 21 22 23 21 H 0.000000 22 O 2.083178 0.000000 23 O 2.083206 2.334319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8290268 0.9704325 0.9114435 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1960759281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000267 0.000001 0.000142 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481328185104E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004237721 -0.000204746 0.002781059 2 6 0.001196851 -0.000039553 0.000516777 3 6 0.001202897 0.000037716 0.000519186 4 6 0.004244929 0.000206758 0.002788339 5 1 0.000626247 -0.000008937 0.000424878 6 1 0.000056834 0.000001923 0.000012606 7 1 0.000057851 -0.000001984 0.000013080 8 1 0.000627296 0.000009378 0.000426282 9 6 0.001785823 -0.000006288 0.000859190 10 1 -0.000144927 0.000029670 0.000167176 11 1 0.000160036 -0.000007267 -0.000233613 12 6 0.001789220 0.000009833 0.000855556 13 1 -0.000145279 -0.000030360 0.000166088 14 1 0.000161175 0.000008663 -0.000234661 15 6 -0.000705566 -0.000000431 0.000524237 16 6 -0.004415944 -0.000008306 -0.003258049 17 6 -0.004415954 0.000006119 -0.003256458 18 1 -0.000103416 -0.000000177 0.000259200 19 1 -0.000413042 0.000000329 -0.000314329 20 1 -0.000413160 -0.000000547 -0.000314173 21 1 0.000155724 0.000000170 -0.000012621 22 8 -0.002773444 0.000025065 -0.001343491 23 8 -0.002771871 -0.000027029 -0.001346260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415954 RMS 0.001449116 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965251 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89850 # 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 1.304238 -1.419769 0.489340 2 6 0 0.666344 -0.733411 1.450603 3 6 0 0.664084 0.728423 1.452634 4 6 0 1.300447 1.419372 0.493648 5 1 0 1.249902 -2.505251 0.427901 6 1 0 0.084797 -1.231492 2.223172 7 1 0 0.080538 1.222584 2.226203 8 1 0 1.242764 2.504839 0.435071 9 6 0 2.171693 -0.769267 -0.548578 10 1 0 1.890803 -1.139150 -1.554884 11 1 0 3.212702 -1.126442 -0.386923 12 6 0 2.170948 0.774300 -0.545100 13 1 0 1.892302 1.148389 -1.550456 14 1 0 3.211200 1.131768 -0.379112 15 6 0 -2.400678 -0.000879 0.344987 16 6 0 -0.853929 0.673515 -1.201058 17 6 0 -0.853473 -0.672073 -1.201979 18 1 0 -3.462619 -0.001080 0.067150 19 1 0 -0.343497 1.452205 -1.722770 20 1 0 -0.342521 -1.449717 -1.724753 21 1 0 -2.174640 -0.001531 1.418428 22 8 0 -1.769785 -1.167367 -0.259887 23 8 0 -1.770654 1.166886 -0.258335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342394 0.000000 3 C 2.439767 1.461838 0.000000 4 C 2.839147 2.439739 1.342394 0.000000 5 H 1.088576 2.127410 3.442370 3.925499 0.000000 6 H 2.128064 1.087724 2.184163 3.390595 2.490569 7 H 3.390600 2.184180 1.087718 2.128063 4.300937 8 H 3.925465 3.442358 2.127430 1.088576 5.010100 9 C 1.500968 2.502815 2.919043 2.575936 2.194732 10 H 2.145148 3.270608 3.746710 3.330321 2.491671 11 H 2.120404 3.164635 3.649651 3.303528 2.533305 12 C 2.575887 2.918879 2.502735 1.500962 3.542670 13 H 3.331970 3.748400 3.271611 2.145247 4.204242 14 H 3.301674 3.647333 3.163191 2.120236 4.210209 15 C 3.969948 3.341499 3.339390 3.967057 4.427809 16 C 3.449199 3.364815 3.057688 2.840716 4.145379 17 C 2.841712 3.057744 3.363233 3.447994 3.231290 18 H 4.991378 4.415721 4.413776 4.988626 5.348727 19 H 3.982047 3.983340 3.409145 2.759735 4.777632 20 H 2.759515 3.407901 3.981625 3.981497 2.878174 21 H 3.870038 2.933918 2.931272 3.866576 4.356288 22 O 3.174062 3.008126 3.528522 4.084772 3.373648 23 O 4.087147 3.531368 3.007925 3.171891 4.804089 6 7 8 9 10 6 H 0.000000 7 H 2.454081 0.000000 8 H 4.300972 2.490603 0.000000 9 C 3.500197 4.004973 3.542633 0.000000 10 H 4.188543 4.811598 4.202206 1.108316 0.000000 11 H 4.075220 4.707102 4.212189 1.112388 1.764005 12 C 4.004816 3.500128 2.194772 1.543571 2.181614 13 H 4.813644 4.189409 2.490818 2.181564 2.287543 14 H 4.704388 4.073937 2.534356 2.173299 2.878012 15 C 3.349563 3.345485 4.422828 4.721806 4.829284 16 C 4.029343 3.594555 3.229054 3.414928 3.308247 17 C 3.595129 4.026727 4.143297 3.096450 2.806021 18 H 4.329724 4.325832 5.343747 5.719677 5.708356 19 H 4.791255 3.978306 2.877593 3.555256 3.425698 20 H 3.976976 4.788552 4.776660 2.857914 2.261204 21 H 2.695453 2.690127 4.350578 4.832094 5.163583 22 O 3.099866 3.913593 4.800367 3.972036 3.883004 23 O 3.918264 3.098862 3.369216 4.401707 4.517202 11 12 13 14 15 11 H 0.000000 12 C 2.173268 0.000000 13 H 2.876129 1.108299 0.000000 14 H 2.258224 1.112411 1.764033 0.000000 15 C 5.771709 4.721538 4.831480 5.770648 0.000000 16 C 4.521078 3.096824 2.808802 4.172632 2.288558 17 C 4.171876 3.416227 3.312823 4.522445 2.288547 18 H 6.784729 5.719541 5.710789 6.783978 1.097685 19 H 4.591346 2.858128 2.262917 3.813655 3.258691 20 H 3.812337 3.557438 3.431467 4.593881 3.258675 21 H 5.792078 4.831303 5.164940 5.789886 1.096982 22 O 4.984275 4.402363 4.520971 5.487299 1.457598 23 O 5.487233 3.971471 3.884220 4.983441 1.457602 16 17 18 19 20 16 C 0.000000 17 C 1.345589 0.000000 18 H 2.978036 2.978014 0.000000 19 H 1.067278 2.245853 3.878759 0.000000 20 H 2.245865 1.067284 3.878721 2.901923 0.000000 21 H 3.010261 3.010256 1.866774 3.915809 3.915800 22 O 2.261293 1.404451 2.081554 3.322121 2.064615 23 O 1.404467 2.261295 2.081546 2.064644 3.322132 21 22 23 21 H 0.000000 22 O 2.083224 0.000000 23 O 2.083252 2.334255 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241593 0.9627904 0.9057392 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6881023022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490306185056E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.67D-08 Max=9.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003712195 -0.000142087 0.002396672 2 6 0.001243422 -0.000030012 0.000540268 3 6 0.001248623 0.000028856 0.000542492 4 6 0.003718488 0.000143834 0.002402804 5 1 0.000534391 -0.000000148 0.000360366 6 1 0.000071576 0.000001515 0.000022103 7 1 0.000072458 -0.000001535 0.000022544 8 1 0.000535347 0.000000483 0.000361545 9 6 0.001688246 -0.000006032 0.000815600 10 1 -0.000102163 0.000024921 0.000151458 11 1 0.000145680 -0.000006303 -0.000183981 12 6 0.001691254 0.000008997 0.000812901 13 1 -0.000102404 -0.000025457 0.000150595 14 1 0.000146633 0.000007411 -0.000184793 15 6 -0.000642393 -0.000000408 0.000484454 16 6 -0.003951820 -0.000005858 -0.002840919 17 6 -0.003952006 0.000003770 -0.002839717 18 1 -0.000092048 -0.000000163 0.000253021 19 1 -0.000377596 -0.000000300 -0.000282842 20 1 -0.000377719 0.000000092 -0.000282711 21 1 0.000156391 0.000000149 -0.000019799 22 8 -0.002684091 0.000019845 -0.001339970 23 8 -0.002682464 -0.000021571 -0.001342094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003952006 RMS 0.001304818 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943305 at pt 71 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.15632 # 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 1.316941 -1.420183 0.497418 2 6 0 0.670899 -0.733451 1.452687 3 6 0 0.668656 0.728459 1.454726 4 6 0 1.313172 1.419792 0.501746 5 1 0 1.271253 -2.506414 0.442127 6 1 0 0.088122 -1.231451 2.224396 7 1 0 0.083898 1.222543 2.227445 8 1 0 1.264149 2.506022 0.449347 9 6 0 2.177645 -0.769232 -0.545647 10 1 0 1.886918 -1.138423 -1.549593 11 1 0 3.219759 -1.126964 -0.393800 12 6 0 2.176911 0.774274 -0.542177 13 1 0 1.888411 1.147647 -1.545200 14 1 0 3.218298 1.132334 -0.386015 15 6 0 -2.402922 -0.000881 0.346684 16 6 0 -0.867563 0.673485 -1.210799 17 6 0 -0.867108 -0.672050 -1.211715 18 1 0 -3.467152 -0.001087 0.077805 19 1 0 -0.358966 1.452153 -1.734273 20 1 0 -0.357995 -1.449674 -1.736252 21 1 0 -2.167742 -0.001526 1.418205 22 8 0 -1.777006 -1.167347 -0.263523 23 8 0 -1.777870 1.166862 -0.261976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342204 0.000000 3 C 2.439954 1.461913 0.000000 4 C 2.839980 2.439929 1.342204 0.000000 5 H 1.088597 2.127218 3.442802 3.926882 0.000000 6 H 2.127926 1.087735 2.184184 3.390775 2.490344 7 H 3.390780 2.184200 1.087730 2.127923 4.301429 8 H 3.926853 3.442792 2.127235 1.088597 5.012446 9 C 1.500844 2.502979 2.919181 2.576077 2.194322 10 H 2.143482 3.264413 3.741035 3.328910 2.493470 11 H 2.121547 3.171916 3.656196 3.305003 2.529492 12 C 2.576034 2.919040 2.502910 1.500838 3.542879 13 H 3.330558 3.742752 3.265437 2.143584 4.205058 14 H 3.303174 3.653933 3.170508 2.121381 4.209192 15 C 3.984285 3.347877 3.345786 3.981420 4.448187 16 C 3.474696 3.382380 3.077013 2.871479 4.173543 17 C 2.872440 3.077057 3.380814 3.473525 3.266906 18 H 5.007740 4.421553 4.419622 5.005009 5.372325 19 H 4.004924 3.999275 3.427747 2.792288 4.802560 20 H 2.792053 3.426504 3.997575 4.004405 2.918301 21 H 3.873429 2.931686 2.929055 3.869987 4.365075 22 O 3.196164 3.020908 3.539452 4.102209 3.403369 23 O 4.104550 3.542277 3.020720 3.194023 4.825543 6 7 8 9 10 6 H 0.000000 7 H 2.453999 0.000000 8 H 4.301458 2.490370 0.000000 9 C 3.500414 4.005120 3.542848 0.000000 10 H 4.181784 4.805316 4.203044 1.108482 0.000000 11 H 4.083261 4.714312 4.211163 1.112219 1.764214 12 C 4.004985 3.500351 2.194357 1.543510 2.181145 13 H 4.807390 4.182670 2.492610 2.181097 2.286075 14 H 4.711659 4.082007 2.530523 2.173567 2.877990 15 C 3.353417 3.349373 4.443255 4.729505 4.826241 16 C 4.042608 3.609469 3.264732 3.434699 3.314357 17 C 3.610021 4.040015 4.171514 3.118271 2.813597 18 H 4.331469 4.327607 5.367388 5.730836 5.710344 19 H 4.803402 3.993001 2.917762 3.575161 3.433539 20 H 3.991663 4.800719 4.801637 2.882709 2.274061 21 H 2.692876 2.687581 4.359398 4.829956 5.151760 22 O 3.110073 3.921665 4.821872 3.984640 3.883188 23 O 3.926306 3.109099 3.399001 4.413052 4.516965 11 12 13 14 15 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.876120 1.108465 0.000000 14 H 2.259313 1.112241 1.764240 0.000000 15 C 5.781948 4.729251 4.828445 5.780929 0.000000 16 C 4.540408 3.118660 2.816389 4.193456 2.288635 17 C 4.192662 3.436014 3.318945 4.541820 2.288625 18 H 6.797411 5.730708 5.712774 6.796692 1.097671 19 H 4.610421 2.882929 2.275780 3.836261 3.258749 20 H 3.834923 3.577360 3.439318 4.613001 3.258735 21 H 5.794405 4.829180 5.153129 5.792260 1.097027 22 O 4.998625 4.413729 4.520749 5.500600 1.457658 23 O 5.500482 3.984085 3.884411 4.997827 1.457663 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 2.978827 2.978806 0.000000 19 H 1.067249 2.245777 3.880252 0.000000 20 H 2.245788 1.067255 3.880215 2.901828 0.000000 21 H 3.009612 3.009607 1.866853 3.914456 3.914449 22 O 2.261212 1.404386 2.081649 3.322006 2.064517 23 O 1.404401 2.261214 2.081641 2.064543 3.322016 21 22 23 21 H 0.000000 22 O 2.083273 0.000000 23 O 2.083300 2.334209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194607 0.9550241 0.8998910 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1744159259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498338176924E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.34D-08 Max=8.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003240697 -0.000097057 0.002054731 2 6 0.001272625 -0.000022226 0.000561325 3 6 0.001277030 0.000021611 0.000563327 4 6 0.003246224 0.000098597 0.002059920 5 1 0.000452143 0.000004784 0.000302264 6 1 0.000083014 0.000001301 0.000030294 7 1 0.000083759 -0.000001291 0.000030687 8 1 0.000453005 -0.000004531 0.000303251 9 6 0.001590854 -0.000005486 0.000772016 10 1 -0.000065590 0.000020677 0.000135619 11 1 0.000133634 -0.000005426 -0.000140779 12 6 0.001593603 0.000007971 0.000770143 13 1 -0.000065724 -0.000021067 0.000134950 14 1 0.000134439 0.000006284 -0.000141381 15 6 -0.000587624 -0.000000391 0.000441358 16 6 -0.003535835 -0.000004268 -0.002479386 17 6 -0.003536141 0.000002275 -0.002478472 18 1 -0.000080512 -0.000000145 0.000243753 19 1 -0.000343205 -0.000000764 -0.000252733 20 1 -0.000343331 0.000000567 -0.000252623 21 1 0.000153421 0.000000129 -0.000026943 22 8 -0.002579098 0.000016160 -0.001314868 23 8 -0.002577390 -0.000017704 -0.001316450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536141 RMS 0.001176127 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871853 at pt 71 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41414 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329304 -1.420492 0.505137 2 6 0 0.676077 -0.733478 1.455076 3 6 0 0.673850 0.728484 1.457122 4 6 0 1.325556 1.420106 0.509485 5 1 0 1.291362 -2.507307 0.455394 6 1 0 0.092330 -1.231408 2.226108 7 1 0 0.088139 1.222501 2.229175 8 1 0 1.284295 2.506931 0.462660 9 6 0 2.183903 -0.769199 -0.542559 10 1 0 1.884241 -1.137757 -1.544273 11 1 0 3.226922 -1.127457 -0.399577 12 6 0 2.183180 0.774251 -0.539095 13 1 0 1.885731 1.146968 -1.539911 14 1 0 3.225502 1.132865 -0.391812 15 6 0 -2.405220 -0.000882 0.348395 16 6 0 -0.881187 0.673461 -1.220298 17 6 0 -0.880733 -0.672034 -1.221212 18 1 0 -3.471814 -0.001094 0.089158 19 1 0 -0.374617 1.452094 -1.745737 20 1 0 -0.373652 -1.449624 -1.747712 21 1 0 -2.160234 -0.001520 1.417775 22 8 0 -1.784719 -1.167335 -0.267483 23 8 0 -1.785578 1.166845 -0.265940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.440080 1.461965 0.000000 4 C 2.840604 2.440060 1.342043 0.000000 5 H 1.088614 2.127066 3.443127 3.927934 0.000000 6 H 2.127816 1.087743 2.184189 3.390895 2.490186 7 H 3.390900 2.184205 1.087738 2.127811 4.301803 8 H 3.927910 3.443119 2.127080 1.088615 5.014248 9 C 1.500729 2.503070 2.919253 2.576163 2.193982 10 H 2.141956 3.258711 3.735809 3.327569 2.495163 11 H 2.122577 3.178328 3.661970 3.306308 2.526134 12 C 2.576125 2.919131 2.503009 1.500723 3.543017 13 H 3.329216 3.737551 3.259753 2.142061 4.205739 14 H 3.304499 3.659754 3.176950 2.122414 4.208266 15 C 3.998316 3.354971 3.352898 3.995479 4.467475 16 C 3.499719 3.400320 3.096732 2.901611 4.200619 17 C 2.902539 3.096765 3.398772 3.498581 3.301096 18 H 5.023790 4.427993 4.426075 5.021080 5.394728 19 H 4.027596 4.015705 3.446912 2.824471 4.826729 20 H 2.824224 3.445671 4.014023 4.027108 2.957134 21 H 3.875985 2.929473 2.926856 3.872563 4.372489 22 O 3.218411 3.034956 3.551472 4.119750 3.432252 23 O 4.122058 3.554275 3.034780 3.216299 4.846367 6 7 8 9 10 6 H 0.000000 7 H 2.453915 0.000000 8 H 4.301826 2.490205 0.000000 9 C 3.500548 4.005197 3.542992 0.000000 10 H 4.175582 4.799552 4.203744 1.108631 0.000000 11 H 4.090318 4.720657 4.210230 1.112062 1.764434 12 C 4.005081 3.500492 2.194012 1.543455 2.180715 13 H 4.801652 4.176487 2.494297 2.180669 2.284729 14 H 4.718057 4.089089 2.527146 2.173822 2.877997 15 C 3.358237 3.354227 4.462589 4.737527 4.824329 16 C 4.056350 3.624900 3.298981 3.454761 3.321604 17 C 3.625433 4.053781 4.198641 3.140383 2.822471 18 H 4.333977 4.330141 5.389830 5.742490 5.713792 19 H 4.816096 4.008339 2.956635 3.595526 3.442434 20 H 4.006994 4.813432 4.825853 2.907999 2.288390 21 H 2.690738 2.685475 4.366846 4.827397 5.140285 22 O 3.121765 3.930930 4.842745 3.998017 3.884885 23 O 3.935538 3.120819 3.427945 4.425106 4.518063 11 12 13 14 15 11 H 0.000000 12 C 2.173789 0.000000 13 H 2.876138 1.108614 0.000000 14 H 2.260336 1.112084 1.764459 0.000000 15 C 5.792207 4.737287 4.826543 5.791228 0.000000 16 C 4.559984 3.140787 2.825278 4.214538 2.288715 17 C 4.213707 3.456094 3.326208 4.561439 2.288705 18 H 6.810333 5.742371 5.716222 6.809643 1.097646 19 H 4.630045 2.908226 2.290117 3.859517 3.258816 20 H 3.858160 3.597744 3.448229 4.632669 3.258802 21 H 5.795857 4.826635 5.141669 5.793754 1.097083 22 O 5.013541 4.425805 4.521866 5.514408 1.457717 23 O 5.514240 3.997472 3.886117 5.012775 1.457721 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 2.980109 2.980089 0.000000 19 H 1.067225 2.245706 3.882167 0.000000 20 H 2.245717 1.067230 3.882131 2.901718 0.000000 21 H 3.008486 3.008481 1.866940 3.912701 3.912695 22 O 2.261140 1.404319 2.081730 3.321901 2.064431 23 O 1.404333 2.261142 2.081722 2.064456 3.321911 21 22 23 21 H 0.000000 22 O 2.083321 0.000000 23 O 2.083348 2.334180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149174 0.9471524 0.8939109 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6555050199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505530693503E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.05D-08 Max=8.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002821875 -0.000065271 0.001754081 2 6 0.001283837 -0.000015831 0.000577895 3 6 0.001287513 0.000015636 0.000579643 4 6 0.002826728 0.000066640 0.001758500 5 1 0.000379791 0.000006871 0.000250955 6 1 0.000091342 0.000001182 0.000037057 7 1 0.000091955 -0.000001152 0.000037392 8 1 0.000380556 -0.000006679 0.000251779 9 6 0.001493736 -0.000004660 0.000727617 10 1 -0.000035172 0.000016924 0.000120127 11 1 0.000123355 -0.000004658 -0.000104072 12 6 0.001496334 0.000006758 0.000726467 13 1 -0.000035195 -0.000017180 0.000119614 14 1 0.000124047 0.000005302 -0.000104475 15 6 -0.000541128 -0.000000369 0.000395180 16 6 -0.003164014 -0.000003253 -0.002166782 17 6 -0.003164383 0.000001351 -0.002166067 18 1 -0.000069154 -0.000000133 0.000231591 19 1 -0.000310481 -0.000001099 -0.000224619 20 1 -0.000310605 0.000000908 -0.000224528 21 1 0.000147119 0.000000115 -0.000033772 22 8 -0.002459928 0.000013909 -0.001271239 23 8 -0.002458127 -0.000015314 -0.001272345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164383 RMS 0.001061298 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796258 at pt 71 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67196 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341295 -1.420717 0.512480 2 6 0 0.681873 -0.733495 1.457784 3 6 0 0.679661 0.728501 1.459837 4 6 0 1.337567 1.420338 0.516846 5 1 0 1.310157 -2.507976 0.467636 6 1 0 0.097410 -1.231361 2.228324 7 1 0 0.093250 1.222455 2.231407 8 1 0 1.303124 2.507615 0.474946 9 6 0 2.190448 -0.769170 -0.539324 10 1 0 1.882779 -1.137149 -1.538970 11 1 0 3.234201 -1.127915 -0.404240 12 6 0 2.189736 0.774230 -0.535865 13 1 0 1.884273 1.146353 -1.534634 14 1 0 3.232818 1.133354 -0.396489 15 6 0 -2.407588 -0.000884 0.350085 16 6 0 -0.894784 0.673441 -1.229565 17 6 0 -0.894332 -0.672022 -1.230476 18 1 0 -3.476579 -0.001101 0.101067 19 1 0 -0.390370 1.452029 -1.757097 20 1 0 -0.389411 -1.449569 -1.759068 21 1 0 -2.152245 -0.001515 1.417108 22 8 0 -1.792887 -1.167329 -0.271729 23 8 0 -1.793740 1.166834 -0.270189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440161 1.461999 0.000000 4 C 2.841061 2.440143 1.341906 0.000000 5 H 1.088629 2.126950 3.443366 3.928718 0.000000 6 H 2.127728 1.087750 2.184181 3.390967 2.490085 7 H 3.390972 2.184196 1.087745 2.127723 4.302077 8 H 3.928697 3.443359 2.126962 1.088630 5.015602 9 C 1.500622 2.503101 2.919271 2.576208 2.193701 10 H 2.140575 3.253559 3.731084 3.326315 2.496704 11 H 2.123488 3.183878 3.666980 3.307448 2.523229 12 C 2.576174 2.919165 2.503048 1.500616 3.543099 13 H 3.327965 3.732849 3.254619 2.140683 4.206283 14 H 3.305656 3.664803 3.182525 2.123327 4.207448 15 C 4.012035 3.362809 3.360753 4.009223 4.485639 16 C 3.524240 3.418649 3.116857 2.931075 4.226543 17 C 2.931973 3.116880 3.417119 3.523135 3.333779 18 H 5.039492 4.435065 4.433159 5.036801 5.415868 19 H 4.049977 4.032578 3.466573 2.856150 4.850038 20 H 2.855890 3.465336 4.030913 4.049520 2.994490 21 H 3.877797 2.927401 2.924798 3.874394 4.378592 22 O 3.240723 3.050223 3.564546 4.137344 3.460185 23 O 4.139618 3.567324 3.050056 3.238637 4.866496 6 7 8 9 10 6 H 0.000000 7 H 2.453822 0.000000 8 H 4.302096 2.490098 0.000000 9 C 3.500615 4.005217 3.543080 0.000000 10 H 4.170003 4.794360 4.204303 1.108765 0.000000 11 H 4.096407 4.726146 4.209407 1.111920 1.764664 12 C 4.005118 3.500565 2.193728 1.543405 2.180324 13 H 4.796484 4.170925 2.495832 2.180279 2.283507 14 H 4.723590 4.095200 2.524225 2.174060 2.878029 15 C 3.364056 3.360077 4.480797 4.745867 4.823576 16 C 4.070592 3.640873 3.331720 3.475085 3.329989 17 C 3.641389 4.068045 4.224615 3.162751 2.832642 18 H 4.337299 4.333487 5.411007 5.754583 5.718658 19 H 4.829296 4.024271 2.994028 3.616257 3.452336 20 H 4.022923 4.826652 4.849207 2.933665 2.304105 21 H 2.689153 2.683921 4.372983 4.824511 5.129277 22 O 3.134899 3.941354 4.862923 4.012119 3.888102 23 O 3.945929 3.133976 3.455935 4.437826 4.520501 11 12 13 14 15 11 H 0.000000 12 C 2.174026 0.000000 13 H 2.876177 1.108748 0.000000 14 H 2.261283 1.111942 1.764686 0.000000 15 C 5.802499 4.745640 4.825804 5.801556 0.000000 16 C 4.579800 3.163170 2.835467 4.235875 2.288795 17 C 4.235008 3.476436 3.334613 4.581298 2.288786 18 H 6.823460 5.754472 5.721092 6.822797 1.097611 19 H 4.650145 2.933899 2.305846 3.883336 3.258887 20 H 3.881957 3.618496 3.458153 4.652812 3.258874 21 H 5.796541 4.823763 5.130678 5.794478 1.097149 22 O 5.028989 4.438548 4.524329 5.528691 1.457774 23 O 5.528474 4.011583 3.889346 5.028256 1.457778 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 2.981820 2.981801 0.000000 19 H 1.067204 2.245640 3.884462 0.000000 20 H 2.245651 1.067209 3.884426 2.901599 0.000000 21 H 3.006934 3.006929 1.867035 3.910572 3.910568 22 O 2.261077 1.404252 2.081798 3.321808 2.064360 23 O 1.404265 2.261078 2.081790 2.064383 3.321817 21 22 23 21 H 0.000000 22 O 2.083370 0.000000 23 O 2.083396 2.334163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8105174 0.9391974 0.8878146 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1321176449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511979856519E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.79D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002453690 -0.000043271 0.001493106 2 6 0.001277357 -0.000010652 0.000588094 3 6 0.001280372 0.000010767 0.000589582 4 6 0.002457949 0.000044510 0.001496860 5 1 0.000317251 0.000007073 0.000206559 6 1 0.000096783 0.000001102 0.000042298 7 1 0.000097271 -0.000001058 0.000042573 8 1 0.000317922 -0.000006925 0.000207245 9 6 0.001396895 -0.000003678 0.000682026 10 1 -0.000010707 0.000013648 0.000105415 11 1 0.000114325 -0.000003996 -0.000073718 12 6 0.001399439 0.000005465 0.000681517 13 1 -0.000010622 -0.000013779 0.000105035 14 1 0.000114935 0.000004457 -0.000073943 15 6 -0.000502489 -0.000000350 0.000346548 16 6 -0.002832182 -0.000002611 -0.001896756 17 6 -0.002832619 0.000000793 -0.001896214 18 1 -0.000058366 -0.000000114 0.000216896 19 1 -0.000279839 -0.000001325 -0.000198857 20 1 -0.000279965 0.000001144 -0.000198785 21 1 0.000137952 0.000000097 -0.000039962 22 8 -0.002328615 0.000012824 -0.001212393 23 8 -0.002326737 -0.000014122 -0.001213126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832619 RMS 0.000958605 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003775598 at pt 71 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.92978 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352899 -1.420878 0.519441 2 6 0 0.688263 -0.733505 1.460814 3 6 0 0.686065 0.728512 1.462874 4 6 0 1.349192 1.420505 0.523825 5 1 0 1.327617 -2.508467 0.478834 6 1 0 0.103331 -1.231309 2.231044 7 1 0 0.099196 1.222405 2.234141 8 1 0 1.320620 2.508121 0.486183 9 6 0 2.197254 -0.769144 -0.535962 10 1 0 1.882501 -1.136599 -1.533725 11 1 0 3.241595 -1.128334 -0.407819 12 6 0 2.196555 0.774212 -0.532504 13 1 0 1.884004 1.145802 -1.529409 14 1 0 3.240248 1.133797 -0.400073 15 6 0 -2.410047 -0.000886 0.351715 16 6 0 -0.908342 0.673424 -1.238608 17 6 0 -0.907892 -0.672014 -1.239516 18 1 0 -3.481421 -0.001108 0.113364 19 1 0 -0.406155 1.451960 -1.768304 20 1 0 -0.405204 -1.449512 -1.770271 21 1 0 -2.143933 -0.001511 1.416179 22 8 0 -1.801459 -1.167326 -0.276217 23 8 0 -1.802304 1.166827 -0.274680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.440207 1.462020 0.000000 4 C 2.841388 2.440191 1.341791 0.000000 5 H 1.088641 2.126863 3.443538 3.929289 0.000000 6 H 2.127661 1.087754 2.184161 3.391000 2.490031 7 H 3.391005 2.184175 1.087750 2.127654 4.302271 8 H 3.929272 3.443533 2.126874 1.088642 5.016598 9 C 1.500522 2.503085 2.919248 2.576222 2.193473 10 H 2.139342 3.248993 3.726889 3.325163 2.498062 11 H 2.124280 3.188601 3.671253 3.308433 2.520760 12 C 2.576192 2.919156 2.503038 1.500516 3.543140 13 H 3.326816 3.728676 3.250069 2.139452 4.206696 14 H 3.306654 3.669107 3.187269 2.124120 4.206748 15 C 4.025453 3.371403 3.369363 4.022666 4.502695 16 C 3.548245 3.437365 3.137383 2.959857 4.251300 17 C 2.960727 3.137399 3.435853 3.547172 3.364935 18 H 5.054829 4.442780 4.440886 5.052156 5.435740 19 H 4.072007 4.049841 3.486665 2.887227 4.872430 20 H 2.886958 3.485433 4.048195 4.071581 3.030269 21 H 3.878992 2.925602 2.923013 3.875609 4.383505 22 O 3.263026 3.066626 3.578605 4.154941 3.487102 23 O 4.157180 3.581358 3.066463 3.260964 4.885896 6 7 8 9 10 6 H 0.000000 7 H 2.453719 0.000000 8 H 4.302286 2.490039 0.000000 9 C 3.500633 4.005195 3.543125 0.000000 10 H 4.165082 4.789770 4.204726 1.108884 0.000000 11 H 4.101573 4.730814 4.208704 1.111794 1.764899 12 C 4.005109 3.500588 2.193496 1.543361 2.179971 13 H 4.791916 4.166019 2.497184 2.179927 2.282406 14 H 4.728293 4.100384 2.521743 2.174279 2.878080 15 C 3.370888 3.366938 4.497896 4.754515 4.823971 16 C 4.085336 3.657389 3.362928 3.495631 3.339473 17 C 3.657891 4.082811 4.249419 3.185334 2.844063 18 H 4.341475 4.337683 5.430913 5.767049 5.724850 19 H 4.842963 4.040747 3.029841 3.637266 3.463179 20 H 4.039399 4.840338 4.871643 2.959595 2.321091 21 H 2.688234 2.683032 4.377930 4.821413 5.118841 22 O 3.149393 3.952873 4.882370 4.026875 3.892793 23 O 3.957417 3.148488 3.482906 4.451148 4.524241 11 12 13 14 15 11 H 0.000000 12 C 2.174244 0.000000 13 H 2.876232 1.108867 0.000000 14 H 2.262145 1.111816 1.764920 0.000000 15 C 5.812838 4.754303 4.826220 5.811930 0.000000 16 C 4.599839 3.185769 2.846912 4.257451 2.288872 17 C 4.256547 3.497003 3.344126 4.601379 2.288864 18 H 6.836755 5.766947 5.727294 6.836115 1.097567 19 H 4.670644 2.959837 2.322850 3.907626 3.258960 20 H 3.906222 3.639528 3.469026 4.673355 3.258947 21 H 5.796604 4.820680 5.120264 5.794576 1.097224 22 O 5.044922 4.451895 4.528100 5.543404 1.457827 23 O 5.543141 4.026350 3.894054 5.044220 1.457832 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 2.983883 2.983865 0.000000 19 H 1.067187 2.245578 3.887074 0.000000 20 H 2.245589 1.067192 3.887039 2.901472 0.000000 21 H 3.005015 3.005011 1.867137 3.908118 3.908114 22 O 2.261020 1.404186 2.081853 3.321725 2.064305 23 O 1.404198 2.261021 2.081846 2.064327 3.321733 21 22 23 21 H 0.000000 22 O 2.083416 0.000000 23 O 2.083441 2.334153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062508 0.9311834 0.8816207 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6051779261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517770577490E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.55D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002133223 -0.000028363 0.001269481 2 6 0.001254351 -0.000006583 0.000590597 3 6 0.001256772 0.000006925 0.000591823 4 6 0.002136944 0.000029495 0.001272668 5 1 0.000264148 0.000006216 0.000168937 6 1 0.000099595 0.000001038 0.000045983 7 1 0.000099969 -0.000000984 0.000046195 8 1 0.000264727 -0.000006096 0.000169503 9 6 0.001300449 -0.000002677 0.000635269 10 1 0.000008175 0.000010872 0.000091849 11 1 0.000106092 -0.000003413 -0.000049392 12 6 0.001303016 0.000004214 0.000635321 13 1 0.000008371 -0.000010891 0.000091572 14 1 0.000106645 0.000003719 -0.000049450 15 6 -0.000470961 -0.000000332 0.000296484 16 6 -0.002536233 -0.000002201 -0.001663489 17 6 -0.002536729 0.000000463 -0.001663093 18 1 -0.000048507 -0.000000098 0.000200132 19 1 -0.000251533 -0.000001465 -0.000175602 20 1 -0.000251661 0.000001291 -0.000175549 21 1 0.000126479 0.000000083 -0.000045188 22 8 -0.002187639 0.000012562 -0.001141811 23 8 -0.002185693 -0.000013775 -0.001142238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536729 RMS 0.000866404 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003860946 at pt 36 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18761 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364120 -1.420989 0.526032 2 6 0 0.695211 -0.733510 1.464157 3 6 0 0.693025 0.728518 1.466223 4 6 0 1.360432 1.420622 0.530432 5 1 0 1.343786 -2.508822 0.489014 6 1 0 0.110038 -1.231250 2.234250 7 1 0 0.105925 1.222350 2.237359 8 1 0 1.336822 2.508488 0.496400 9 6 0 2.204288 -0.769121 -0.532494 10 1 0 1.883330 -1.136105 -1.528569 11 1 0 3.249097 -1.128713 -0.410385 12 6 0 2.203604 0.774197 -0.529034 13 1 0 1.884852 1.145313 -1.524268 14 1 0 3.247787 1.134193 -0.402635 15 6 0 -2.412621 -0.000887 0.353242 16 6 0 -0.921849 0.673410 -1.247438 17 6 0 -0.921402 -0.672009 -1.248344 18 1 0 -3.486324 -0.001114 0.125859 19 1 0 -0.421919 1.451888 -1.779323 20 1 0 -0.420977 -1.449451 -1.781288 21 1 0 -2.135475 -0.001507 1.414972 22 8 0 -1.810377 -1.167325 -0.280899 23 8 0 -1.811214 1.166820 -0.279363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440227 1.462031 0.000000 4 C 2.841617 2.440214 1.341695 0.000000 5 H 1.088652 2.126802 3.443660 3.929698 0.000000 6 H 2.127611 1.087757 2.184131 3.391004 2.490014 7 H 3.391008 2.184145 1.087753 2.127604 4.302401 8 H 3.929684 3.443656 2.126811 1.088654 5.017320 9 C 1.500430 2.503037 2.919196 2.576214 2.193286 10 H 2.138252 3.245014 3.723228 3.324118 2.499220 11 H 2.124957 3.192558 3.674843 3.309275 2.518696 12 C 2.576187 2.919116 2.502996 1.500424 3.543152 13 H 3.325778 3.725037 3.246106 2.138365 4.206989 14 H 3.307504 3.672720 3.191240 2.124798 4.206164 15 C 4.038604 3.380753 3.378727 4.035842 4.518713 16 C 3.571744 3.456450 3.158292 2.987968 4.274923 17 C 2.988811 3.158304 3.454957 3.570703 3.394610 18 H 5.069812 4.451144 4.449258 5.067155 5.454397 19 H 4.093656 4.067444 3.507126 2.917657 4.893903 20 H 2.917380 3.505903 4.065818 4.093261 3.064462 21 H 3.879731 2.924215 2.921639 3.876368 4.387401 22 O 3.285257 3.084054 3.593560 4.172500 3.512994 23 O 4.174705 3.596287 3.083892 3.283218 4.904567 6 7 8 9 10 6 H 0.000000 7 H 2.453606 0.000000 8 H 4.302413 2.490019 0.000000 9 C 3.500616 4.005143 3.543140 0.000000 10 H 4.160819 4.785780 4.205024 1.108989 0.000000 11 H 4.105885 4.734720 4.208122 1.111685 1.765138 12 C 4.005069 3.500575 2.193306 1.543322 2.179656 13 H 4.787950 4.161772 2.498336 2.179613 2.281423 14 H 4.732225 4.104709 2.519670 2.174479 2.878146 15 C 3.378726 3.374801 4.513954 4.763461 4.825467 16 C 4.100569 3.674434 3.392650 3.516358 3.349986 17 C 3.674926 4.098063 4.273086 3.208086 2.856647 18 H 4.346535 4.342758 5.449600 5.779821 5.732235 19 H 4.857054 4.057713 3.064064 3.658474 3.474876 20 H 4.056369 4.854448 4.893158 2.985691 2.339205 21 H 2.688088 2.682913 4.381859 4.818236 5.109064 22 O 3.165131 3.965398 4.901087 4.042202 3.898862 23 O 3.969912 3.164236 3.508847 4.464997 4.529198 11 12 13 14 15 11 H 0.000000 12 C 2.174443 0.000000 13 H 2.876299 1.108972 0.000000 14 H 2.262920 1.111707 1.765156 0.000000 15 C 5.823244 4.763266 4.827742 5.822369 0.000000 16 C 4.620076 3.208538 2.859527 4.279238 2.288942 17 C 4.278296 3.517753 3.354677 4.621659 2.288934 18 H 6.850178 5.779730 5.734696 6.849561 1.097516 19 H 4.691466 2.985943 2.340990 3.932295 3.259031 20 H 3.930864 3.660761 3.480762 4.694223 3.259019 21 H 5.796218 4.817518 5.110514 5.794223 1.097306 22 O 5.061278 4.465772 4.533097 5.558491 1.457879 23 O 5.558182 4.041689 3.900147 5.060607 1.457883 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 2.986211 2.986194 0.000000 19 H 1.067174 2.245520 3.889924 0.000000 20 H 2.245530 1.067179 3.889890 2.901340 0.000000 21 H 3.002803 3.002798 1.867245 3.905400 3.905397 22 O 2.260969 1.404123 2.081898 3.321651 2.064266 23 O 1.404134 2.260970 2.081891 2.064287 3.321658 21 22 23 21 H 0.000000 22 O 2.083458 0.000000 23 O 2.083483 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8021091 0.9231342 0.8753482 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0756769418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522976450216E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.76D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.33D-08 Max=7.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001856776 -0.000018468 0.001080211 2 6 0.001216632 -0.000003535 0.000584781 3 6 0.001218520 0.000004038 0.000585748 4 6 0.001859994 0.000019514 0.001082901 5 1 0.000219809 0.000004927 0.000137701 6 1 0.000100084 0.000000979 0.000048149 7 1 0.000100355 -0.000000919 0.000048300 8 1 0.000220297 -0.000004825 0.000138164 9 6 0.001204697 -0.000001781 0.000587684 10 1 0.000021995 0.000008568 0.000079664 11 1 0.000098321 -0.000002914 -0.000030581 12 6 0.001207355 0.000003114 0.000588230 13 1 0.000022304 -0.000008487 0.000079468 14 1 0.000098840 0.000003089 -0.000030481 15 6 -0.000445540 -0.000000314 0.000246239 16 6 -0.002272176 -0.000001927 -0.001461708 17 6 -0.002272735 0.000000265 -0.001461443 18 1 -0.000039869 -0.000000081 0.000181872 19 1 -0.000225666 -0.000001536 -0.000154845 20 1 -0.000225799 0.000001371 -0.000154811 21 1 0.000113346 0.000000069 -0.000049182 22 8 -0.002039767 0.000012756 -0.001062938 23 8 -0.002037770 -0.000013902 -0.001063122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272735 RMS 0.000783209 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004063769 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44545 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374981 -1.421065 0.532278 2 6 0 0.702667 -0.733510 1.467794 3 6 0 0.700491 0.728521 1.469866 4 6 0 1.371312 1.420704 0.536694 5 1 0 1.358757 -2.509075 0.498248 6 1 0 0.117464 -1.231186 2.237909 7 1 0 0.113367 1.222291 2.241027 8 1 0 1.351824 2.508752 0.505665 9 6 0 2.211516 -0.769100 -0.528943 10 1 0 1.885154 -1.135664 -1.523520 11 1 0 3.256696 -1.129054 -0.412043 12 6 0 2.210849 0.774184 -0.525479 13 1 0 1.886705 1.144882 -1.519230 14 1 0 3.255423 1.134543 -0.404279 15 6 0 -2.415340 -0.000889 0.354627 16 6 0 -0.935300 0.673397 -1.256069 17 6 0 -0.934857 -0.672007 -1.256974 18 1 0 -3.491277 -0.001120 0.138356 19 1 0 -0.437628 1.451813 -1.790140 20 1 0 -0.436696 -1.449388 -1.792103 21 1 0 -2.127057 -0.001503 1.413475 22 8 0 -1.819579 -1.167323 -0.285724 23 8 0 -1.820406 1.166813 -0.284188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440231 1.462033 0.000000 4 C 2.841774 2.440219 1.341614 0.000000 5 H 1.088663 2.126760 3.443746 3.929987 0.000000 6 H 2.127576 1.087759 2.184092 3.390986 2.490027 7 H 3.390991 2.184106 1.087755 2.127567 4.302484 8 H 3.929975 3.443742 2.126768 1.088665 5.017837 9 C 1.500346 2.502969 2.919127 2.576192 2.193132 10 H 2.137296 3.241598 3.720076 3.323180 2.500179 11 H 2.125527 3.195827 3.677819 3.309991 2.516994 12 C 2.576168 2.919057 2.502932 1.500341 3.543143 13 H 3.324850 3.721909 3.242707 2.137412 4.207177 14 H 3.308222 3.675710 3.194519 2.125369 4.205692 15 C 4.051542 3.390846 3.388834 4.048803 4.533810 16 C 3.594768 3.475882 3.179556 3.015448 4.297494 17 C 3.016266 3.179564 3.474406 3.593758 3.422906 18 H 5.084475 4.460153 4.458275 5.081833 5.471946 19 H 4.114925 4.085344 3.527903 2.947437 4.914504 20 H 2.947156 3.526693 4.083739 4.114562 3.097143 21 H 3.880197 2.923374 2.920811 3.876854 4.390496 22 O 3.307374 3.102377 3.609303 4.189993 3.537899 23 O 4.192163 3.612003 3.102213 3.305355 4.922544 6 7 8 9 10 6 H 0.000000 7 H 2.453482 0.000000 8 H 4.302493 2.490028 0.000000 9 C 3.500578 4.005072 3.543134 0.000000 10 H 4.157186 4.782362 4.205211 1.109082 0.000000 11 H 4.109435 4.737945 4.207655 1.111591 1.765376 12 C 4.005007 3.500541 2.193150 1.543288 2.179376 13 H 4.784558 4.158154 2.499287 2.179334 2.280550 14 H 4.735464 4.108267 2.517963 2.174659 2.878224 15 C 3.387547 3.383642 4.529088 4.772697 4.827980 16 C 4.116264 3.691974 3.420990 3.537225 3.361427 17 C 3.692461 4.113776 4.295700 3.230962 2.870276 18 H 4.352493 4.348726 5.467175 5.792834 5.740647 19 H 4.871528 4.075117 3.096769 3.679815 3.487325 20 H 4.073783 4.868940 4.913799 3.011875 2.358293 21 H 2.688807 2.683657 4.384987 4.815122 5.100008 22 O 3.181971 3.978820 4.919108 4.058012 3.906172 23 O 3.983304 3.181080 3.533796 4.479292 4.535252 11 12 13 14 15 11 H 0.000000 12 C 2.174622 0.000000 13 H 2.876373 1.109065 0.000000 14 H 2.263611 1.111613 1.765393 0.000000 15 C 5.833741 4.772520 4.830292 5.832898 0.000000 16 C 4.640479 3.231435 2.873197 4.301204 2.289001 17 C 4.300223 3.538646 3.366166 4.642107 2.288993 18 H 6.863695 5.792755 5.743135 6.863100 1.097458 19 H 4.712543 3.012139 2.360111 3.957259 3.259097 20 H 3.955796 3.682133 3.493263 4.715347 3.259085 21 H 5.795574 4.814422 5.101493 5.793610 1.097390 22 O 5.077990 4.480098 4.539203 5.573893 1.457926 23 O 5.573537 4.057511 3.907490 5.077352 1.457931 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 2.988715 2.988699 0.000000 19 H 1.067164 2.245465 3.892927 0.000000 20 H 2.245475 1.067168 3.892893 2.901202 0.000000 21 H 3.000374 3.000369 1.867358 3.902491 3.902489 22 O 2.260923 1.404064 2.081934 3.321585 2.064244 23 O 1.404074 2.260923 2.081928 2.064264 3.321592 21 22 23 21 H 0.000000 22 O 2.083496 0.000000 23 O 2.083521 2.334137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980854 0.9150715 0.8690152 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5445640123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527660368577E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.14D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001619962 -0.000012019 0.000921709 2 6 0.001166477 -0.000001383 0.000570789 3 6 0.001167881 0.000001993 0.000571501 4 6 0.001622706 0.000012998 0.000923953 5 1 0.000183340 0.000003621 0.000112261 6 1 0.000098588 0.000000921 0.000048910 7 1 0.000098763 -0.000000856 0.000049003 8 1 0.000183743 -0.000003531 0.000112632 9 6 0.001110167 -0.000001064 0.000539821 10 1 0.000031393 0.000006706 0.000068964 11 1 0.000090804 -0.000002476 -0.000016630 12 6 0.001112970 0.000002232 0.000540806 13 1 0.000031818 -0.000006538 0.000068828 14 1 0.000091307 0.000002540 -0.000016380 15 6 -0.000425018 -0.000000296 0.000197170 16 6 -0.002036281 -0.000001715 -0.001286742 17 6 -0.002036889 0.000000126 -0.001286581 18 1 -0.000032628 -0.000000063 0.000162742 19 1 -0.000202219 -0.000001553 -0.000136455 20 1 -0.000202361 0.000001395 -0.000136441 21 1 0.000099221 0.000000054 -0.000051780 22 8 -0.001887889 0.000013095 -0.000979045 23 8 -0.001885853 -0.000014187 -0.000979036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036889 RMS 0.000707740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004352493 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.70329 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385522 -1.421114 0.538219 2 6 0 0.710574 -0.733506 1.471699 3 6 0 0.708407 0.728522 1.473775 4 6 0 1.381871 1.420759 0.542648 5 1 0 1.372667 -2.509254 0.506636 6 1 0 0.125528 -1.231116 2.241978 7 1 0 0.121442 1.222227 2.245101 8 1 0 1.365763 2.508941 0.514082 9 6 0 2.218900 -0.769081 -0.525334 10 1 0 1.887836 -1.135269 -1.518586 11 1 0 3.264376 -1.129360 -0.412926 12 6 0 2.218254 0.774173 -0.521862 13 1 0 1.889429 1.144504 -1.514303 14 1 0 3.263142 1.134849 -0.405133 15 6 0 -2.418233 -0.000891 0.355832 16 6 0 -0.948694 0.673387 -1.264520 17 6 0 -0.948255 -0.672008 -1.265424 18 1 0 -3.496279 -0.001125 0.150664 19 1 0 -0.453264 1.451736 -1.800753 20 1 0 -0.452344 -1.449325 -1.802716 21 1 0 -2.118860 -0.001500 1.411688 22 8 0 -1.829003 -1.167320 -0.290646 23 8 0 -1.829820 1.166804 -0.289109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440222 1.462031 0.000000 4 C 2.841879 2.440212 1.341546 0.000000 5 H 1.088674 2.126733 3.443804 3.930189 0.000000 6 H 2.127552 1.087761 2.184047 3.390953 2.490060 7 H 3.390958 2.184060 1.087757 2.127544 4.302531 8 H 3.930179 3.443802 2.126740 1.088676 5.018205 9 C 1.500270 2.502890 2.919049 2.576161 2.193006 10 H 2.136463 3.238699 3.717392 3.322344 2.500952 11 H 2.126003 3.198502 3.680264 3.310597 2.515604 12 C 2.576140 2.918986 2.502857 1.500264 3.543122 13 H 3.324028 3.719252 3.239825 2.136581 4.207278 14 H 3.308824 3.678159 3.197198 2.125845 4.205318 15 C 4.064338 3.401664 3.399663 4.061622 4.548136 16 C 3.617370 3.495628 3.201138 3.042360 4.319133 17 C 3.043157 3.201147 3.494170 3.616391 3.449978 18 H 5.098877 4.469802 4.467929 5.096249 5.488539 19 H 4.135842 4.103504 3.548951 2.976610 4.934320 20 H 2.976327 3.547756 4.101921 4.135512 3.128454 21 H 3.880586 2.923206 2.920655 3.877263 4.393029 22 O 3.329354 3.121459 3.625720 4.207403 3.561901 23 O 4.209538 3.628392 3.121289 3.327351 4.939892 6 7 8 9 10 6 H 0.000000 7 H 2.453349 0.000000 8 H 4.302539 2.490059 0.000000 9 C 3.500528 4.004991 3.543115 0.000000 10 H 4.154126 4.779464 4.205303 1.109165 0.000000 11 H 4.112327 4.740580 4.207293 1.111510 1.765611 12 C 4.004934 3.500494 2.193022 1.543258 2.179129 13 H 4.781691 4.155110 2.500052 2.179087 2.279778 14 H 4.738102 4.111162 2.516572 2.174819 2.878312 15 C 3.397310 3.393420 4.543448 4.782214 4.831406 16 C 4.132386 3.709967 3.448100 3.558197 3.373676 17 C 3.710455 4.129911 4.317378 3.253925 2.884808 18 H 4.359352 4.355590 5.483790 5.806032 5.749902 19 H 4.886345 4.092908 3.128098 3.701241 3.500424 20 H 4.091589 4.883774 4.933653 3.038089 2.378193 21 H 2.690467 2.685338 4.387552 4.812214 5.091714 22 O 3.199756 3.993016 4.936498 4.074211 3.914557 23 O 3.997475 3.198861 3.557835 4.493950 4.542260 11 12 13 14 15 11 H 0.000000 12 C 2.174782 0.000000 13 H 2.876451 1.109148 0.000000 14 H 2.264223 1.111532 1.765626 0.000000 15 C 5.844354 4.782058 4.833765 5.843542 0.000000 16 C 4.661015 3.254421 2.887782 4.323315 2.289047 17 C 4.322289 3.559649 3.378477 4.662692 2.289040 18 H 6.877282 5.805968 5.752429 6.876709 1.097396 19 H 4.733811 3.038365 2.380054 3.982442 3.259154 20 H 3.980942 3.703595 3.506428 4.736668 3.259143 21 H 5.794870 4.811532 5.093244 5.792933 1.097477 22 O 5.094988 4.494790 4.546274 5.589546 1.457971 23 O 5.589144 4.073725 3.915918 5.094383 1.457975 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.991305 2.991290 0.000000 19 H 1.067157 2.245413 3.895995 0.000000 20 H 2.245423 1.067161 3.895962 2.901062 0.000000 21 H 2.997808 2.997804 1.867475 3.899472 3.899470 22 O 2.260880 1.404010 2.081964 3.321526 2.064237 23 O 1.404019 2.260880 2.081958 2.064257 3.321533 21 22 23 21 H 0.000000 22 O 2.083529 0.000000 23 O 2.083552 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941736 0.9070140 0.8626375 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0126699717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531875738495E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.62D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.96D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.55D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001417944 -0.000007867 0.000789962 2 6 0.001106434 0.000000015 0.000549440 3 6 0.001107399 0.000000667 0.000549905 4 6 0.001420231 0.000008786 0.000791804 5 1 0.000153715 0.000002519 0.000091889 6 1 0.000095463 0.000000863 0.000048447 7 1 0.000095554 -0.000000796 0.000048487 8 1 0.000154033 -0.000002434 0.000092177 9 6 0.001017549 -0.000000553 0.000492343 10 1 0.000037085 0.000005240 0.000059730 11 1 0.000083449 -0.000002092 -0.000006788 12 6 0.001020547 0.000001585 0.000493729 13 1 0.000037626 -0.000004996 0.000059636 14 1 0.000083951 0.000002064 -0.000006395 15 6 -0.000408065 -0.000000280 0.000150583 16 6 -0.001825077 -0.000001550 -0.001134513 17 6 -0.001825744 0.000000028 -0.001134457 18 1 -0.000026833 -0.000000051 0.000143380 19 1 -0.000181092 -0.000001535 -0.000120250 20 1 -0.000181241 0.000001386 -0.000120250 21 1 0.000084752 0.000000042 -0.000052932 22 8 -0.001734873 0.000013331 -0.000893048 23 8 -0.001732809 -0.000014371 -0.000892880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825744 RMS 0.000638941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004674454 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.96114 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395793 -1.421144 0.543897 2 6 0 0.718876 -0.733500 1.475841 3 6 0 0.716714 0.728521 1.477920 4 6 0 1.392158 1.420797 0.548339 5 1 0 1.385677 -2.509380 0.514304 6 1 0 0.134147 -1.231043 2.246405 7 1 0 0.130065 1.222160 2.249530 8 1 0 1.378797 2.509078 0.521773 9 6 0 2.226407 -0.769064 -0.521690 10 1 0 1.891230 -1.134916 -1.513768 11 1 0 3.272120 -1.129634 -0.413174 12 6 0 2.225784 0.774163 -0.518206 13 1 0 1.892881 1.144176 -1.509487 14 1 0 3.270929 1.135116 -0.405338 15 6 0 -2.421329 -0.000893 0.356826 16 6 0 -0.962035 0.673378 -1.272808 17 6 0 -0.961602 -0.672010 -1.273712 18 1 0 -3.501337 -0.001130 0.162611 19 1 0 -0.468824 1.451658 -1.811173 20 1 0 -0.467917 -1.449261 -1.813138 21 1 0 -2.111055 -0.001498 1.409620 22 8 0 -1.838593 -1.167314 -0.295619 23 8 0 -1.839398 1.166793 -0.294081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440206 1.462024 0.000000 4 C 2.841946 2.440197 1.341488 0.000000 5 H 1.088685 2.126717 3.443845 3.930329 0.000000 6 H 2.127539 1.087762 2.183997 3.390910 2.490110 7 H 3.390915 2.184009 1.087758 2.127530 4.302552 8 H 3.930321 3.443843 2.126724 1.088687 5.018468 9 C 1.500201 2.502807 2.918968 2.576126 2.192899 10 H 2.135737 3.236250 3.715115 3.321600 2.501562 11 H 2.126398 3.200681 3.682266 3.311112 2.514475 12 C 2.576106 2.918912 2.502777 1.500195 3.543094 13 H 3.323304 3.717007 3.237397 2.135858 4.207310 14 H 3.309327 3.680154 3.199374 2.126240 4.205028 15 C 4.077073 3.413179 3.411189 4.074378 4.561863 16 C 3.639615 3.515657 3.223003 3.068784 4.339985 17 C 3.069563 3.223016 3.514216 3.638667 3.476010 18 H 5.113091 4.480082 4.478212 5.110475 5.504354 19 H 4.156458 4.121894 3.570232 3.005245 4.953467 20 H 3.004966 3.569058 4.120333 4.156162 3.158583 21 H 3.881089 2.923820 2.921279 3.877786 4.395247 22 O 3.351189 3.141165 3.642695 4.224728 3.585113 23 O 4.226829 3.645340 3.140983 3.349200 4.956696 6 7 8 9 10 6 H 0.000000 7 H 2.453208 0.000000 8 H 4.302559 2.490107 0.000000 9 C 3.500475 4.004907 3.543088 0.000000 10 H 4.151564 4.777020 4.205318 1.109239 0.000000 11 H 4.114672 4.742725 4.207020 1.111442 1.765841 12 C 4.004856 3.500443 2.192914 1.543232 2.178911 13 H 4.779282 4.152566 2.500651 2.178869 2.279097 14 H 4.740237 4.113505 2.515446 2.174963 2.878407 15 C 3.407966 3.404086 4.557205 4.792006 4.835627 16 C 4.148891 3.728366 3.474163 3.579243 3.386607 17 C 3.728861 4.146426 4.338266 3.276943 2.900096 18 H 4.367107 4.363342 5.499623 5.819367 5.759817 19 H 4.901469 4.111039 3.158239 3.722720 3.514067 20 H 4.109743 4.898912 4.952838 3.064292 2.398751 21 H 2.693125 2.688012 4.389799 4.809645 5.084203 22 O 3.218330 4.007865 4.953341 4.090713 3.923839 23 O 4.012301 3.217422 3.581079 4.508893 4.550064 11 12 13 14 15 11 H 0.000000 12 C 2.174924 0.000000 13 H 2.876529 1.109221 0.000000 14 H 2.264764 1.111464 1.765855 0.000000 15 C 5.855110 4.791873 4.838048 5.854332 0.000000 16 C 4.681655 3.277465 2.903139 4.345537 2.289079 17 C 4.344462 3.580731 3.391488 4.683385 2.289072 18 H 6.890920 5.819322 5.762397 6.890370 1.097332 19 H 4.755222 3.064584 2.400668 4.007782 3.259202 20 H 4.006238 3.725116 3.520154 4.758137 3.259191 21 H 5.794294 4.808985 5.085790 5.792384 1.097563 22 O 5.112204 4.509772 4.554158 5.605393 1.458013 23 O 5.604942 4.090244 3.925255 5.111636 1.458017 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.993901 2.993887 0.000000 19 H 1.067153 2.245364 3.899045 0.000000 20 H 2.245374 1.067157 3.899013 2.900920 0.000000 21 H 2.995183 2.995179 1.867596 3.896421 3.896420 22 O 2.260840 1.403961 2.081989 3.321473 2.064245 23 O 1.403969 2.260840 2.081983 2.064265 3.321480 21 22 23 21 H 0.000000 22 O 2.083555 0.000000 23 O 2.083578 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903684 0.8989766 0.8562284 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4806694680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535668031380E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.56D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.80D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245741 -0.000005213 0.000680845 2 6 0.001039111 0.000000841 0.000522013 3 6 0.001039667 -0.000000120 0.000522234 4 6 0.001247590 0.000006081 0.000682316 5 1 0.000129842 0.000001692 0.000075783 6 1 0.000091078 0.000000805 0.000046982 7 1 0.000091085 -0.000000736 0.000046969 8 1 0.000130077 -0.000001610 0.000075995 9 6 0.000927634 -0.000000226 0.000445954 10 1 0.000039809 0.000004114 0.000051847 11 1 0.000076252 -0.000001761 -0.000000272 12 6 0.000930863 0.000001146 0.000447703 13 1 0.000040469 -0.000003802 0.000051783 14 1 0.000076766 0.000001652 0.000000260 15 6 -0.000393348 -0.000000265 0.000107646 16 6 -0.001635495 -0.000001393 -0.001001522 17 6 -0.001636208 -0.000000064 -0.001001549 18 1 -0.000022411 -0.000000037 0.000124385 19 1 -0.000162111 -0.000001496 -0.000105988 20 1 -0.000162268 0.000001355 -0.000106004 21 1 0.000070533 0.000000029 -0.000052713 22 8 -0.001583379 0.000013315 -0.000807482 23 8 -0.001581297 -0.000014309 -0.000807186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636208 RMS 0.000575983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004979432 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21900 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405849 -1.421161 0.549362 2 6 0 0.727515 -0.733493 1.480186 3 6 0 0.725356 0.728520 1.482266 4 6 0 1.402228 1.420821 0.553814 5 1 0 1.397957 -2.509469 0.521381 6 1 0 0.143238 -1.230966 2.251138 7 1 0 0.139154 1.222090 2.254259 8 1 0 1.391097 2.509176 0.528868 9 6 0 2.234003 -0.769049 -0.518030 10 1 0 1.895186 -1.134597 -1.509057 11 1 0 3.279913 -1.129882 -0.412933 12 6 0 2.233409 0.774155 -0.514530 13 1 0 1.896914 1.143892 -1.504775 14 1 0 3.278768 1.135347 -0.405035 15 6 0 -2.424655 -0.000895 0.357582 16 6 0 -0.975333 0.673370 -1.280954 17 6 0 -0.974906 -0.672014 -1.281859 18 1 0 -3.506464 -0.001134 0.174045 19 1 0 -0.484314 1.451580 -1.821418 20 1 0 -0.483424 -1.449197 -1.823386 21 1 0 -2.103790 -0.001497 1.407285 22 8 0 -1.848298 -1.167305 -0.300608 23 8 0 -1.849089 1.166778 -0.299067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440186 1.462015 0.000000 4 C 2.841988 2.440178 1.341439 0.000000 5 H 1.088696 2.126709 3.443873 3.930426 0.000000 6 H 2.127534 1.087762 2.183943 3.390861 2.490170 7 H 3.390865 2.183955 1.087758 2.127525 4.302555 8 H 3.930419 3.443871 2.126715 1.088698 5.018656 9 C 1.500139 2.502726 2.918888 2.576088 2.192809 10 H 2.135102 3.234180 3.713182 3.320935 2.502037 11 H 2.126728 3.202461 3.683910 3.311554 2.513555 12 C 2.576070 2.918838 2.502699 1.500133 3.543061 13 H 3.322668 3.715112 3.235351 2.135227 4.207293 14 H 3.309748 3.681781 3.201144 2.126568 4.204804 15 C 4.089828 3.425364 3.423380 4.087153 4.575165 16 C 3.661576 3.535937 3.245115 3.094811 4.360204 17 C 3.095575 3.245136 3.534511 3.660658 3.501199 18 H 5.127198 4.490984 4.489113 5.124591 5.519578 19 H 4.176835 4.140491 3.591719 3.033433 4.972078 20 H 3.033161 3.590570 4.138953 4.176574 3.187743 21 H 3.881886 2.925307 2.922775 3.878603 4.397384 22 O 3.372886 3.161366 3.660121 4.241975 3.607664 23 O 4.244040 3.662739 3.161168 3.370906 4.973051 6 7 8 9 10 6 H 0.000000 7 H 2.453061 0.000000 8 H 4.302561 2.490166 0.000000 9 C 3.500422 4.004823 3.543056 0.000000 10 H 4.149419 4.774952 4.205274 1.109305 0.000000 11 H 4.116578 4.744476 4.206823 1.111384 1.766063 12 C 4.004778 3.500392 2.192822 1.543208 2.178719 13 H 4.777259 4.150442 2.501111 2.178677 2.278494 14 H 4.741965 4.115403 2.514534 2.175092 2.878509 15 C 3.419460 3.415581 4.570532 4.802067 4.840521 16 C 4.165738 3.747119 3.499376 3.600341 3.400096 17 C 3.747631 4.163278 4.358518 3.299991 2.915995 18 H 4.375743 4.371967 5.514858 5.832805 5.770216 19 H 4.916867 4.129470 3.187401 3.744230 3.528158 20 H 4.128205 4.914322 4.971484 3.090463 2.419826 21 H 2.696816 2.691714 4.391962 4.807537 5.077477 22 O 3.237542 4.023247 4.969731 4.107439 3.933839 23 O 4.027665 3.236610 3.603654 4.524047 4.558508 11 12 13 14 15 11 H 0.000000 12 C 2.175052 0.000000 13 H 2.876605 1.109287 0.000000 14 H 2.265243 1.111406 1.766076 0.000000 15 C 5.866038 4.801963 4.843023 5.865294 0.000000 16 C 4.702371 3.300544 2.919124 4.367841 2.289098 17 C 4.366710 3.601872 3.405077 4.704159 2.289091 18 H 6.904602 5.832782 5.772868 6.904078 1.097267 19 H 4.776733 3.090773 2.421813 4.033229 3.259241 20 H 4.031630 3.746676 3.534350 4.779715 3.259230 21 H 5.794022 4.806902 5.079137 5.792136 1.097648 22 O 5.129577 4.524971 4.562703 5.621380 1.458051 23 O 5.620878 4.106990 3.935326 5.129048 1.458055 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.996431 2.996418 0.000000 19 H 1.067151 2.245319 3.902004 0.000000 20 H 2.245328 1.067155 3.901972 2.900778 0.000000 21 H 2.992572 2.992568 1.867719 3.893412 3.893412 22 O 2.260803 1.403916 2.082010 3.321426 2.064266 23 O 1.403924 2.260803 2.082005 2.064285 3.321432 21 22 23 21 H 0.000000 22 O 2.083575 0.000000 23 O 2.083597 2.334083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866650 0.8909706 0.8497985 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9490867822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539076393296E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.64D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098490 -0.000003510 0.000590337 2 6 0.000967035 0.000001258 0.000490044 3 6 0.000967202 -0.000000518 0.000490024 4 6 0.001099911 0.000004335 0.000591459 5 1 0.000110652 0.000001123 0.000063140 6 1 0.000085778 0.000000746 0.000044752 7 1 0.000085708 -0.000000676 0.000044688 8 1 0.000110809 -0.000001043 0.000063281 9 6 0.000841214 -0.000000052 0.000401303 10 1 0.000040281 0.000003267 0.000045153 11 1 0.000069258 -0.000001480 0.000003682 12 6 0.000844712 0.000000878 0.000403401 13 1 0.000041062 -0.000002892 0.000045105 14 1 0.000069795 0.000001301 0.000004350 15 6 -0.000379614 -0.000000249 0.000069292 16 6 -0.001464809 -0.000001247 -0.000884788 17 6 -0.001465580 -0.000000147 -0.000884903 18 1 -0.000019189 -0.000000024 0.000106280 19 1 -0.000145074 -0.000001443 -0.000093430 20 1 -0.000145236 0.000001310 -0.000093457 21 1 0.000057061 0.000000017 -0.000051288 22 8 -0.001435780 0.000012985 -0.000724413 23 8 -0.001433686 -0.000013939 -0.000724013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465580 RMS 0.000518230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005233262 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.47686 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415744 -1.421170 0.554659 2 6 0 0.736440 -0.733484 1.484702 3 6 0 0.734280 0.728518 1.486780 4 6 0 1.412135 1.420837 0.559120 5 1 0 1.409673 -2.509533 0.527994 6 1 0 0.152726 -1.230886 2.256125 7 1 0 0.148629 1.222017 2.259236 8 1 0 1.402826 2.509250 0.535493 9 6 0 2.241661 -0.769034 -0.514372 10 1 0 1.899567 -1.134307 -1.504442 11 1 0 3.287737 -1.130109 -0.412334 12 6 0 2.241103 0.774149 -0.510851 13 1 0 1.901395 1.143646 -1.500155 14 1 0 3.286647 1.135547 -0.404351 15 6 0 -2.428235 -0.000898 0.358084 16 6 0 -0.988596 0.673362 -1.288977 17 6 0 -0.988176 -0.672019 -1.289883 18 1 0 -3.511676 -0.001136 0.184847 19 1 0 -0.499749 1.451502 -1.831509 20 1 0 -0.498878 -1.449135 -1.833482 21 1 0 -2.097184 -0.001497 1.404705 22 8 0 -1.858073 -1.167294 -0.305582 23 8 0 -1.858849 1.166760 -0.304037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440164 1.462004 0.000000 4 C 2.842013 2.440156 1.341397 0.000000 5 H 1.088706 2.126707 3.443893 3.930494 0.000000 6 H 2.127536 1.087761 2.183886 3.390807 2.490239 7 H 3.390811 2.183897 1.087758 2.127527 4.302545 8 H 3.930487 3.443891 2.126713 1.088709 5.018793 9 C 1.500083 2.502649 2.918813 2.576051 2.192730 10 H 2.134543 3.232415 3.711526 3.320338 2.502406 11 H 2.127005 3.203932 3.685278 3.311939 2.512798 12 C 2.576034 2.918767 2.502624 1.500077 3.543027 13 H 3.322107 3.713503 3.233616 2.134672 4.207243 14 H 3.310103 3.683118 3.202597 2.126844 4.204629 15 C 4.102680 3.438185 3.436205 4.100022 4.588208 16 C 3.683328 3.556439 3.267441 3.120527 4.379942 17 C 3.121280 3.267476 3.555027 3.682439 3.525735 18 H 5.141277 4.502493 4.500619 5.138677 5.534391 19 H 4.197041 4.159277 3.613389 3.061266 4.990285 20 H 3.061009 3.612272 4.157763 4.196815 3.216143 21 H 3.883131 2.927734 2.925209 3.879866 4.399649 22 O 3.394457 3.181949 3.677901 4.259154 3.629685 23 O 4.261185 3.680494 3.181730 3.392482 4.989052 6 7 8 9 10 6 H 0.000000 7 H 2.452909 0.000000 8 H 4.302550 2.490234 0.000000 9 C 3.500373 4.004744 3.543022 0.000000 10 H 4.147608 4.773188 4.205187 1.109366 0.000000 11 H 4.118146 4.745923 4.206685 1.111334 1.766277 12 C 4.004702 3.500345 2.192742 1.543187 2.178549 13 H 4.775551 4.148657 2.501461 2.178507 2.277958 14 H 4.743374 4.116956 2.513792 2.175208 2.878616 15 C 3.431733 3.427846 4.583594 4.812394 4.845976 16 C 4.182885 3.766180 3.523928 3.621475 3.414027 17 C 3.766718 4.180424 4.378283 3.323053 2.932372 18 H 4.385239 4.381441 5.529677 5.846321 5.780945 19 H 4.932513 4.148163 3.215793 3.765761 3.542612 20 H 4.146939 4.929976 4.989722 3.116591 2.441294 21 H 2.701556 2.696458 4.394251 4.805991 5.071530 22 O 3.257253 4.039053 4.985764 4.124321 3.944389 23 O 4.043461 3.256285 3.625688 4.539353 4.567447 11 12 13 14 15 11 H 0.000000 12 C 2.175166 0.000000 13 H 2.876676 1.109348 0.000000 14 H 2.265671 1.111356 1.766289 0.000000 15 C 5.877159 4.812324 4.848580 5.876452 0.000000 16 C 4.723139 3.323641 2.935611 4.390203 2.289104 17 C 4.389006 3.623057 3.419134 4.724995 2.289097 18 H 6.918326 5.846327 5.783693 6.917832 1.097204 19 H 4.798315 3.116924 2.443371 4.058744 3.259270 20 H 4.057079 3.768267 3.548933 4.801374 3.259259 21 H 5.794202 4.805384 5.073282 5.792338 1.097730 22 O 5.147052 4.540328 4.571766 5.637462 1.458087 23 O 5.636904 4.123896 3.945968 5.146568 1.458091 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.998840 2.998827 0.000000 19 H 1.067152 2.245276 3.904812 0.000000 20 H 2.245285 1.067156 3.904780 2.900637 0.000000 21 H 2.990037 2.990034 1.867845 3.890512 3.890513 22 O 2.260768 1.403875 2.082030 3.321384 2.064297 23 O 1.403883 2.260768 2.082025 2.064316 3.321390 21 22 23 21 H 0.000000 22 O 2.083588 0.000000 23 O 2.083610 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830591 0.8830049 0.8433566 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4183261514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542135080984E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.50D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.48D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971700 -0.000002411 0.000514748 2 6 0.000892524 0.000001408 0.000455109 3 6 0.000892315 -0.000000664 0.000454846 4 6 0.000972699 0.000003197 0.000515536 5 1 0.000095164 0.000000760 0.000053213 6 1 0.000079884 0.000000686 0.000041986 7 1 0.000079739 -0.000000615 0.000041873 8 1 0.000095241 -0.000000679 0.000053288 9 6 0.000759000 0.000000009 0.000358960 10 1 0.000039152 0.000002641 0.000039463 11 1 0.000062531 -0.000001243 0.000005768 12 6 0.000762804 0.000000734 0.000361394 13 1 0.000040063 -0.000002206 0.000039424 14 1 0.000063102 0.000001002 0.000006574 15 6 -0.000365766 -0.000000234 0.000036164 16 6 -0.001310689 -0.000001102 -0.000781835 17 6 -0.001311495 -0.000000230 -0.000782014 18 1 -0.000016934 -0.000000012 0.000089488 19 1 -0.000129764 -0.000001389 -0.000082344 20 1 -0.000129936 0.000001262 -0.000082383 21 1 0.000044723 0.000000005 -0.000048887 22 8 -0.001294085 0.000012353 -0.000645430 23 8 -0.001291973 -0.000013269 -0.000644941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311495 RMS 0.000465197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005419237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73473 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425527 -1.421172 0.559830 2 6 0 0.745603 -0.733474 1.489359 3 6 0 0.743439 0.728516 1.491433 4 6 0 1.421927 1.420847 0.564297 5 1 0 1.420970 -2.509578 0.534255 6 1 0 0.162542 -1.230804 2.261320 7 1 0 0.158422 1.221944 2.264413 8 1 0 1.414127 2.509305 0.541760 9 6 0 2.249360 -0.769021 -0.510729 10 1 0 1.904253 -1.134039 -1.499910 11 1 0 3.295581 -1.130321 -0.411494 12 6 0 2.248845 0.774144 -0.507180 13 1 0 1.906211 1.143434 -1.495615 14 1 0 3.294554 1.135720 -0.403399 15 6 0 -2.432083 -0.000900 0.358323 16 6 0 -1.001834 0.673356 -1.296893 17 6 0 -1.001424 -0.672026 -1.297802 18 1 0 -3.516992 -0.001138 0.194931 19 1 0 -0.515144 1.451425 -1.841469 20 1 0 -0.514295 -1.449075 -1.843448 21 1 0 -2.091325 -0.001498 1.401906 22 8 0 -1.867882 -1.167282 -0.310516 23 8 0 -1.868641 1.166741 -0.308967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440140 1.461993 0.000000 4 C 2.842025 2.440134 1.341361 0.000000 5 H 1.088717 2.126709 3.443906 3.930541 0.000000 6 H 2.127544 1.087760 2.183827 3.390751 2.490313 7 H 3.390755 2.183838 1.087757 2.127534 4.302526 8 H 3.930535 3.443905 2.126714 1.088719 5.018894 9 C 1.500033 2.502579 2.918744 2.576014 2.192661 10 H 2.134046 3.230890 3.710086 3.319795 2.502698 11 H 2.127244 3.205170 3.686439 3.312281 2.512162 12 C 2.575999 2.918701 2.502555 1.500027 3.542993 13 H 3.321613 3.712123 3.232127 2.134181 4.207176 14 H 3.310403 3.684232 3.203808 2.127079 4.204487 15 C 4.115693 3.451607 3.449627 4.113050 4.601134 16 C 3.704936 3.577137 3.289952 3.146012 4.399335 17 C 3.146761 3.290006 3.575737 3.704074 3.549791 18 H 5.155399 4.514596 4.512714 5.152804 5.548953 19 H 4.217138 4.178238 3.635225 3.088833 5.008208 20 H 3.088598 3.634148 4.176748 4.216948 3.243978 21 H 3.884948 2.931143 2.928622 3.881700 4.402216 22 O 3.415920 3.202818 3.695953 4.276278 3.651293 23 O 4.278276 3.698522 3.202569 3.413942 5.004786 6 7 8 9 10 6 H 0.000000 7 H 2.452753 0.000000 8 H 4.302531 2.490308 0.000000 9 C 3.500330 4.004669 3.542988 0.000000 10 H 4.146056 4.771657 4.205068 1.109422 0.000000 11 H 4.119462 4.747146 4.206595 1.111289 1.766482 12 C 4.004631 3.500303 2.192672 1.543169 2.178398 13 H 4.774091 4.147136 2.501728 2.178356 2.277478 14 H 4.744540 4.118249 2.513178 2.175313 2.878729 15 C 3.444726 3.440819 4.596532 4.822983 4.851891 16 C 4.200295 3.785505 3.547989 3.642632 3.428300 17 C 3.786079 4.197825 4.397697 3.346115 2.949112 18 H 4.395567 4.391736 5.544236 5.859899 5.791878 19 H 4.948382 4.167088 3.243606 3.787312 3.557354 20 H 4.165918 4.945848 5.007674 3.142674 2.463055 21 H 2.707343 2.702238 4.396838 4.805082 5.066343 22 O 3.277347 4.055190 5.001525 4.141302 3.955347 23 O 4.059594 3.276327 3.647299 4.554757 4.576753 11 12 13 14 15 11 H 0.000000 12 C 2.175270 0.000000 13 H 2.876739 1.109403 0.000000 14 H 2.266056 1.111313 1.766491 0.000000 15 C 5.888492 4.822952 4.854624 5.887826 0.000000 16 C 4.743939 3.346747 2.952489 4.412603 2.289099 17 C 4.411329 3.644274 3.433564 4.745875 2.289093 18 H 6.932096 5.859940 5.794749 6.931638 1.097144 19 H 4.819945 3.143035 2.465245 4.084301 3.259292 20 H 4.082555 3.789888 3.563837 4.823094 3.259281 21 H 5.794948 4.804509 5.068214 5.793107 1.097807 22 O 5.164583 4.555793 4.581227 5.653600 1.458121 23 O 5.652981 4.140907 3.957042 5.164152 1.458124 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 3.001083 3.001071 0.000000 19 H 1.067156 2.245236 3.907423 0.000000 20 H 2.245245 1.067159 3.907390 2.900500 0.000000 21 H 2.987630 2.987627 1.867970 3.887777 3.887779 22 O 2.260736 1.403838 2.082050 3.321346 2.064336 23 O 1.403845 2.260735 2.082045 2.064355 3.321351 21 22 23 21 H 0.000000 22 O 2.083595 0.000000 23 O 2.083616 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795470 0.8750863 0.8369098 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8887121400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544874599020E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.37D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000861446 -0.000001690 0.000450889 2 6 0.000817579 0.000001397 0.000418655 3 6 0.000816998 -0.000000660 0.000418139 4 6 0.000862023 0.000002443 0.000451361 5 1 0.000082518 0.000000540 0.000045348 6 1 0.000073674 0.000000624 0.000038894 7 1 0.000073452 -0.000000553 0.000038732 8 1 0.000082514 -0.000000461 0.000045356 9 6 0.000681565 0.000000000 0.000319347 10 1 0.000036984 0.000002183 0.000034606 11 1 0.000056132 -0.000001050 0.000006580 12 6 0.000685719 0.000000671 0.000322123 13 1 0.000038029 -0.000001688 0.000034565 14 1 0.000056750 0.000000748 0.000007530 15 6 -0.000350961 -0.000000225 0.000008603 16 6 -0.001171127 -0.000000966 -0.000690597 17 6 -0.001171970 -0.000000313 -0.000690832 18 1 -0.000015388 -0.000000002 0.000074315 19 1 -0.000115977 -0.000001334 -0.000072521 20 1 -0.000116157 0.000001216 -0.000072569 21 1 0.000033790 -0.000000005 -0.000045774 22 8 -0.001159861 0.000011483 -0.000571660 23 8 -0.001157730 -0.000012361 -0.000571090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171970 RMS 0.000416503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005535441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99259 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435239 -1.421169 0.564908 2 6 0 0.754965 -0.733463 1.494130 3 6 0 0.752792 0.728514 1.496197 4 6 0 1.431644 1.420854 0.569379 5 1 0 1.431969 -2.509612 0.540258 6 1 0 0.172628 -1.230720 2.266683 7 1 0 0.168471 1.221869 2.269748 8 1 0 1.425121 2.509348 0.547759 9 6 0 2.257081 -0.769008 -0.507110 10 1 0 1.909148 -1.133788 -1.495449 11 1 0 3.303432 -1.130522 -0.410505 12 6 0 2.256618 0.774140 -0.503526 13 1 0 1.911271 1.143252 -1.491141 14 1 0 3.302480 1.135869 -0.402263 15 6 0 -2.436208 -0.000902 0.358298 16 6 0 -1.015057 0.673349 -1.304719 17 6 0 -1.014656 -0.672035 -1.305631 18 1 0 -3.522426 -0.001137 0.204245 19 1 0 -0.530515 1.451349 -1.851316 20 1 0 -0.529692 -1.449017 -1.853305 21 1 0 -2.086269 -0.001500 1.398915 22 8 0 -1.877698 -1.167269 -0.315395 23 8 0 -1.878438 1.166720 -0.313840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.440117 1.461980 0.000000 4 C 2.842029 2.440111 1.341330 0.000000 5 H 1.088726 2.126714 3.443916 3.930574 0.000000 6 H 2.127556 1.087759 2.183767 3.390694 2.490392 7 H 3.390697 2.183777 1.087755 2.127547 4.302500 8 H 3.930568 3.443915 2.126718 1.088729 5.018970 9 C 1.499988 2.502515 2.918681 2.575980 2.192599 10 H 2.133600 3.229548 3.708809 3.319294 2.502937 11 H 2.127453 3.206240 3.687451 3.312595 2.511616 12 C 2.575966 2.918640 2.502492 1.499983 3.542959 13 H 3.321175 3.710923 3.230831 2.133740 4.207104 14 H 3.310658 3.685179 3.204839 2.127283 4.204365 15 C 4.128916 3.465595 3.463608 4.126284 4.614057 16 C 3.726455 3.598007 3.312622 3.171332 4.418497 17 C 3.172082 3.312702 3.596616 3.725618 3.573509 18 H 5.169623 4.527271 4.525375 5.167029 5.563396 19 H 4.237179 4.197365 3.657213 3.116209 5.025950 20 H 3.116004 3.656184 4.195898 4.237026 3.271409 21 H 3.887422 2.935550 2.933029 3.884190 4.405215 22 O 3.437288 3.223893 3.714207 4.293361 3.672590 23 O 4.295326 3.716755 3.223605 3.435302 5.020328 6 7 8 9 10 6 H 0.000000 7 H 2.452594 0.000000 8 H 4.302505 2.490385 0.000000 9 C 3.500293 4.004601 3.542955 0.000000 10 H 4.144700 4.770302 4.204928 1.109475 0.000000 11 H 4.120596 4.748208 4.206541 1.111250 1.766675 12 C 4.004565 3.500267 2.192610 1.543152 2.178264 13 H 4.772826 4.145820 2.501934 2.178220 2.277045 14 H 4.745523 4.119351 2.512661 2.175410 2.878849 15 C 3.458382 3.454441 4.609459 4.833827 4.858181 16 C 4.217936 3.805053 3.571699 3.663804 3.442833 17 C 3.805680 4.215447 4.416872 3.369170 2.966122 18 H 4.406693 4.402813 5.558665 5.873530 5.802917 19 H 4.964456 4.186217 3.270999 3.808880 3.572328 20 H 4.185117 4.961917 5.025440 3.168715 2.485029 21 H 2.714152 2.709029 4.399851 4.804862 5.061894 22 O 3.297725 4.071578 5.017087 4.158337 3.966592 23 O 4.075989 3.296636 3.668584 4.570221 4.586321 11 12 13 14 15 11 H 0.000000 12 C 2.175365 0.000000 13 H 2.876793 1.109455 0.000000 14 H 2.266406 1.111274 1.766684 0.000000 15 C 5.900048 4.833844 4.861079 5.899427 0.000000 16 C 4.764758 3.369856 2.969673 4.435028 2.289085 17 C 4.433661 3.665519 3.448294 4.766787 2.289079 18 H 6.945917 5.873614 5.805947 6.945500 1.097088 19 H 4.841606 3.169110 2.487362 4.109882 3.259308 20 H 4.108035 3.811542 3.579011 4.844863 3.259298 21 H 5.796342 4.804329 5.063913 5.794521 1.097880 22 O 5.182134 4.571327 4.590988 5.669765 1.458152 23 O 5.669078 4.157980 3.968436 5.181765 1.458156 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 3.003132 3.003121 0.000000 19 H 1.067161 2.245200 3.909805 0.000000 20 H 2.245209 1.067164 3.909773 2.900366 0.000000 21 H 2.985390 2.985387 1.868095 3.885247 3.885250 22 O 2.260705 1.403804 2.082071 3.321312 2.064381 23 O 1.403810 2.260705 2.082066 2.064399 3.321317 21 22 23 21 H 0.000000 22 O 2.083597 0.000000 23 O 2.083617 2.333990 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761252 0.8672203 0.8304643 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3605260831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547322514659E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.36D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.24D-08 Max=6.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000764475 -0.000001207 0.000396149 2 6 0.000743826 0.000001302 0.000381903 3 6 0.000742869 -0.000000577 0.000381124 4 6 0.000764614 0.000001929 0.000396305 5 1 0.000072011 0.000000414 0.000039006 6 1 0.000067373 0.000000562 0.000035646 7 1 0.000067074 -0.000000489 0.000035433 8 1 0.000071925 -0.000000333 0.000038950 9 6 0.000609293 -0.000000054 0.000282741 10 1 0.000034223 0.000001852 0.000030428 11 1 0.000050109 -0.000000890 0.000006592 12 6 0.000613850 0.000000657 0.000285878 13 1 0.000035414 -0.000001292 0.000030374 14 1 0.000050787 0.000000530 0.000007696 15 6 -0.000334624 -0.000000210 -0.000013355 16 6 -0.001044453 -0.000000840 -0.000609382 17 6 -0.001045331 -0.000000389 -0.000609673 18 1 -0.000014297 0.000000006 0.000060941 19 1 -0.000103524 -0.000001286 -0.000063780 20 1 -0.000103712 0.000001175 -0.000063836 21 1 0.000024408 -0.000000015 -0.000042215 22 8 -0.001034232 0.000010461 -0.000503782 23 8 -0.001032077 -0.000011306 -0.000503141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045331 RMS 0.000371838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005591615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25046 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444909 -1.421164 0.569920 2 6 0 0.764494 -0.733452 1.498995 3 6 0 0.762305 0.728513 1.501049 4 6 0 1.441313 1.420858 0.574389 5 1 0 1.442764 -2.509636 0.546074 6 1 0 0.182937 -1.230634 2.272180 7 1 0 0.178727 1.221794 2.275205 8 1 0 1.435895 2.509383 0.553560 9 6 0 2.264813 -0.768996 -0.503522 10 1 0 1.914178 -1.133547 -1.491046 11 1 0 3.311283 -1.130718 -0.409438 12 6 0 2.264414 0.774137 -0.499894 13 1 0 1.916513 1.143099 -1.486723 14 1 0 3.310421 1.135994 -0.401006 15 6 0 -2.440609 -0.000905 0.358015 16 6 0 -1.028270 0.673343 -1.312467 17 6 0 -1.027882 -0.672044 -1.313383 18 1 0 -3.527989 -0.001136 0.212770 19 1 0 -0.545873 1.451274 -1.861068 20 1 0 -0.545080 -1.448963 -1.863068 21 1 0 -2.082036 -0.001504 1.395759 22 8 0 -1.887499 -1.167256 -0.320208 23 8 0 -1.888218 1.166699 -0.318646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440094 1.461968 0.000000 4 C 2.842028 2.440088 1.341302 0.000000 5 H 1.088736 2.126720 3.443923 3.930596 0.000000 6 H 2.127573 1.087757 2.183705 3.390637 2.490473 7 H 3.390640 2.183715 1.087754 2.127563 4.302470 8 H 3.930591 3.443923 2.126724 1.088738 5.019029 9 C 1.499948 2.502458 2.918624 2.575948 2.192543 10 H 2.133195 3.228342 3.707655 3.318826 2.503141 11 H 2.127641 3.207190 3.688358 3.312890 2.511132 12 C 2.575935 2.918586 2.502436 1.499943 3.542927 13 H 3.320789 3.709866 3.229684 2.133342 4.207039 14 H 3.310875 3.685998 3.205737 2.127465 4.204251 15 C 4.142377 3.480107 3.478108 4.139752 4.627060 16 C 3.747927 3.619031 3.335427 3.196537 4.437515 17 C 3.197296 3.335543 3.617645 3.747112 3.597000 18 H 5.183989 4.540491 4.538575 5.181389 5.577817 19 H 4.257208 4.216647 3.679340 3.143451 5.043592 20 H 3.143288 3.678369 4.215203 4.257091 3.298563 21 H 3.890602 2.940942 2.938416 3.887384 4.408731 22 O 3.458575 3.245112 3.732610 4.310410 3.693654 23 O 4.312345 3.735140 3.244775 3.456572 5.035734 6 7 8 9 10 6 H 0.000000 7 H 2.452433 0.000000 8 H 4.302474 2.490466 0.000000 9 C 3.500263 4.004538 3.542922 0.000000 10 H 4.143488 4.769074 4.204772 1.109525 0.000000 11 H 4.121603 4.749161 4.206516 1.111213 1.766858 12 C 4.004504 3.500238 2.192553 1.543138 2.178143 13 H 4.771714 4.144659 2.502096 2.178097 2.276651 14 H 4.746369 4.120313 2.512218 2.175499 2.878976 15 C 3.472644 3.468650 4.622453 4.844915 4.864779 16 C 4.235782 3.824791 3.595165 3.684987 3.457563 17 C 3.825489 4.233260 4.435894 3.392213 2.983331 18 H 4.418575 4.414627 5.573059 5.887209 5.813993 19 H 4.980717 4.205527 3.298095 3.830468 3.587487 20 H 4.204516 4.978166 5.043100 3.194717 2.507157 21 H 2.721944 2.716787 4.403373 4.805352 5.058151 22 O 3.318313 4.088155 5.032504 4.175393 3.978033 23 O 4.092587 3.317131 3.689617 4.585712 4.596071 11 12 13 14 15 11 H 0.000000 12 C 2.175452 0.000000 13 H 2.876834 1.109505 0.000000 14 H 2.266728 1.111238 1.766866 0.000000 15 C 5.911829 4.844992 4.867886 5.911261 0.000000 16 C 4.785584 3.392964 2.987103 4.457471 2.289065 17 C 4.455990 3.686790 3.463272 4.787725 2.289060 18 H 6.959794 5.887348 5.817228 6.959428 1.097037 19 H 4.863288 3.195156 2.509671 4.135479 3.259321 20 H 4.133504 3.833233 3.594420 4.866674 3.259311 21 H 5.798427 4.804868 5.060357 5.796625 1.097948 22 O 5.199677 4.586904 4.600979 5.685936 1.458181 23 O 5.685172 4.175082 3.980068 5.199383 1.458185 16 17 18 19 20 16 C 0.000000 17 C 1.345387 0.000000 18 H 3.004973 3.004962 0.000000 19 H 1.067168 2.245167 3.911945 0.000000 20 H 2.245176 1.067171 3.911911 2.900238 0.000000 21 H 2.983342 2.983340 1.868219 3.882948 3.882953 22 O 2.260677 1.403771 2.082092 3.321282 2.064429 23 O 1.403778 2.260676 2.082087 2.064447 3.321286 21 22 23 21 H 0.000000 22 O 2.083594 0.000000 23 O 2.083614 2.333956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727906 0.8594118 0.8240259 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8340301362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549503999765E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.12D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678210 -0.000000873 0.000348495 2 6 0.000672503 0.000001170 0.000345799 3 6 0.000671148 -0.000000463 0.000344738 4 6 0.000677901 0.000001571 0.000348339 5 1 0.000063097 0.000000343 0.000033773 6 1 0.000061160 0.000000503 0.000032375 7 1 0.000060776 -0.000000427 0.000032110 8 1 0.000062923 -0.000000260 0.000033653 9 6 0.000542382 -0.000000132 0.000249263 10 1 0.000031205 0.000001613 0.000026800 11 1 0.000044492 -0.000000761 0.000006160 12 6 0.000547404 0.000000668 0.000252794 13 1 0.000032557 -0.000000982 0.000026724 14 1 0.000045249 0.000000344 0.000007433 15 6 -0.000316483 -0.000000206 -0.000029943 16 6 -0.000929278 -0.000000726 -0.000536828 17 6 -0.000930195 -0.000000464 -0.000537161 18 1 -0.000013437 0.000000015 0.000049424 19 1 -0.000092245 -0.000001243 -0.000055972 20 1 -0.000092443 0.000001140 -0.000056037 21 1 0.000016615 -0.000000024 -0.000038452 22 8 -0.000917865 0.000009387 -0.000442099 23 8 -0.000915679 -0.000010191 -0.000441389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930195 RMS 0.000330926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005606355 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50833 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454557 -1.421156 0.574883 2 6 0 0.774161 -0.733440 1.503934 3 6 0 0.771949 0.728512 1.505970 4 6 0 1.450955 1.420861 0.579346 5 1 0 1.453419 -2.509654 0.551756 6 1 0 0.193431 -1.230548 2.277786 7 1 0 0.189146 1.221718 2.280754 8 1 0 1.446512 2.509412 0.559213 9 6 0 2.272545 -0.768985 -0.499968 10 1 0 1.919290 -1.133311 -1.486695 11 1 0 3.319126 -1.130912 -0.408340 12 6 0 2.272227 0.774136 -0.496284 13 1 0 1.921896 1.142974 -1.482352 14 1 0 3.318375 1.136097 -0.399662 15 6 0 -2.445280 -0.000907 0.357487 16 6 0 -1.041479 0.673336 -1.320146 17 6 0 -1.041105 -0.672055 -1.321068 18 1 0 -3.533686 -0.001132 0.220520 19 1 0 -0.561228 1.451202 -1.870736 20 1 0 -0.560471 -1.448912 -1.872751 21 1 0 -2.078615 -0.001510 1.392466 22 8 0 -1.897273 -1.167245 -0.324949 23 8 0 -1.897967 1.166678 -0.323378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440072 1.461955 0.000000 4 C 2.842023 2.440067 1.341278 0.000000 5 H 1.088744 2.126728 3.443929 3.930612 0.000000 6 H 2.127592 1.087754 2.183643 3.390580 2.490555 7 H 3.390583 2.183653 1.087751 2.127583 4.302437 8 H 3.930607 3.443928 2.126732 1.088746 5.019076 9 C 1.499912 2.502407 2.918574 2.575918 2.192492 10 H 2.132823 3.227240 3.706591 3.318381 2.503325 11 H 2.127813 3.208056 3.689194 3.313175 2.510692 12 C 2.575906 2.918537 2.502386 1.499907 3.542896 13 H 3.320450 3.708926 3.228657 2.132980 4.206989 14 H 3.311057 3.686716 3.206532 2.127629 4.204135 15 C 4.156092 3.495103 3.493082 4.153467 4.640194 16 C 3.769381 3.640192 3.358347 3.221660 4.456452 17 C 3.222439 3.358511 3.638804 3.768585 3.620344 18 H 5.198520 4.554226 4.552280 5.195908 5.592282 19 H 4.277252 4.236074 3.701592 3.170599 5.061191 20 H 3.170493 3.700695 4.234651 4.277173 3.325532 21 H 3.894502 2.947283 2.944746 3.891294 4.412805 22 O 3.479790 3.266429 3.751120 4.327432 3.714541 23 O 4.329339 3.753637 3.266030 3.477758 5.051046 6 7 8 9 10 6 H 0.000000 7 H 2.452272 0.000000 8 H 4.302441 2.490548 0.000000 9 C 3.500239 4.004481 3.542891 0.000000 10 H 4.142386 4.767938 4.204603 1.109573 0.000000 11 H 4.122520 4.750040 4.206518 1.111179 1.767030 12 C 4.004449 3.500214 2.192501 1.543125 2.178034 13 H 4.770727 4.143621 2.502225 2.177985 2.276290 14 H 4.747105 4.121170 2.511833 2.175582 2.879113 15 C 3.487458 3.483385 4.635562 4.856237 4.871633 16 C 4.253810 3.844691 3.618462 3.706176 3.472444 17 C 3.845483 4.251237 4.454821 3.415242 3.000688 18 H 4.431163 4.427122 5.587479 5.900934 5.825063 19 H 4.997152 4.224997 3.324978 3.852078 3.602799 20 H 4.224099 4.994577 5.060707 3.220685 2.529399 21 H 2.730663 2.725451 4.407444 4.806550 5.055075 22 O 3.339054 4.104873 5.047816 4.192449 3.989606 23 O 4.109342 3.337750 3.710451 4.601211 4.605942 11 12 13 14 15 11 H 0.000000 12 C 2.175532 0.000000 13 H 2.876857 1.109551 0.000000 14 H 2.267025 1.111205 1.767037 0.000000 15 C 5.923831 4.856386 4.875007 5.923324 0.000000 16 C 4.806410 3.416074 3.004740 4.479930 2.289042 17 C 4.478307 3.708087 3.478465 4.808687 2.289037 18 H 6.973729 5.901142 5.828562 6.973425 1.096991 19 H 4.884983 3.221181 2.532144 4.161090 3.259333 20 H 4.158954 3.854969 3.610046 4.888528 3.259322 21 H 5.801212 4.806125 5.057521 5.799429 1.098010 22 O 5.217192 4.602504 4.611154 5.702101 1.458208 23 O 5.701245 4.192196 3.991884 5.216990 1.458212 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 3.006602 3.006591 0.000000 19 H 1.067177 2.245137 3.913839 0.000000 20 H 2.245146 1.067179 3.913804 2.900115 0.000000 21 H 2.981499 2.981497 1.868339 3.880893 3.880900 22 O 2.260650 1.403741 2.082115 3.321255 2.064478 23 O 1.403746 2.260649 2.082110 2.064496 3.321259 21 22 23 21 H 0.000000 22 O 2.083588 0.000000 23 O 2.083607 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695407 0.8516649 0.8175996 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3094779860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551442180176E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.01D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600751 -0.000000637 0.000306442 2 6 0.000604459 0.000001029 0.000311010 3 6 0.000602682 -0.000000337 0.000309648 4 6 0.000599956 0.000001309 0.000305955 5 1 0.000055375 0.000000306 0.000029347 6 1 0.000055154 0.000000442 0.000029174 7 1 0.000054679 -0.000000363 0.000028852 8 1 0.000055111 -0.000000217 0.000029158 9 6 0.000480846 -0.000000214 0.000218901 10 1 0.000028152 0.000001443 0.000023621 11 1 0.000039297 -0.000000658 0.000005522 12 6 0.000486417 0.000000685 0.000222886 13 1 0.000029688 -0.000000728 0.000023513 14 1 0.000040152 0.000000177 0.000006986 15 6 -0.000296529 -0.000000192 -0.000041617 16 6 -0.000824455 -0.000000629 -0.000471818 17 6 -0.000825428 -0.000000524 -0.000472216 18 1 -0.000012637 0.000000022 0.000039720 19 1 -0.000082007 -0.000001209 -0.000048977 20 1 -0.000082214 0.000001111 -0.000049047 21 1 0.000010350 -0.000000034 -0.000034686 22 8 -0.000811016 0.000008332 -0.000386575 23 8 -0.000808785 -0.000009112 -0.000385800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825428 RMS 0.000293517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005603235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.76620 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464197 -1.421147 0.579810 2 6 0 0.783946 -0.733428 1.508935 3 6 0 0.781699 0.728512 1.510944 4 6 0 1.460578 1.420863 0.584259 5 1 0 1.463980 -2.509667 0.557337 6 1 0 0.204083 -1.230461 2.283480 7 1 0 0.199694 1.221644 2.286371 8 1 0 1.457009 2.509436 0.564747 9 6 0 2.280273 -0.768974 -0.496448 10 1 0 1.924451 -1.133075 -1.482387 11 1 0 3.326958 -1.131109 -0.407242 12 6 0 2.280057 0.774135 -0.492692 13 1 0 1.927407 1.142878 -1.478019 14 1 0 3.326344 1.136174 -0.398244 15 6 0 -2.450203 -0.000910 0.356733 16 6 0 -1.054687 0.673329 -1.327766 17 6 0 -1.054330 -0.672067 -1.328694 18 1 0 -3.539518 -0.001127 0.227532 19 1 0 -0.576585 1.451132 -1.880331 20 1 0 -0.575871 -1.448866 -1.882365 21 1 0 -2.075969 -0.001518 1.389060 22 8 0 -1.907011 -1.167234 -0.329620 23 8 0 -1.907677 1.166657 -0.328038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440051 1.461943 0.000000 4 C 2.842016 2.440046 1.341258 0.000000 5 H 1.088752 2.126736 3.443933 3.930623 0.000000 6 H 2.127614 1.087752 2.183581 3.390524 2.490638 7 H 3.390526 2.183591 1.087749 2.127605 4.302402 8 H 3.930618 3.443933 2.126740 1.088754 5.019113 9 C 1.499880 2.502363 2.918529 2.575890 2.192444 10 H 2.132481 3.226217 3.705593 3.317951 2.503501 11 H 2.127973 3.208861 3.689983 3.313459 2.510283 12 C 2.575879 2.918494 2.502342 1.499875 3.542866 13 H 3.320158 3.708089 3.227731 2.132650 4.206962 14 H 3.311204 3.687348 3.207243 2.127779 4.204009 15 C 4.170055 3.510537 3.508483 4.167423 4.653486 16 C 3.790838 3.661476 3.381366 3.246721 4.475350 17 C 3.247535 3.381591 3.660078 3.790053 3.643593 18 H 5.213225 4.568435 4.566447 5.210591 5.606829 19 H 4.297333 4.255640 3.723958 3.197679 5.078785 20 H 3.197647 3.723153 4.254235 4.297289 3.352378 21 H 3.899104 2.954518 2.951960 3.895900 4.417444 22 O 3.500940 3.287814 3.769707 4.344430 3.735291 23 O 4.346315 3.772218 3.287335 3.498863 5.066292 6 7 8 9 10 6 H 0.000000 7 H 2.452111 0.000000 8 H 4.302406 2.490631 0.000000 9 C 3.500220 4.004430 3.542861 0.000000 10 H 4.141366 4.766868 4.204419 1.109619 0.000000 11 H 4.123373 4.750872 4.206547 1.111147 1.767191 12 C 4.004399 3.500196 2.192453 1.543114 2.177935 13 H 4.769850 4.142685 2.502328 2.177883 2.275959 14 H 4.747749 4.121942 2.511496 2.175660 2.879264 15 C 3.502768 3.498585 4.648808 4.867776 4.878704 16 C 4.272004 3.864726 3.641636 3.727370 3.487444 17 C 3.865644 4.269357 4.473690 3.438256 3.018159 18 H 4.444404 4.440235 5.601957 5.914702 5.836102 19 H 5.013752 4.244606 3.351704 3.873711 3.618241 20 H 4.243854 5.011136 5.078298 3.246625 2.551728 21 H 2.740241 2.734946 4.412065 4.808428 5.052622 22 O 3.359912 4.121693 5.063046 4.209489 4.001268 23 O 4.126225 3.358447 3.731117 4.616704 4.615896 11 12 13 14 15 11 H 0.000000 12 C 2.175606 0.000000 13 H 2.876860 1.109596 0.000000 14 H 2.267301 1.111175 1.767197 0.000000 15 C 5.936042 4.868016 4.882421 5.935608 0.000000 16 C 4.827232 3.439190 3.022572 4.502407 2.289017 17 C 4.500608 3.729415 3.493864 4.829677 2.289012 18 H 6.987724 5.914998 5.839942 6.987497 1.096950 19 H 4.906690 3.247194 2.554771 4.186722 3.259344 20 H 4.184378 3.876757 3.625884 4.910430 3.259334 21 H 5.804679 4.808076 5.055374 5.802912 1.098067 22 O 5.234669 4.618122 4.621494 5.718252 1.458235 23 O 5.717290 4.209311 4.003860 5.234580 1.458238 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 3.008027 3.008016 0.000000 19 H 1.067187 2.245110 3.915496 0.000000 20 H 2.245119 1.067189 3.915459 2.899999 0.000000 21 H 2.979862 2.979861 1.868455 3.879080 3.879090 22 O 2.260625 1.403711 2.082139 3.321232 2.064527 23 O 1.403716 2.260624 2.082134 2.064545 3.321235 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083598 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663730 0.8439835 0.8111904 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7871165070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553158370756E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.90D-08 Max=6.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530718 -0.000000458 0.000268947 2 6 0.000540238 0.000000886 0.000277971 3 6 0.000537982 -0.000000210 0.000276265 4 6 0.000529395 0.000001114 0.000268114 5 1 0.000048579 0.000000285 0.000025523 6 1 0.000049437 0.000000386 0.000026103 7 1 0.000048858 -0.000000302 0.000025719 8 1 0.000048208 -0.000000189 0.000025259 9 6 0.000424548 -0.000000297 0.000191531 10 1 0.000025198 0.000001329 0.000020816 11 1 0.000034520 -0.000000580 0.000004819 12 6 0.000430788 0.000000695 0.000196049 13 1 0.000026950 -0.000000513 0.000020661 14 1 0.000035503 0.000000028 0.000006506 15 6 -0.000274995 -0.000000188 -0.000048988 16 6 -0.000729069 -0.000000546 -0.000413488 17 6 -0.000730077 -0.000000580 -0.000413933 18 1 -0.000011779 0.000000028 0.000031701 19 1 -0.000072704 -0.000001178 -0.000042699 20 1 -0.000072922 0.000001090 -0.000042773 21 1 0.000005486 -0.000000041 -0.000031066 22 8 -0.000713588 0.000007366 -0.000336941 23 8 -0.000711273 -0.000008127 -0.000336095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730077 RMS 0.000259371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005608828 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.02407 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473834 -1.421137 0.584706 2 6 0 0.793832 -0.733416 1.513985 3 6 0 0.791536 0.728513 1.515958 4 6 0 1.470186 1.420864 0.589131 5 1 0 1.474472 -2.509676 0.562840 6 1 0 0.214869 -1.230374 2.289248 7 1 0 0.210338 1.221572 2.292033 8 1 0 1.467404 2.509457 0.570176 9 6 0 2.287994 -0.768963 -0.492962 10 1 0 1.929638 -1.132831 -1.478119 11 1 0 3.334774 -1.131316 -0.406164 12 6 0 2.287908 0.774136 -0.489114 13 1 0 1.933050 1.142815 -1.473719 14 1 0 3.334334 1.136223 -0.396746 15 6 0 -2.455358 -0.000913 0.355775 16 6 0 -1.067897 0.673321 -1.335331 17 6 0 -1.067560 -0.672081 -1.336268 18 1 0 -3.545477 -0.001119 0.233864 19 1 0 -0.591950 1.451064 -1.889860 20 1 0 -0.591286 -1.448825 -1.891918 21 1 0 -2.074040 -0.001528 1.385563 22 8 0 -1.916711 -1.167226 -0.334221 23 8 0 -1.917343 1.166638 -0.332626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440031 1.461932 0.000000 4 C 2.842007 2.440027 1.341240 0.000000 5 H 1.088759 2.126746 3.443937 3.930631 0.000000 6 H 2.127639 1.087749 2.183520 3.390469 2.490722 7 H 3.390471 2.183529 1.087746 2.127630 4.302366 8 H 3.930626 3.443937 2.126749 1.088761 5.019143 9 C 1.499852 2.502324 2.918490 2.575865 2.192401 10 H 2.132164 3.225256 3.704642 3.317526 2.503675 11 H 2.128125 3.209623 3.690742 3.313748 2.509894 12 C 2.575854 2.918455 2.502303 1.499846 3.542839 13 H 3.319916 3.707349 3.226898 2.132348 4.206966 14 H 3.311313 3.687898 3.207879 2.127916 4.203864 15 C 4.184255 3.526364 3.524260 4.181602 4.666939 16 C 3.812308 3.682872 3.404466 3.271733 4.494236 17 C 3.272600 3.404774 3.681453 3.811527 3.666782 18 H 5.228100 4.583075 4.581027 5.225430 5.621474 19 H 4.317461 4.275337 3.746426 3.224704 5.096400 20 H 3.224772 3.745736 4.273946 4.317452 3.379141 21 H 3.904366 2.962574 2.959982 3.901159 4.422625 22 O 3.522030 3.309245 3.788350 4.361406 3.755930 23 O 4.363273 3.790863 3.308661 3.519889 5.081490 6 7 8 9 10 6 H 0.000000 7 H 2.451951 0.000000 8 H 4.302370 2.490714 0.000000 9 C 3.500206 4.004383 3.542833 0.000000 10 H 4.140410 4.765842 4.204216 1.109663 0.000000 11 H 4.124180 4.751678 4.206607 1.111117 1.767341 12 C 4.004353 3.500182 2.192410 1.543104 2.177846 13 H 4.769077 4.141839 2.502408 2.177789 2.275653 14 H 4.748305 4.122641 2.511203 2.175733 2.879434 15 C 3.518523 3.514185 4.662187 4.879513 4.885959 16 C 4.290352 3.884872 3.664711 3.748570 3.502541 17 C 3.885960 4.287600 4.492522 3.461256 3.035722 18 H 4.458237 4.453895 5.616500 5.928512 5.847097 19 H 5.030508 4.264336 3.378301 3.895372 3.633793 20 H 4.263772 5.027829 5.095892 3.272544 2.574129 21 H 2.750603 2.745186 4.417209 4.810942 5.050738 22 O 3.380860 4.138587 5.078205 4.226507 4.012990 23 O 4.143213 3.379183 3.751630 4.632183 4.625902 11 12 13 14 15 11 H 0.000000 12 C 2.175674 0.000000 13 H 2.876834 1.109638 0.000000 14 H 2.267558 1.111146 1.767346 0.000000 15 C 5.948444 4.879867 4.890122 5.948100 0.000000 16 C 4.848049 3.462322 3.040602 4.524915 2.288991 17 C 4.522890 3.750784 3.509473 4.850705 2.288986 18 H 7.001773 5.928920 5.851384 7.001644 1.096915 19 H 4.928407 3.273210 2.577560 4.212389 3.259356 20 H 4.209777 3.898612 3.641945 4.932393 3.259346 21 H 5.808784 4.810682 5.053889 5.807032 1.098119 22 O 5.252100 4.633756 4.631998 5.734393 1.458259 23 O 5.733300 4.226426 4.015992 5.252156 1.458263 16 17 18 19 20 16 C 0.000000 17 C 1.345402 0.000000 18 H 3.009260 3.009249 0.000000 19 H 1.067198 2.245086 3.916933 0.000000 20 H 2.245095 1.067200 3.916893 2.899889 0.000000 21 H 2.978424 2.978423 1.868565 3.877501 3.877513 22 O 2.260602 1.403682 2.082164 3.321211 2.064574 23 O 1.403687 2.260600 2.082159 2.064593 3.321214 21 22 23 21 H 0.000000 22 O 2.083569 0.000000 23 O 2.083588 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632857 0.8363708 0.8048028 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2671817918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554672251478E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.19D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.79D-08 Max=6.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467184 -0.000000317 0.000235311 2 6 0.000480111 0.000000757 0.000246920 3 6 0.000477302 -0.000000088 0.000244812 4 6 0.000465263 0.000000963 0.000234099 5 1 0.000042526 0.000000273 0.000022170 6 1 0.000044055 0.000000334 0.000023200 7 1 0.000043354 -0.000000243 0.000022744 8 1 0.000042039 -0.000000166 0.000021825 9 6 0.000373229 -0.000000371 0.000166945 10 1 0.000022409 0.000001255 0.000018327 11 1 0.000030148 -0.000000524 0.000004126 12 6 0.000380302 0.000000688 0.000172111 13 1 0.000024422 -0.000000316 0.000018105 14 1 0.000031297 -0.000000109 0.000006086 15 6 -0.000252266 -0.000000181 -0.000052759 16 6 -0.000642323 -0.000000489 -0.000361121 17 6 -0.000643387 -0.000000623 -0.000361614 18 1 -0.000010802 0.000000034 0.000025184 19 1 -0.000064251 -0.000001155 -0.000037062 20 1 -0.000064484 0.000001074 -0.000037143 21 1 0.000001843 -0.000000051 -0.000027689 22 8 -0.000625189 0.000006514 -0.000292754 23 8 -0.000622780 -0.000007259 -0.000291822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643387 RMS 0.000228259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648597 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.28195 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483472 -1.421125 0.589575 2 6 0 0.803805 -0.733403 1.519076 3 6 0 0.801439 0.728515 1.520997 4 6 0 1.479776 1.420867 0.593965 5 1 0 1.484912 -2.509681 0.568278 6 1 0 0.225774 -1.230287 2.295077 7 1 0 0.221048 1.221501 2.297718 8 1 0 1.477702 2.509476 0.575507 9 6 0 2.295707 -0.768952 -0.489509 10 1 0 1.934834 -1.132572 -1.473886 11 1 0 3.342571 -1.131541 -0.405119 12 6 0 2.295789 0.774138 -0.485539 13 1 0 1.938849 1.142792 -1.469446 14 1 0 3.342356 1.136235 -0.395144 15 6 0 -2.460719 -0.000917 0.354639 16 6 0 -1.081111 0.673312 -1.342849 17 6 0 -1.080799 -0.672096 -1.343797 18 1 0 -3.551553 -0.001107 0.239587 19 1 0 -0.607327 1.450997 -1.899331 20 1 0 -0.606725 -1.448789 -1.901419 21 1 0 -2.072758 -0.001543 1.381993 22 8 0 -1.926372 -1.167220 -0.338759 23 8 0 -1.926964 1.166619 -0.337146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440013 1.461921 0.000000 4 C 2.841997 2.440009 1.341224 0.000000 5 H 1.088766 2.126756 3.443940 3.930635 0.000000 6 H 2.127665 1.087746 2.183460 3.390416 2.490806 7 H 3.390418 2.183469 1.087743 2.127656 4.302329 8 H 3.930630 3.443940 2.126759 1.088768 5.019167 9 C 1.499827 2.502289 2.918455 2.575842 2.192360 10 H 2.131869 3.224343 3.703722 3.317097 2.503856 11 H 2.128268 3.210354 3.691487 3.314054 2.509516 12 C 2.575832 2.918420 2.502269 1.499821 3.542813 13 H 3.319730 3.706710 3.226155 2.132073 4.207011 14 H 3.311376 3.688364 3.208440 2.128040 4.203687 15 C 4.198669 3.542536 3.540358 4.195980 4.680549 16 C 3.833799 3.704372 3.427632 3.296700 4.513129 17 C 3.297644 3.428051 3.702915 3.833009 3.689936 18 H 5.243130 4.598096 4.595966 5.240407 5.636219 19 H 4.337646 4.295160 3.768985 3.251681 5.114052 20 H 3.251883 3.768443 4.293776 4.337667 3.405854 21 H 3.910231 2.971368 2.968724 3.907012 4.428308 22 O 3.543064 3.330708 3.807027 4.378357 3.776477 23 O 4.380217 3.809559 3.329987 3.540831 5.096653 6 7 8 9 10 6 H 0.000000 7 H 2.451794 0.000000 8 H 4.302333 2.490797 0.000000 9 C 3.500196 4.004341 3.542806 0.000000 10 H 4.139507 4.764842 4.203985 1.109706 0.000000 11 H 4.124952 4.752477 4.206704 1.111088 1.767481 12 C 4.004311 3.500171 2.192369 1.543095 2.177766 13 H 4.768413 4.141082 2.502461 2.177702 2.275372 14 H 4.748768 4.123268 2.510953 2.175802 2.879634 15 C 3.534671 3.530118 4.675683 4.891426 4.893366 16 C 4.308845 3.905107 3.687697 3.769777 3.517714 17 C 3.906420 4.305943 4.511325 3.484248 3.053359 18 H 4.472597 4.468019 5.631099 5.942358 5.858041 19 H 5.047415 4.284167 3.404782 3.917062 3.649440 20 H 4.283851 5.044642 5.113498 3.298451 2.596594 21 H 2.761664 2.756073 4.422827 4.814034 5.049363 22 O 3.401882 4.155527 5.093299 4.243500 4.024751 23 O 4.160293 3.399923 3.771995 4.647644 4.635939 11 12 13 14 15 11 H 0.000000 12 C 2.175737 0.000000 13 H 2.876771 1.109678 0.000000 14 H 2.267798 1.111120 1.767484 0.000000 15 C 5.961016 4.891929 4.898117 5.960785 0.000000 16 C 4.868860 3.485485 3.058856 4.547472 2.288966 17 C 4.545152 3.772207 3.525320 4.871787 2.288961 18 H 7.015872 5.942914 5.862918 7.015868 1.096885 19 H 4.950137 3.299246 2.600539 4.238118 3.259370 20 H 4.235150 3.920550 3.658257 4.954438 3.259359 21 H 5.813472 4.813893 5.053038 5.811731 1.098166 22 O 5.269481 4.649415 4.642687 5.750528 1.458283 23 O 5.749274 4.243548 4.028297 5.269726 1.458287 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 3.010320 3.010308 0.000000 19 H 1.067210 2.245065 3.918168 0.000000 20 H 2.245074 1.067211 3.918125 2.899787 0.000000 21 H 2.977172 2.977172 1.868669 3.876138 3.876154 22 O 2.260580 1.403654 2.082190 3.321193 2.064620 23 O 1.403658 2.260578 2.082185 2.064639 3.321195 21 22 23 21 H 0.000000 22 O 2.083559 0.000000 23 O 2.083578 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602771 0.8288297 0.7984408 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7498954403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 -0.000001 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556002016278E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.15D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.69D-08 Max=6.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409508 -0.000000199 0.000205062 2 6 0.000424198 0.000000648 0.000217990 3 6 0.000420726 0.000000018 0.000215400 4 6 0.000406884 0.000000847 0.000203421 5 1 0.000037097 0.000000264 0.000019199 6 1 0.000039027 0.000000293 0.000020472 7 1 0.000038174 -0.000000190 0.000019931 8 1 0.000036470 -0.000000142 0.000018759 9 6 0.000326564 -0.000000436 0.000144896 10 1 0.000019798 0.000001222 0.000016115 11 1 0.000026156 -0.000000491 0.000003461 12 6 0.000334704 0.000000657 0.000150882 13 1 0.000022135 -0.000000122 0.000015803 14 1 0.000027526 -0.000000243 0.000005758 15 6 -0.000228812 -0.000000180 -0.000053638 16 6 -0.000563543 -0.000000465 -0.000314141 17 6 -0.000564689 -0.000000647 -0.000314705 18 1 -0.000009691 0.000000041 0.000019956 19 1 -0.000056585 -0.000001138 -0.000032003 20 1 -0.000056835 0.000001065 -0.000032090 21 1 -0.000000772 -0.000000062 -0.000024604 22 8 -0.000545291 0.000005787 -0.000253476 23 8 -0.000542748 -0.000006527 -0.000252448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564689 RMS 0.000199966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747643 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.53982 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493111 -1.421112 0.594422 2 6 0 0.813852 -0.733388 1.524200 3 6 0 0.811389 0.728519 1.526048 4 6 0 1.489344 1.420870 0.598755 5 1 0 1.495314 -2.509683 0.573663 6 1 0 0.236786 -1.230200 2.300960 7 1 0 0.231789 1.221433 2.303400 8 1 0 1.487895 2.509493 0.580734 9 6 0 2.303409 -0.768940 -0.486088 10 1 0 1.940018 -1.132285 -1.469687 11 1 0 3.350344 -1.131794 -0.404124 12 6 0 2.303715 0.774141 -0.481955 13 1 0 1.944845 1.142819 -1.465194 14 1 0 3.350425 1.136202 -0.393396 15 6 0 -2.466258 -0.000921 0.353350 16 6 0 -1.094335 0.673302 -1.350326 17 6 0 -1.094053 -0.672113 -1.351289 18 1 0 -3.557730 -0.001092 0.244777 19 1 0 -0.622722 1.450932 -1.908751 20 1 0 -0.622198 -1.448760 -1.910878 21 1 0 -2.072045 -0.001561 1.378366 22 8 0 -1.935996 -1.167216 -0.343237 23 8 0 -1.936539 1.166601 -0.341602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439997 1.461910 0.000000 4 C 2.841987 2.439993 1.341210 0.000000 5 H 1.088772 2.126766 3.443943 3.930638 0.000000 6 H 2.127692 1.087742 2.183401 3.390365 2.490888 7 H 3.390366 2.183410 1.087739 2.127682 4.302292 8 H 3.930632 3.443943 2.126769 1.088774 5.019187 9 C 1.499804 2.502259 2.918424 2.575821 2.192322 10 H 2.131594 3.223465 3.702812 3.316649 2.504050 11 H 2.128406 3.211067 3.692237 3.314389 2.509140 12 C 2.575811 2.918389 2.502238 1.499798 3.542788 13 H 3.319611 3.706180 3.225507 2.131825 4.207111 14 H 3.311382 3.688732 3.208921 2.128150 4.203465 15 C 4.213271 3.559005 3.556722 4.210522 4.694302 16 C 3.855319 3.725970 3.450849 3.321622 4.532042 17 C 3.322680 3.451419 3.724452 3.854502 3.713075 18 H 5.258299 4.613449 4.611202 5.255495 5.651058 19 H 4.357896 4.315107 3.791622 3.278614 5.131757 20 H 3.278997 3.791274 4.313719 4.357940 3.432544 21 H 3.916635 2.980812 2.978089 3.913386 4.434442 22 O 3.564048 3.352192 3.825723 4.395280 3.796948 23 O 4.397146 3.828293 3.351289 3.561685 5.111789 6 7 8 9 10 6 H 0.000000 7 H 2.451640 0.000000 8 H 4.302297 2.490879 0.000000 9 C 3.500190 4.004302 3.542781 0.000000 10 H 4.138643 4.763845 4.203711 1.109747 0.000000 11 H 4.125701 4.753288 4.206855 1.111060 1.767610 12 C 4.004273 3.500164 2.192331 1.543087 2.177694 13 H 4.767872 4.140415 2.502483 2.177622 2.275113 14 H 4.749122 4.123817 2.510753 2.175868 2.879875 15 C 3.551163 3.546308 4.689264 4.903491 4.900888 16 C 4.327481 3.925400 3.710593 3.790993 3.532943 17 C 3.927024 4.324365 4.530097 3.507234 3.071052 18 H 4.487421 4.482517 5.645727 5.956232 5.868919 19 H 5.064473 4.304076 3.431150 3.938786 3.665163 20 H 4.304092 5.061558 5.131119 3.324358 2.619113 21 H 2.773343 2.767500 4.428858 4.817640 5.048424 22 O 3.422970 4.172484 5.108320 4.260467 4.036532 23 O 4.177455 3.420627 3.792203 4.663083 4.645981 11 12 13 14 15 11 H 0.000000 12 C 2.175794 0.000000 13 H 2.876657 1.109715 0.000000 14 H 2.268021 1.111096 1.767611 0.000000 15 C 5.973733 4.904191 4.906431 5.973649 0.000000 16 C 4.889666 3.508700 3.077378 4.570108 2.288943 17 C 4.567394 3.793708 3.541448 4.892949 2.288938 18 H 7.030010 5.956984 5.874595 7.030172 1.096859 19 H 4.971883 3.325330 2.623753 4.263948 3.259386 20 H 4.260500 3.942597 3.674864 4.976597 3.259375 21 H 5.818676 4.817653 5.052805 5.816943 1.098209 22 O 5.286809 4.665111 4.653598 5.766671 1.458305 23 O 5.765210 4.260689 4.040812 5.287305 1.458310 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 3.011225 3.011213 0.000000 19 H 1.067223 2.245047 3.919225 0.000000 20 H 2.245056 1.067224 3.919176 2.899692 0.000000 21 H 2.976091 2.976092 1.868766 3.874972 3.874993 22 O 2.260559 1.403626 2.082217 3.321178 2.064663 23 O 1.403630 2.260557 2.082212 2.064682 3.321179 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083568 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573455 0.8213625 0.7921081 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2354619807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 -0.000001 -0.000038 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557164507004E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.60D-08 Max=6.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357225 -0.000000098 0.000177886 2 6 0.000372473 0.000000555 0.000191186 3 6 0.000368169 0.000000120 0.000187989 4 6 0.000353741 0.000000758 0.000175727 5 1 0.000032251 0.000000261 0.000016583 6 1 0.000034377 0.000000254 0.000017950 7 1 0.000033330 -0.000000134 0.000017302 8 1 0.000031449 -0.000000115 0.000016024 9 6 0.000284173 -0.000000498 0.000125092 10 1 0.000017353 0.000001235 0.000014152 11 1 0.000022502 -0.000000486 0.000002819 12 6 0.000293723 0.000000599 0.000132148 13 1 0.000020113 0.000000075 0.000013715 14 1 0.000024170 -0.000000374 0.000005555 15 6 -0.000205126 -0.000000189 -0.000052298 16 6 -0.000492203 -0.000000441 -0.000272011 17 6 -0.000493442 -0.000000685 -0.000272656 18 1 -0.000008450 0.000000049 0.000015810 19 1 -0.000049643 -0.000001125 -0.000027473 20 1 -0.000049918 0.000001064 -0.000027566 21 1 -0.000002552 -0.000000073 -0.000021834 22 8 -0.000473227 0.000005193 -0.000218624 23 8 -0.000470488 -0.000005945 -0.000217477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493442 RMS 0.000174286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005933198 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.79770 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502756 -1.421097 0.599248 2 6 0 0.823964 -0.733373 1.529350 3 6 0 0.821361 0.728525 1.531094 4 6 0 1.498880 1.420874 0.603499 5 1 0 1.505694 -2.509682 0.579008 6 1 0 0.247897 -1.230113 2.306892 7 1 0 0.242519 1.221370 2.309049 8 1 0 1.497967 2.509510 0.585848 9 6 0 2.311094 -0.768928 -0.482701 10 1 0 1.945157 -1.131950 -1.465519 11 1 0 3.358083 -1.132094 -0.403208 12 6 0 2.311707 0.774146 -0.478345 13 1 0 1.951106 1.142913 -1.460955 14 1 0 3.358568 1.136103 -0.391437 15 6 0 -2.471944 -0.000926 0.351935 16 6 0 -1.107572 0.673289 -1.357769 17 6 0 -1.107328 -0.672133 -1.358751 18 1 0 -3.563989 -0.001070 0.249514 19 1 0 -0.638144 1.450867 -1.918130 20 1 0 -0.637718 -1.448737 -1.920309 21 1 0 -2.071817 -0.001586 1.374698 22 8 0 -1.945585 -1.167215 -0.347659 23 8 0 -1.946067 1.166583 -0.345996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439981 1.461901 0.000000 4 C 2.841977 2.439978 1.341198 0.000000 5 H 1.088777 2.126777 3.443946 3.930638 0.000000 6 H 2.127720 1.087739 2.183343 3.390316 2.490970 7 H 3.390317 2.183353 1.087736 2.127710 4.302256 8 H 3.930632 3.443946 2.126780 1.088779 5.019202 9 C 1.499783 2.502233 2.918396 2.575801 2.192287 10 H 2.131335 3.222604 3.701887 3.316158 2.504270 11 H 2.128540 3.211778 3.693018 3.314776 2.508754 12 C 2.575792 2.918361 2.502210 1.499777 3.542765 13 H 3.319579 3.705782 3.224965 2.131605 4.207291 14 H 3.311310 3.688981 3.209310 2.128246 4.203173 15 C 4.228036 3.575722 3.573285 4.225191 4.708187 16 C 3.876878 3.747664 3.474098 3.346498 4.550997 17 C 3.347723 3.474877 3.746049 3.876006 3.736226 18 H 5.273585 4.629080 4.626667 5.270662 5.665985 19 H 4.378221 4.335179 3.814325 3.305507 5.149533 20 H 3.306140 3.814238 4.333770 4.378279 3.459250 21 H 3.923507 2.990816 2.987976 3.920207 4.440975 22 O 3.584988 3.373689 3.844415 4.412170 3.817362 23 O 4.414063 3.847054 3.372538 3.582438 5.126910 6 7 8 9 10 6 H 0.000000 7 H 2.451490 0.000000 8 H 4.302261 2.490959 0.000000 9 C 3.500186 4.004267 3.542756 0.000000 10 H 4.137803 4.762820 4.203369 1.109787 0.000000 11 H 4.126440 4.754143 4.207082 1.111033 1.767729 12 C 4.004237 3.500159 2.192296 1.543080 2.177630 13 H 4.767478 4.139850 2.502463 2.177546 2.274875 14 H 4.749341 4.124277 2.510611 2.175931 2.880182 15 C 3.567954 3.562669 4.702892 4.915679 4.908476 16 C 4.346260 3.945719 3.733388 3.812219 3.548190 17 C 3.947774 4.342833 4.548833 3.530219 3.088769 18 H 4.502647 4.497282 5.660348 5.970121 5.879704 19 H 5.081686 4.324035 3.457398 3.960549 3.680929 20 H 4.324505 5.078559 5.148756 3.350277 2.641672 21 H 2.785559 2.779350 4.435228 4.821686 5.047835 22 O 3.444120 4.189419 5.123260 4.277404 4.048299 23 O 4.194693 3.441246 3.812238 4.678494 4.655986 11 12 13 14 15 11 H 0.000000 12 C 2.175845 0.000000 13 H 2.876468 1.109750 0.000000 14 H 2.268228 1.111074 1.767729 0.000000 15 C 5.986568 4.916647 4.915110 5.986678 0.000000 16 C 4.910465 3.532000 3.096240 4.592864 2.288922 17 C 4.589611 3.815317 3.557929 4.914229 2.288917 18 H 7.044171 5.971143 5.886483 7.044557 1.096838 19 H 4.993646 3.351500 2.647274 4.289939 3.259405 20 H 4.285824 3.964793 3.691838 4.998915 3.259392 21 H 5.824330 4.821910 5.053189 5.822599 1.098247 22 O 5.304075 4.680865 4.664795 5.782839 1.458327 23 O 5.781106 4.277868 4.053597 5.304917 1.458332 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 3.011994 3.011980 0.000000 19 H 1.067237 2.245031 3.920124 0.000000 20 H 2.245041 1.067237 3.920068 2.899605 0.000000 21 H 2.975164 2.975167 1.868854 3.873985 3.874011 22 O 2.260540 1.403598 2.082245 3.321164 2.064703 23 O 1.403601 2.260538 2.082239 2.064724 3.321165 21 22 23 21 H 0.000000 22 O 2.083540 0.000000 23 O 2.083560 2.333798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544899 0.8139715 0.7858082 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7240759112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 -0.000001 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558175335889E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.50D-08 Max=6.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310001 -0.000000005 0.000153536 2 6 0.000324907 0.000000489 0.000166540 3 6 0.000319509 0.000000213 0.000162540 4 6 0.000305413 0.000000698 0.000150735 5 1 0.000027932 0.000000263 0.000014279 6 1 0.000030106 0.000000226 0.000015631 7 1 0.000028800 -0.000000080 0.000014843 8 1 0.000026904 -0.000000085 0.000013568 9 6 0.000245644 -0.000000561 0.000107237 10 1 0.000015039 0.000001305 0.000012432 11 1 0.000019134 -0.000000511 0.000002164 12 6 0.000257122 0.000000503 0.000115742 13 1 0.000018365 0.000000294 0.000011815 14 1 0.000021222 -0.000000517 0.000005490 15 6 -0.000181653 -0.000000208 -0.000049338 16 6 -0.000427760 -0.000000441 -0.000234314 17 6 -0.000429117 -0.000000727 -0.000235058 18 1 -0.000007111 0.000000054 0.000012547 19 1 -0.000043382 -0.000001119 -0.000023423 20 1 -0.000043688 0.000001073 -0.000023522 21 1 -0.000003673 -0.000000085 -0.000019374 22 8 -0.000408368 0.000004719 -0.000187694 23 8 -0.000405346 -0.000005495 -0.000186377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429117 RMS 0.000151031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006233028 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05557 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512412 -1.421080 0.604062 2 6 0 0.834133 -0.733355 1.534521 3 6 0 0.831324 0.728534 1.536112 4 6 0 1.508371 1.420880 0.608185 5 1 0 1.516078 -2.509678 0.584334 6 1 0 0.259109 -1.230026 2.312875 7 1 0 0.253178 1.221311 2.314623 8 1 0 1.507894 2.509526 0.590829 9 6 0 2.318753 -0.768914 -0.479354 10 1 0 1.950189 -1.131536 -1.461383 11 1 0 3.365769 -1.132471 -0.402428 12 6 0 2.319798 0.774153 -0.474682 13 1 0 1.957735 1.143105 -1.456721 14 1 0 3.366823 1.135910 -0.389169 15 6 0 -2.477745 -0.000932 0.350422 16 6 0 -1.120831 0.673273 -1.365187 17 6 0 -1.120637 -0.672156 -1.366195 18 1 0 -3.570308 -0.001042 0.253878 19 1 0 -0.653605 1.450801 -1.927480 20 1 0 -0.653308 -1.448723 -1.929730 21 1 0 -2.071991 -0.001621 1.371003 22 8 0 -1.955140 -1.167217 -0.352030 23 8 0 -1.955543 1.166564 -0.350328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439967 1.461892 0.000000 4 C 2.841967 2.439964 1.341188 0.000000 5 H 1.088783 2.126788 3.443949 3.930638 0.000000 6 H 2.127748 1.087736 2.183288 3.390269 2.491051 7 H 3.390269 2.183298 1.087733 2.127737 4.302220 8 H 3.930631 3.443949 2.126791 1.088784 5.019215 9 C 1.499765 2.502210 2.918372 2.575783 2.192254 10 H 2.131090 3.221734 3.700904 3.315591 2.504533 11 H 2.128673 3.212514 3.693872 3.315248 2.508337 12 C 2.575773 2.918335 2.502185 1.499757 3.542743 13 H 3.319666 3.705551 3.224550 2.131413 4.207587 14 H 3.311125 3.689072 3.209582 2.128325 4.202770 15 C 4.242936 3.592641 3.589975 4.239942 4.722197 16 C 3.898490 3.769455 3.497356 3.371322 4.570022 17 C 3.372796 3.498432 3.767688 3.897520 3.759431 18 H 5.288968 4.644936 4.642280 5.285865 5.681001 19 H 4.398640 4.355382 3.837076 3.332361 5.167410 20 H 3.333348 3.837352 4.353922 4.398692 3.486026 21 H 3.930778 3.001288 2.998271 3.927390 4.447858 22 O 3.605894 3.395195 3.863073 4.429014 3.837751 23 O 4.430968 3.865830 3.393694 3.603071 5.142033 6 7 8 9 10 6 H 0.000000 7 H 2.451345 0.000000 8 H 4.302226 2.491038 0.000000 9 C 3.500185 4.004236 3.542732 0.000000 10 H 4.136964 4.761717 4.202919 1.109826 0.000000 11 H 4.127193 4.755090 4.207422 1.111006 1.767839 12 C 4.004203 3.500156 2.192264 1.543074 2.177576 13 H 4.767277 4.139404 2.502384 2.177475 2.274658 14 H 4.749377 4.124630 2.510545 2.175991 2.880591 15 C 3.585005 3.579092 4.716514 4.927952 4.916045 16 C 4.365194 3.966011 3.756064 3.833450 3.563390 17 C 3.968687 4.361308 4.567518 3.553203 3.106455 18 H 4.518219 4.512190 5.674911 5.984003 5.890332 19 H 5.099068 4.344002 3.483512 3.982350 3.696681 20 H 4.345116 5.095619 5.166405 3.376222 2.664236 21 H 2.798237 2.791486 4.441858 4.826095 5.047479 22 O 3.465337 4.206277 5.138095 4.294300 4.059991 23 O 4.212004 3.461706 3.832065 4.693861 4.665881 11 12 13 14 15 11 H 0.000000 12 C 2.175889 0.000000 13 H 2.876167 1.109781 0.000000 14 H 2.268420 1.111055 1.767836 0.000000 15 C 5.999485 4.929297 4.924233 5.999864 0.000000 16 C 4.931247 3.555433 3.115556 4.615808 2.288904 17 C 4.611787 3.837082 3.574877 4.935684 2.288899 18 H 7.058331 5.985404 5.898684 7.059033 1.096820 19 H 5.015421 3.377809 2.671214 4.316178 3.259426 20 H 4.311107 3.987191 3.709293 5.021464 3.259411 21 H 5.830362 4.826613 5.054217 5.828626 1.098281 22 O 5.321261 4.696706 4.676379 5.799057 1.458347 23 O 5.796951 4.295113 4.066744 5.322596 1.458353 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 3.012641 3.012626 0.000000 19 H 1.067251 2.245018 3.920884 0.000000 20 H 2.245028 1.067251 3.920818 2.899525 0.000000 21 H 2.974377 2.974381 1.868935 3.873156 3.873190 22 O 2.260522 1.403571 2.082272 3.321153 2.064740 23 O 1.403574 2.260519 2.082266 2.064762 3.321153 21 22 23 21 H 0.000000 22 O 2.083533 0.000000 23 O 2.083554 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517094 0.8066589 0.7795443 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2159331692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 -0.000001 -0.000034 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559049000852E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.41D-08 Max=6.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267582 0.000000086 0.000131833 2 6 0.000281451 0.000000455 0.000144061 3 6 0.000274551 0.000000300 0.000138951 4 6 0.000261499 0.000000669 0.000128176 5 1 0.000024115 0.000000273 0.000012270 6 1 0.000026226 0.000000211 0.000013520 7 1 0.000024558 -0.000000026 0.000012545 8 1 0.000022778 -0.000000052 0.000011356 9 6 0.000210510 -0.000000638 0.000091004 10 1 0.000012805 0.000001456 0.000010962 11 1 0.000015979 -0.000000568 0.000001442 12 6 0.000224726 0.000000356 0.000101548 13 1 0.000016924 0.000000551 0.000010079 14 1 0.000018674 -0.000000691 0.000005597 15 6 -0.000158760 -0.000000238 -0.000045253 16 6 -0.000369714 -0.000000459 -0.000200640 17 6 -0.000371258 -0.000000781 -0.000201534 18 1 -0.000005702 0.000000061 0.000009998 19 1 -0.000037758 -0.000001121 -0.000019808 20 1 -0.000038103 0.000001096 -0.000019914 21 1 -0.000004288 -0.000000103 -0.000017210 22 8 -0.000350107 0.000004341 -0.000160264 23 8 -0.000346687 -0.000005179 -0.000158719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371258 RMS 0.000130030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006686250 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31345 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522094 -1.421060 0.608872 2 6 0 0.844357 -0.733333 1.539713 3 6 0 0.841238 0.728547 1.541074 4 6 0 1.517794 1.420890 0.612799 5 1 0 1.526511 -2.509670 0.589675 6 1 0 0.270441 -1.229935 2.318923 7 1 0 0.263680 1.221261 2.320057 8 1 0 1.517626 2.509543 0.595644 9 6 0 2.326357 -0.768897 -0.476066 10 1 0 1.954994 -1.130987 -1.457280 11 1 0 3.373362 -1.132978 -0.401894 12 6 0 2.328038 0.774162 -0.470929 13 1 0 1.964904 1.143447 -1.452477 14 1 0 3.375250 1.135570 -0.386431 15 6 0 -2.483624 -0.000940 0.348841 16 6 0 -1.134121 0.673252 -1.372588 17 6 0 -1.133994 -0.672184 -1.373633 18 1 0 -3.576658 -0.001002 0.257953 19 1 0 -0.669119 1.450733 -1.936815 20 1 0 -0.668997 -1.448719 -1.939165 21 1 0 -2.072479 -0.001670 1.367293 22 8 0 -1.964662 -1.167223 -0.356350 23 8 0 -1.964961 1.166544 -0.354595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.439954 1.461884 0.000000 4 C 2.841956 2.439952 1.341179 0.000000 5 H 1.088787 2.126800 3.443952 3.930637 0.000000 6 H 2.127777 1.087732 2.183234 3.390225 2.491130 7 H 3.390224 2.183245 1.087729 2.127765 4.302186 8 H 3.930628 3.443952 2.126802 1.088788 5.019224 9 C 1.499749 2.502189 2.918350 2.575766 2.192224 10 H 2.130852 3.220809 3.699790 3.314883 2.504872 11 H 2.128811 3.213319 3.694868 3.315867 2.507858 12 C 2.575756 2.918310 2.502161 1.499740 3.542721 13 H 3.319931 3.705554 3.224301 2.131255 4.208068 14 H 3.310766 3.688936 3.209698 2.128382 4.202188 15 C 4.257949 3.609714 3.606699 4.254718 4.736339 16 C 3.920179 3.791353 3.520586 3.396083 4.589164 17 C 3.397933 3.522102 3.789341 3.919037 3.782753 18 H 5.304430 4.660964 4.657944 5.301050 5.696120 19 H 4.419178 4.375729 3.859850 3.359169 5.185434 20 H 3.360675 3.860649 4.374169 4.419189 3.512962 21 H 3.938378 3.012141 3.008847 3.934844 4.455051 22 O 3.626782 3.416709 3.881654 4.445794 3.858161 23 O 4.447867 3.884612 3.414697 3.623552 5.157186 6 7 8 9 10 6 H 0.000000 7 H 2.451205 0.000000 8 H 4.302192 2.491115 0.000000 9 C 3.500187 4.004206 3.542708 0.000000 10 H 4.136087 4.760450 4.202291 1.109866 0.000000 11 H 4.127998 4.756214 4.207945 1.110980 1.767940 12 C 4.004171 3.500153 2.192235 1.543069 2.177532 13 H 4.767348 4.139110 2.502214 2.177405 2.274461 14 H 4.749146 4.124838 2.510586 2.176053 2.881167 15 C 3.602295 3.595435 4.730057 4.940258 4.923455 16 C 4.384309 3.986200 3.778580 3.854667 3.578419 17 C 3.989799 4.379723 4.586123 3.576173 3.123995 18 H 4.534098 4.527073 5.689341 5.997835 5.900683 19 H 5.116646 4.363913 3.509456 4.004176 3.712304 20 H 4.365973 5.112695 5.184053 3.402200 2.686726 21 H 2.811318 2.803740 4.448650 4.830773 5.047188 22 O 3.486646 4.222975 5.152789 4.311129 4.071493 23 O 4.229401 3.481896 3.851625 4.709151 4.675533 11 12 13 14 15 11 H 0.000000 12 C 2.175925 0.000000 13 H 2.875690 1.109809 0.000000 14 H 2.268601 1.111039 1.767934 0.000000 15 C 6.012437 4.942155 4.933941 6.013209 0.000000 16 C 4.951982 3.579067 3.135510 4.639038 2.288888 17 C 4.633883 3.859075 3.592479 4.957401 2.288883 18 H 7.072450 5.999798 5.911365 7.073616 1.096806 19 H 5.037182 3.404339 2.695753 4.342803 3.259449 20 H 4.336308 4.009880 3.727415 5.044349 3.259433 21 H 5.836700 4.831721 5.055972 5.834947 1.098311 22 O 5.338328 4.712682 4.688516 5.815360 1.458367 23 O 5.812722 4.312464 4.080407 5.340396 1.458373 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 3.013182 3.013165 0.000000 19 H 1.067266 2.245007 3.921521 0.000000 20 H 2.245019 1.067265 3.921441 2.899453 0.000000 21 H 2.973715 2.973722 1.869007 3.872470 3.872515 22 O 2.260506 1.403545 2.082300 3.321144 2.064773 23 O 1.403546 2.260501 2.082293 2.064798 3.321142 21 22 23 21 H 0.000000 22 O 2.083527 0.000000 23 O 2.083550 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7490035 0.7994270 0.7733201 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7112641746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000364 0.000001 0.000175 Rot= 1.000000 -0.000002 -0.000032 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559799003098E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.32D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.42D-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 0.000229788 0.000000184 0.000112631 2 6 0.000242105 0.000000465 0.000123798 3 6 0.000233025 0.000000381 0.000117076 4 6 0.000221574 0.000000676 0.000107767 5 1 0.000020789 0.000000304 0.000010548 6 1 0.000022762 0.000000217 0.000011630 7 1 0.000020563 0.000000029 0.000010383 8 1 0.000019010 -0.000000013 0.000009341 9 6 0.000178231 -0.000000744 0.000075988 10 1 0.000010579 0.000001742 0.000009791 11 1 0.000012911 -0.000000660 0.000000564 12 6 0.000196503 0.000000134 0.000089543 13 1 0.000015863 0.000000869 0.000008506 14 1 0.000016515 -0.000000937 0.000005934 15 6 -0.000136739 -0.000000288 -0.000040455 16 6 -0.000317613 -0.000000504 -0.000170624 17 6 -0.000319428 -0.000000854 -0.000171732 18 1 -0.000004248 0.000000072 0.000008023 19 1 -0.000032723 -0.000001130 -0.000016584 20 1 -0.000033128 0.000001138 -0.000016696 21 1 -0.000004520 -0.000000131 -0.000015331 22 8 -0.000297909 0.000004046 -0.000135992 23 8 -0.000293911 -0.000004994 -0.000134110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319428 RMS 0.000111126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007359325 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 10.57132 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531825 -1.421036 0.613702 2 6 0 0.854645 -0.733305 1.544934 3 6 0 0.851037 0.728567 1.545931 4 6 0 1.527112 1.420905 0.617313 5 1 0 1.537072 -2.509656 0.595093 6 1 0 0.281946 -1.229839 2.325077 7 1 0 0.273887 1.221221 2.325250 8 1 0 1.527076 2.509563 0.600225 9 6 0 2.333850 -0.768877 -0.472876 10 1 0 1.959332 -1.130204 -1.453218 11 1 0 3.380780 -1.133711 -0.401827 12 6 0 2.336514 0.774173 -0.467020 13 1 0 1.972913 1.144037 -1.448203 14 1 0 3.383954 1.134981 -0.382941 15 6 0 -2.489539 -0.000952 0.347222 16 6 0 -1.147452 0.673224 -1.379983 17 6 0 -1.147419 -0.672219 -1.381083 18 1 0 -3.583004 -0.000945 0.261826 19 1 0 -0.684701 1.450659 -1.946151 20 1 0 -0.684829 -1.448728 -1.948647 21 1 0 -2.073184 -0.001742 1.363584 22 8 0 -1.974150 -1.167236 -0.360622 23 8 0 -1.974304 1.166520 -0.358788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439942 1.461877 0.000000 4 C 2.841946 2.439941 1.341172 0.000000 5 H 1.088792 2.126812 3.443955 3.930636 0.000000 6 H 2.127806 1.087729 2.183183 3.390183 2.491208 7 H 3.390180 2.183196 1.087726 2.127791 4.302153 8 H 3.930624 3.443955 2.126813 1.088792 5.019231 9 C 1.499735 2.502172 2.918331 2.575748 2.192195 10 H 2.130611 3.219748 3.698411 3.313920 2.505347 11 H 2.128964 3.214274 3.696138 3.316744 2.507255 12 C 2.575738 2.918284 2.502138 1.499723 3.542700 13 H 3.320483 3.705915 3.224292 2.131138 4.208858 14 H 3.310121 3.688441 3.209578 2.128408 4.201298 15 C 4.273057 3.626903 3.623335 4.269440 4.750646 16 C 3.941982 3.813378 3.543726 3.420747 4.608504 17 C 3.423191 3.545922 3.810963 3.940542 3.806302 18 H 5.319958 4.677120 4.673525 5.316138 5.711382 19 H 4.439872 4.396244 3.882596 3.385905 5.203680 20 H 3.388207 3.884188 4.394494 4.439777 3.540201 21 H 3.946239 3.023285 3.019548 3.942458 4.462528 22 O 3.647681 3.438244 3.900089 4.462472 3.878680 23 O 4.464765 3.903389 3.435449 3.643817 5.172419 6 7 8 9 10 6 H 0.000000 7 H 2.451073 0.000000 8 H 4.302161 2.491188 0.000000 9 C 3.500190 4.004178 3.542682 0.000000 10 H 4.135102 4.758860 4.201354 1.109906 0.000000 11 H 4.128924 4.757671 4.208773 1.110952 1.768035 12 C 4.004138 3.500150 2.192208 1.543064 2.177500 13 H 4.767840 4.139033 2.501897 2.177333 2.274287 14 H 4.748493 4.124834 2.510794 2.176117 2.882032 15 C 3.619835 3.611485 4.743405 4.952509 4.930442 16 C 4.403668 4.006152 3.800850 3.875817 3.593024 17 C 4.011190 4.397968 4.604588 3.599085 3.141155 18 H 4.550278 4.541698 5.703515 6.011544 5.910507 19 H 5.134478 4.383652 3.535147 4.025982 3.727566 20 H 4.387172 5.129713 5.201666 3.428194 2.708965 21 H 2.824771 2.815880 4.455473 4.835600 5.046681 22 O 3.508115 4.239375 5.167267 4.327834 4.082575 23 O 4.246921 3.501630 3.870804 4.724295 4.684679 11 12 13 14 15 11 H 0.000000 12 C 2.175951 0.000000 13 H 2.874913 1.109831 0.000000 14 H 2.268773 1.111028 1.768023 0.000000 15 C 6.025351 4.955260 4.944495 6.026725 0.000000 16 C 4.972593 3.603014 3.156421 4.662719 2.288875 17 C 4.655803 3.881411 3.611061 4.979519 2.288870 18 H 7.086457 6.014376 5.924812 7.088340 1.096794 19 H 5.058857 3.431210 2.721191 4.370039 3.259475 20 H 4.361314 4.032991 3.746527 5.067739 3.259455 21 H 5.843265 4.837209 5.058642 5.841476 1.098337 22 O 5.355193 4.728870 4.701501 5.831808 1.458385 23 O 5.828365 4.329989 4.094857 5.358406 1.458393 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 3.013629 3.013608 0.000000 19 H 1.067282 2.244999 3.922050 0.000000 20 H 2.245011 1.067279 3.921949 2.899387 0.000000 21 H 2.973166 2.973176 1.869072 3.871912 3.871972 22 O 2.260490 1.403519 2.082328 3.321137 2.064802 23 O 1.403519 2.260484 2.082319 2.064832 3.321132 21 22 23 21 H 0.000000 22 O 2.083523 0.000000 23 O 2.083550 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463727 0.7922801 0.7671406 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2104178311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000362 0.000001 0.000171 Rot= 1.000000 -0.000003 -0.000030 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560437997719E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.95D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.24D-08 Max=6.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196608 0.000000302 0.000095840 2 6 0.000206975 0.000000554 0.000105874 3 6 0.000194547 0.000000455 0.000096689 4 6 0.000185153 0.000000723 0.000089149 5 1 0.000017974 0.000000381 0.000009121 6 1 0.000019772 0.000000261 0.000009983 7 1 0.000016755 0.000000083 0.000008313 8 1 0.000015518 0.000000027 0.000007467 9 6 0.000148087 -0.000000917 0.000061615 10 1 0.000008256 0.000002285 0.000009068 11 1 0.000009673 -0.000000773 -0.000000625 12 6 0.000172692 -0.000000218 0.000079854 13 1 0.000015348 0.000001271 0.000007147 14 1 0.000014705 -0.000001342 0.000006628 15 6 -0.000115799 -0.000000383 -0.000035263 16 6 -0.000271029 -0.000000586 -0.000143917 17 6 -0.000273232 -0.000000963 -0.000145340 18 1 -0.000002765 0.000000084 0.000006508 19 1 -0.000028243 -0.000001146 -0.000013711 20 1 -0.000028731 0.000001209 -0.000013826 21 1 -0.000004472 -0.000000169 -0.000013728 22 8 -0.000251346 0.000003816 -0.000114623 23 8 -0.000246444 -0.000004953 -0.000112224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273232 RMS 0.000094189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008389905 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 10.82919 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541656 -1.421002 0.618591 2 6 0 0.865030 -0.733264 1.550211 3 6 0 0.860609 0.728600 1.550604 4 6 0 1.536247 1.420928 0.621670 5 1 0 1.547921 -2.509633 0.600709 6 1 0 0.293759 -1.229729 2.331440 7 1 0 0.283547 1.221198 2.330018 8 1 0 1.536064 2.509587 0.604439 9 6 0 2.341099 -0.768850 -0.469874 10 1 0 1.962703 -1.128985 -1.449217 11 1 0 3.387840 -1.134861 -0.402691 12 6 0 2.345379 0.774188 -0.462838 13 1 0 1.982332 1.145067 -1.443861 14 1 0 3.393130 1.133946 -0.378162 15 6 0 -2.495436 -0.000972 0.345605 16 6 0 -1.160824 0.673184 -1.387378 17 6 0 -1.160931 -0.672266 -1.388563 18 1 0 -3.589299 -0.000861 0.265594 19 1 0 -0.700355 1.450572 -1.955497 20 1 0 -0.700856 -1.448755 -1.958220 21 1 0 -2.073995 -0.001856 1.359894 22 8 0 -1.983599 -1.167257 -0.364846 23 8 0 -1.983539 1.166489 -0.362888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 1.461871 0.000000 4 C 2.841937 2.439931 1.341165 0.000000 5 H 1.088796 2.126824 3.443959 3.930634 0.000000 6 H 2.127835 1.087725 2.183134 3.390143 2.491286 7 H 3.390139 2.183150 1.087722 2.127817 4.302122 8 H 3.930619 3.443959 2.126824 1.088796 5.019235 9 C 1.499723 2.502157 2.918311 2.575729 2.192170 10 H 2.130349 3.218393 3.696507 3.312475 2.506079 11 H 2.129152 3.215537 3.697938 3.318097 2.506414 12 C 2.575718 2.918255 2.502114 1.499708 3.542676 13 H 3.321538 3.706880 3.224675 2.131081 4.210203 14 H 3.308963 3.687328 3.209066 2.128388 4.199840 15 C 4.288253 3.644181 3.639688 4.283979 4.765206 16 C 3.963953 3.835572 3.566651 3.445226 4.628186 17 C 3.448659 3.569963 3.832460 3.961977 3.830274 18 H 5.335551 4.693368 4.688821 5.330994 5.726890 19 H 4.460772 4.416963 3.905201 3.412485 5.222275 20 H 3.416078 3.908071 4.414850 4.460442 3.567994 21 H 3.954294 3.034641 3.030154 3.950081 4.470300 22 O 3.668645 3.459838 3.918257 4.478976 3.899475 23 O 4.481676 3.922163 3.455774 3.663739 5.187833 6 7 8 9 10 6 H 0.000000 7 H 2.450949 0.000000 8 H 4.302132 2.491258 0.000000 9 C 3.500196 4.004149 3.542651 0.000000 10 H 4.133872 4.756632 4.199849 1.109952 0.000000 11 H 4.130110 4.759764 4.210153 1.110921 1.768125 12 C 4.004101 3.500145 2.192186 1.543060 2.177488 13 H 4.769049 4.139303 2.501320 2.177255 2.274143 14 H 4.747105 4.124483 2.511291 2.176192 2.883425 15 C 3.637717 3.626891 4.756352 4.964545 4.936477 16 C 4.423403 4.025613 3.822684 3.896759 3.606668 17 C 4.033027 4.415831 4.622772 3.621813 3.157430 18 H 4.566834 4.555679 5.717211 6.024976 5.919288 19 H 5.152679 4.402989 3.560386 4.047635 3.741966 20 H 4.408902 5.146522 5.219148 3.454119 2.730547 21 H 2.838632 2.827544 4.462128 4.840391 5.045439 22 O 3.529903 4.255227 5.181382 4.344280 4.092753 23 O 4.264663 3.520570 3.889375 4.739143 4.692776 11 12 13 14 15 11 H 0.000000 12 C 2.175962 0.000000 13 H 2.873597 1.109846 0.000000 14 H 2.268946 1.111025 1.768103 0.000000 15 C 6.038094 4.968696 4.956410 6.040453 0.000000 16 C 4.992892 3.627455 3.178882 4.687143 2.288866 17 C 4.677313 3.904280 3.631234 5.002278 2.288859 18 H 7.100213 6.029238 5.939567 7.103275 1.096786 19 H 5.080256 3.458615 2.748074 4.398278 3.259504 20 H 4.385845 4.056747 3.767224 5.091920 3.259479 21 H 5.849961 4.843084 5.062634 5.848105 1.098360 22 O 5.371670 4.745404 4.715901 5.848497 1.458402 23 O 5.843758 4.347806 4.110607 5.376789 1.458413 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 3.013991 3.013965 0.000000 19 H 1.067298 2.244992 3.922486 0.000000 20 H 2.245007 1.067293 3.922352 2.899329 0.000000 21 H 2.972720 2.972734 1.869128 3.871467 3.871552 22 O 2.260476 1.403494 2.082356 3.321132 2.064827 23 O 1.403492 2.260467 2.082345 2.064865 3.321124 21 22 23 21 H 0.000000 22 O 2.083521 0.000000 23 O 2.083553 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7438198 0.7852276 0.7610155 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7141266087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000360 0.000001 0.000169 Rot= 1.000000 -0.000005 -0.000029 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560978081934E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.10D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.91D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.16D-08 Max=6.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168358 0.000000488 0.000081414 2 6 0.000176422 0.000000799 0.000090631 3 6 0.000158495 0.000000493 0.000077369 4 6 0.000151626 0.000000826 0.000071758 5 1 0.000015746 0.000000565 0.000008024 6 1 0.000017395 0.000000393 0.000008601 7 1 0.000013029 0.000000112 0.000006238 8 1 0.000012183 0.000000031 0.000005639 9 6 0.000119008 -0.000001187 0.000046862 10 1 0.000005708 0.000003385 0.000009268 11 1 0.000005614 -0.000000813 -0.000002435 12 6 0.000154137 -0.000000807 0.000072862 13 1 0.000015782 0.000001725 0.000006296 14 1 0.000013016 -0.000002159 0.000007920 15 6 -0.000096083 -0.000000551 -0.000029929 16 6 -0.000229558 -0.000000731 -0.000120185 17 6 -0.000232377 -0.000001135 -0.000122128 18 1 -0.000001259 0.000000098 0.000005363 19 1 -0.000024274 -0.000001161 -0.000011153 20 1 -0.000024895 0.000001326 -0.000011264 21 1 -0.000004224 -0.000000232 -0.000012396 22 8 -0.000210098 0.000003623 -0.000095992 23 8 -0.000203752 -0.000005087 -0.000092764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232377 RMS 0.000079137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 22 Maximum DWI gradient std dev = 0.010165369 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 11.08704 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551681 -1.420953 0.623624 2 6 0 0.875594 -0.733200 1.555617 3 6 0 0.869724 0.728656 1.554932 4 6 0 1.545024 1.420966 0.625745 5 1 0 1.559376 -2.509595 0.606773 6 1 0 0.306187 -1.229589 2.338250 7 1 0 0.292153 1.221206 2.333994 8 1 0 1.544197 2.509619 0.607994 9 6 0 2.347794 -0.768808 -0.467273 10 1 0 1.963997 -1.126902 -1.445329 11 1 0 3.394125 -1.136831 -0.405505 12 6 0 2.354929 0.774206 -0.458154 13 1 0 1.994328 1.146943 -1.439381 14 1 0 3.403150 1.132037 -0.370992 15 6 0 -2.501229 -0.001008 0.344040 16 6 0 -1.174204 0.673123 -1.394761 17 6 0 -1.174534 -0.672333 -1.396087 18 1 0 -3.595462 -0.000730 0.269362 19 1 0 -0.716032 1.450464 -1.964831 20 1 0 -0.717136 -1.448812 -1.967936 21 1 0 -2.074775 -0.002048 1.356253 22 8 0 -1.992989 -1.167295 -0.369018 23 8 0 -1.992591 1.166444 -0.366854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439921 1.461867 0.000000 4 C 2.841927 2.439924 1.341161 0.000000 5 H 1.088800 2.126839 3.443964 3.930633 0.000000 6 H 2.127866 1.087722 2.183090 3.390107 2.491367 7 H 3.390100 2.183111 1.087719 2.127841 4.302095 8 H 3.930610 3.443965 2.126837 1.088798 5.019237 9 C 1.499716 2.502144 2.918287 2.575701 2.192149 10 H 2.130032 3.216411 3.693520 3.310063 2.507325 11 H 2.129421 3.217440 3.700805 3.320388 2.505093 12 C 2.575689 2.918215 2.502084 1.499694 3.542643 13 H 3.323555 3.708978 3.225773 2.131128 4.212624 14 H 3.306805 3.685034 3.207826 2.128286 4.197262 15 C 4.303543 3.661550 3.655405 4.298084 4.780224 16 C 3.986161 3.857997 3.589068 3.469281 4.648472 17 C 3.474465 3.594340 3.853605 3.983177 3.855028 18 H 5.351226 4.709703 4.703465 5.345356 5.742875 19 H 4.481926 4.437929 3.927386 3.438652 5.241441 20 H 3.444487 3.932469 4.435097 4.481090 3.596789 21 H 3.962476 3.046146 3.040308 3.957468 4.478456 22 O 3.689764 3.481583 3.935903 4.495128 3.920871 23 O 4.498614 3.940942 3.475308 3.683036 5.203622 6 7 8 9 10 6 H 0.000000 7 H 2.450838 0.000000 8 H 4.302107 2.491325 0.000000 9 C 3.500205 4.004112 3.542605 0.000000 10 H 4.132111 4.753100 4.197220 1.110012 0.000000 11 H 4.131846 4.763132 4.212602 1.110884 1.768219 12 C 4.004049 3.500135 2.192172 1.543057 2.177511 13 H 4.771605 4.140203 2.500250 2.177162 2.274056 14 H 4.744307 4.123495 2.512341 2.176294 2.885856 15 C 3.656210 3.640976 4.768479 4.976019 4.940416 16 C 4.443787 4.044034 3.843624 3.917125 3.618142 17 C 4.055656 4.432851 4.640329 3.644008 3.171660 18 H 4.584023 4.568302 5.729976 6.037787 5.925877 19 H 5.171472 4.421413 3.584672 4.068769 3.754365 20 H 4.431533 5.162776 5.236241 3.479683 2.750493 21 H 2.853096 2.838076 4.468257 4.844821 5.042403 22 O 3.552378 4.270021 5.194798 4.360143 4.100952 23 O 4.282866 3.538027 3.906829 4.753338 4.698630 11 12 13 14 15 11 H 0.000000 12 C 2.175951 0.000000 13 H 2.871229 1.109852 0.000000 14 H 2.269148 1.111039 1.768179 0.000000 15 C 6.050380 4.982644 4.970756 6.054482 0.000000 16 C 5.012403 3.652701 3.204074 4.712841 2.288859 17 C 4.697835 3.928015 3.654220 5.026108 2.288851 18 H 7.113403 6.044581 5.956737 7.118553 1.096779 19 H 5.100881 3.486862 2.777459 4.428248 3.259537 20 H 4.409193 4.081523 3.790693 5.117398 3.259502 21 H 5.856653 4.849425 5.068861 5.854672 1.098380 22 O 5.387323 4.762537 4.732872 5.865599 1.458418 23 O 5.858607 4.366133 4.128707 5.395852 1.458433 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 3.014279 3.014244 0.000000 19 H 1.067315 2.244986 3.922844 0.000000 20 H 2.245006 1.067307 3.922653 2.899278 0.000000 21 H 2.972366 2.972388 1.869178 3.871120 3.871246 22 O 2.260464 1.403470 2.082384 3.321130 2.064847 23 O 1.403465 2.260451 2.082370 2.064897 3.321116 21 22 23 21 H 0.000000 22 O 2.083518 0.000000 23 O 2.083561 2.333740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413554 0.7782977 0.7549713 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2245037314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000357 0.000002 0.000166 Rot= 1.000000 -0.000008 -0.000027 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561431619773E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.08D-08 Max=5.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146260 0.000000852 0.000069244 2 6 0.000151408 0.000001465 0.000078870 3 6 0.000123743 0.000000349 0.000058368 4 6 0.000120279 0.000000967 0.000054315 5 1 0.000014321 0.000001078 0.000007344 6 1 0.000015974 0.000000772 0.000007496 7 1 0.000009231 0.000000010 0.000003880 8 1 0.000008810 -0.000000151 0.000003658 9 6 0.000089289 -0.000001571 0.000029450 10 1 0.000002933 0.000005966 0.000012041 11 1 -0.000001291 -0.000000304 -0.000005542 12 6 0.000143223 -0.000001896 0.000069286 13 1 0.000018301 0.000001861 0.000007293 14 1 0.000010241 -0.000004201 0.000010281 15 6 -0.000077729 -0.000000867 -0.000024659 16 6 -0.000192870 -0.000000988 -0.000099146 17 6 -0.000196735 -0.000001414 -0.000101989 18 1 0.000000256 0.000000119 0.000004517 19 1 -0.000020784 -0.000001152 -0.000008892 20 1 -0.000021627 0.000001519 -0.000008977 21 1 -0.000003836 -0.000000345 -0.000011322 22 8 -0.000174098 0.000003399 -0.000080083 23 8 -0.000165298 -0.000005469 -0.000075434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196735 RMS 0.000066051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 22 Maximum DWI gradient std dev = 0.016423032 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 11.34480 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562046 -1.420871 0.628953 2 6 0 0.886484 -0.733085 1.561297 3 6 0 0.877852 0.728756 1.558552 4 6 0 1.553002 1.421032 0.629234 5 1 0 1.572076 -2.509523 0.613795 6 1 0 0.319901 -1.229377 2.346035 7 1 0 0.298584 1.221267 2.336376 8 1 0 1.550552 2.509663 0.610213 9 6 0 2.353170 -0.768733 -0.465577 10 1 0 1.960681 -1.123005 -1.441685 11 1 0 3.398615 -1.140493 -0.412571 12 6 0 2.365730 0.774220 -0.452505 13 1 0 2.011369 1.150544 -1.434631 14 1 0 3.414744 1.128297 -0.359078 15 6 0 -2.506750 -0.001078 0.342603 16 6 0 -1.187396 0.673028 -1.402029 17 6 0 -1.188104 -0.672435 -1.403610 18 1 0 -3.601328 -0.000514 0.273221 19 1 0 -0.731473 1.450318 -1.974004 20 1 0 -0.733613 -1.448915 -1.977794 21 1 0 -2.075343 -0.002395 1.352733 22 8 0 -2.002214 -1.167364 -0.373107 23 8 0 -2.001244 1.166368 -0.370573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341156 0.000000 3 C 2.439912 1.461869 0.000000 4 C 2.841918 2.439920 1.341158 0.000000 5 H 1.088803 2.126859 3.443975 3.930632 0.000000 6 H 2.127901 1.087721 2.183054 3.390076 2.491459 7 H 3.390062 2.183086 1.087717 2.127863 4.302076 8 H 3.930596 3.443975 2.126853 1.088800 5.019233 9 C 1.499718 2.502130 2.918241 2.575646 2.192145 10 H 2.129595 3.213072 3.688219 3.305606 2.509669 11 H 2.129875 3.220704 3.705896 3.324614 2.502781 12 C 2.575633 2.918139 2.502039 1.499684 3.542576 13 H 3.327529 3.713356 3.228299 2.131386 4.217240 14 H 3.302567 3.680310 3.205114 2.128036 4.192331 15 C 4.318902 3.679006 3.669704 4.311165 4.796109 16 C 4.008583 3.880649 3.610180 3.492180 4.669781 17 C 3.500685 3.619153 3.873747 4.003588 3.881160 18 H 5.366973 4.726125 4.716669 5.358606 5.759794 19 H 4.503259 4.459079 3.948359 3.463602 5.261499 20 H 3.473610 3.957561 4.454752 4.501311 3.627316 21 H 3.970709 3.057749 3.049312 3.964150 4.487247 22 O 3.711110 3.503583 3.952387 4.510437 3.943464 23 O 4.515518 3.959675 3.493169 3.700964 5.220131 6 7 8 9 10 6 H 0.000000 7 H 2.450756 0.000000 8 H 4.302093 2.491391 0.000000 9 C 3.500219 4.004043 3.542513 0.000000 10 H 4.129200 4.746780 4.192227 1.110110 0.000000 11 H 4.134765 4.769152 4.217234 1.110842 1.768343 12 C 4.003954 3.500114 2.192179 1.543059 2.177614 13 H 4.776874 4.142358 2.498188 2.177044 2.274125 14 H 4.738598 4.121234 2.514540 2.176466 2.890449 15 C 3.675924 3.652281 4.778822 4.986108 4.939670 16 C 4.465319 4.060095 3.862473 3.935889 3.624595 17 C 4.079718 4.447903 4.656336 3.664669 3.181086 18 H 4.602467 4.578064 5.740768 6.049134 5.927633 19 H 5.191232 4.437663 3.606664 4.088345 3.762053 20 H 4.455736 5.177582 5.252192 3.503952 2.766378 21 H 2.868681 2.846125 4.473129 4.848221 5.035278 22 O 3.576283 4.282584 5.206687 4.374565 4.104675 23 O 4.302009 3.552435 3.921943 4.765980 4.699506 11 12 13 14 15 11 H 0.000000 12 C 2.175907 0.000000 13 H 2.866690 1.109848 0.000000 14 H 2.269478 1.111094 1.768268 0.000000 15 C 6.061509 4.997434 4.989809 6.068932 0.000000 16 C 5.029849 3.679203 3.234374 4.740750 2.288855 17 C 4.715848 3.953118 3.682504 5.051721 2.288844 18 H 7.125241 6.060749 5.978634 7.134374 1.096775 19 H 5.119375 3.516353 2.811400 4.461256 3.259575 20 H 4.429487 4.107890 3.819311 5.145010 3.259523 21 H 5.863086 4.856454 5.079358 5.860872 1.098398 22 O 5.401040 4.780689 4.754827 5.883340 1.458431 23 O 5.872125 4.385312 4.151329 5.416135 1.458454 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 3.014497 3.014447 0.000000 19 H 1.067333 2.244981 3.923137 0.000000 20 H 2.245009 1.067319 3.922846 2.899236 0.000000 21 H 2.972098 2.972133 1.869220 3.870858 3.871055 22 O 2.260454 1.403448 2.082413 3.321131 2.064858 23 O 1.403437 2.260434 2.082392 2.064930 3.321107 21 22 23 21 H 0.000000 22 O 2.083513 0.000000 23 O 2.083575 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7390233 0.7715964 0.7491032 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7493157512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000349 0.000003 0.000163 Rot= 1.000000 -0.000015 -0.000024 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561814306676E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.00D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134200 0.000001759 0.000058270 2 6 0.000134310 0.000003549 0.000072598 3 6 0.000088079 -0.000000690 0.000038233 4 6 0.000091002 0.000000978 0.000033056 5 1 0.000014268 0.000002761 0.000007227 6 1 0.000016458 0.000001994 0.000006472 7 1 0.000005276 -0.000000760 0.000000340 8 1 0.000005088 -0.000001253 0.000001023 9 6 0.000056642 -0.000001729 0.000003200 10 1 0.000001178 0.000013238 0.000023886 11 1 -0.000018480 0.000003087 -0.000011497 12 6 0.000146689 -0.000004142 0.000069579 13 1 0.000026489 -0.000000550 0.000016322 14 1 0.000000358 -0.000010535 0.000014411 15 6 -0.000061038 -0.000001487 -0.000019589 16 6 -0.000160911 -0.000001446 -0.000080710 17 6 -0.000166633 -0.000001885 -0.000085240 18 1 0.000001645 0.000000142 0.000003922 19 1 -0.000017745 -0.000001044 -0.000006996 20 1 -0.000018975 0.000001823 -0.000006995 21 1 -0.000003319 -0.000000553 -0.000010399 22 8 -0.000143919 0.000002940 -0.000067194 23 8 -0.000130664 -0.000006197 -0.000059920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166633 RMS 0.000055754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 26 Maximum DWI gradient std dev = 0.049709775 at pt 78 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25735 NET REACTION COORDINATE UP TO THIS POINT = 11.60215 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001378 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018405 -1.353138 0.272597 2 6 0 0.637918 -0.700753 1.450535 3 6 0 0.635547 0.695890 1.452371 4 6 0 1.013703 1.352392 0.275643 5 1 0 0.876236 -2.429379 0.181599 6 1 0 0.189085 -1.256136 2.268855 7 1 0 0.184955 1.247766 2.272019 8 1 0 0.869091 2.428666 0.188009 9 6 0 2.120168 -0.768944 -0.580184 10 1 0 2.059181 -1.151605 -1.616090 11 1 0 3.092358 -1.135700 -0.187915 12 6 0 2.119254 0.773834 -0.576357 13 1 0 2.061750 1.161730 -1.610447 14 1 0 3.089521 1.139673 -0.178460 15 6 0 -2.365268 -0.000793 0.323641 16 6 0 -0.571828 0.707514 -0.947546 17 6 0 -0.572023 -0.705945 -0.949315 18 1 0 -3.410896 -0.001038 -0.008823 19 1 0 -0.273063 1.408691 -1.705762 20 1 0 -0.271514 -1.406307 -1.707373 21 1 0 -2.199435 -0.001685 1.408926 22 8 0 -1.710829 -1.163996 -0.249557 23 8 0 -1.711935 1.163658 -0.247835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399255 0.000000 3 C 2.395196 1.396646 0.000000 4 C 2.705536 2.395202 1.399530 0.000000 5 H 1.089398 2.157579 3.382322 3.785438 0.000000 6 H 2.163845 1.086070 2.162494 3.384864 2.491047 7 H 3.384823 2.162576 1.086013 2.164090 4.285922 8 H 3.785696 3.382407 2.157700 1.089476 4.858055 9 C 1.510762 2.515062 2.912235 2.541018 2.210142 10 H 2.165865 3.409904 3.854273 3.307821 2.502749 11 H 2.135563 2.982947 3.475799 3.275102 2.592555 12 C 2.540985 2.911538 2.514597 1.510919 3.518546 13 H 3.310436 3.855613 3.410559 2.166123 4.184845 14 H 3.272168 3.471477 2.979688 2.135527 4.215022 15 C 3.644268 3.283133 3.280898 3.640174 4.052846 16 C 2.874696 3.032737 2.686538 2.103799 3.634826 17 C 2.107460 2.687613 3.031742 2.872595 2.519255 18 H 4.639621 4.360301 4.358268 4.635707 4.930781 19 H 3.634487 3.904081 3.362656 2.363240 4.428747 20 H 2.363683 3.361139 3.902047 3.632431 2.435615 21 H 3.670444 2.922499 2.919866 3.666349 4.106067 22 O 2.785164 2.936242 3.444011 3.745814 2.912043 23 O 3.749649 3.447071 2.936014 2.781861 4.448928 6 7 8 9 10 6 H 0.000000 7 H 2.503907 0.000000 8 H 4.286035 2.491118 0.000000 9 C 3.476127 3.993398 3.518526 0.000000 10 H 4.312886 4.938329 4.182036 1.106007 0.000000 11 H 3.805157 4.492792 4.217694 1.110647 1.762779 12 C 3.992689 3.475539 2.210347 1.542783 2.189056 13 H 4.939831 4.313155 2.502400 2.189144 2.313343 14 H 4.487959 3.801715 2.593475 2.178037 2.894535 15 C 3.447385 3.443649 4.047437 4.639622 4.966153 16 C 3.844495 3.351148 2.515571 3.092204 3.290210 17 C 3.352404 3.842785 3.632644 2.718110 2.750715 18 H 4.441053 4.437556 4.925495 5.613270 5.816258 19 H 4.807542 4.007296 2.435412 3.425868 3.464465 20 H 4.005632 4.805000 4.427242 2.719729 2.346347 21 H 2.831634 2.826902 4.100378 4.817075 5.348724 22 O 3.156036 3.971012 4.444623 3.865478 4.010055 23 O 3.975300 3.155143 2.907215 4.304697 4.631833 11 12 13 14 15 11 H 0.000000 12 C 2.178104 0.000000 13 H 2.892046 1.105943 0.000000 14 H 2.275395 1.110666 1.762778 0.000000 15 C 5.597802 4.639072 4.968968 5.595310 0.000000 16 C 4.171419 2.717370 2.753449 3.766129 2.309555 17 C 3.767241 3.093835 3.295764 4.172221 2.309412 18 H 6.603926 5.612939 5.819543 6.601926 1.097210 19 H 4.483730 2.720621 2.349771 3.702970 3.237660 20 H 3.701028 3.427533 3.471069 4.485102 3.237946 21 H 5.642602 4.816000 5.350499 5.638754 1.097882 22 O 4.803665 4.304825 4.636094 5.324970 1.452545 23 O 5.326525 3.864958 4.012158 4.802017 1.452369 16 17 18 19 20 16 C 0.000000 17 C 1.413460 0.000000 18 H 3.073037 3.072559 0.000000 19 H 1.075082 2.265673 3.835745 0.000000 20 H 2.266222 1.074925 3.836088 2.814998 0.000000 21 H 2.950428 2.950551 1.864846 3.924455 3.924431 22 O 2.299361 1.412923 2.073802 3.287312 2.062903 23 O 1.413332 2.299324 2.073672 2.062994 3.287824 21 22 23 21 H 0.000000 22 O 2.083331 0.000000 23 O 2.083396 2.327655 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575574 1.0843899 0.9967524 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2988878650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= -0.012744 -0.000019 -0.007444 Rot= 0.999999 0.000083 0.001650 -0.000034 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737252944623E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=7.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=6.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.21D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.86D-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 -0.010174765 0.002754121 -0.011350291 2 6 -0.001382093 0.005099378 0.003392672 3 6 -0.001361667 -0.005093543 0.003342681 4 6 -0.010175865 -0.002762400 -0.011363005 5 1 -0.000019059 0.000072246 0.000061391 6 1 0.000799192 -0.000159781 0.000282030 7 1 0.000797956 0.000162166 0.000281885 8 1 -0.000010725 -0.000074994 0.000061966 9 6 0.000706113 -0.000102929 0.000137342 10 1 0.000228956 0.000028747 -0.000024676 11 1 -0.000086107 -0.000049280 0.000178432 12 6 0.000684667 0.000116966 0.000152037 13 1 0.000209824 -0.000039143 -0.000032638 14 1 -0.000089737 0.000056473 0.000173385 15 6 0.000660799 -0.000002430 -0.000317246 16 6 0.010732468 0.007322711 0.009159979 17 6 0.010723355 -0.007325001 0.009112015 18 1 0.000063372 0.000000144 -0.000046922 19 1 -0.001130918 -0.000722679 -0.000891674 20 1 -0.001145660 0.000725718 -0.000919250 21 1 0.000006356 -0.000000384 -0.000016417 22 8 -0.000029558 0.000477774 -0.000681627 23 8 -0.000006902 -0.000483880 -0.000692069 ------------------------------------------------------------------- Cartesian Forces: Max 0.011363005 RMS 0.003943394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017794 at pt 42 Maximum DWI gradient std dev = 0.026558503 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006435 -1.349828 0.259508 2 6 0 0.636369 -0.694897 1.454336 3 6 0 0.634014 0.690031 1.456137 4 6 0 1.001745 1.349087 0.262533 5 1 0 0.876307 -2.428884 0.182632 6 1 0 0.200155 -1.258830 2.273406 7 1 0 0.196011 1.250496 2.276561 8 1 0 0.869274 2.428186 0.189085 9 6 0 2.121047 -0.769068 -0.579996 10 1 0 2.062370 -1.151095 -1.616616 11 1 0 3.091347 -1.136421 -0.185551 12 6 0 2.120106 0.773969 -0.576172 13 1 0 2.064721 1.161119 -1.611019 14 1 0 3.088472 1.140479 -0.176206 15 6 0 -2.364465 -0.000796 0.323261 16 6 0 -0.559370 0.715674 -0.936682 17 6 0 -0.559575 -0.714115 -0.938507 18 1 0 -3.410070 -0.001033 -0.009471 19 1 0 -0.288267 1.401016 -1.721118 20 1 0 -0.286904 -1.398550 -1.722982 21 1 0 -2.199347 -0.001687 1.408689 22 8 0 -1.710897 -1.163589 -0.250151 23 8 0 -1.711988 1.163245 -0.248435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411913 0.000000 3 C 2.394085 1.384930 0.000000 4 C 2.698921 2.394110 1.412187 0.000000 5 H 1.089589 2.163681 3.377595 3.780897 0.000000 6 H 2.171210 1.085900 2.157364 3.389305 2.489487 7 H 3.389244 2.157433 1.085846 2.171459 4.287794 8 H 3.781159 3.377684 2.163782 1.089678 4.857079 9 C 1.511427 2.519579 2.913087 2.539542 2.210423 10 H 2.162021 3.416481 3.856392 3.302580 2.505351 11 H 2.142541 2.985145 3.474126 3.277951 2.590835 12 C 2.539516 2.912388 2.519086 1.511595 3.518677 13 H 3.305102 3.857640 3.417059 2.162278 4.185407 14 H 3.275112 3.469882 2.981914 2.142531 4.214593 15 C 3.631380 3.281176 3.278952 3.627291 4.051912 16 C 2.854631 3.022660 2.674025 2.067948 3.633493 17 C 2.071656 2.675136 3.021689 2.852546 2.501828 18 H 4.625702 4.358652 4.356627 4.621787 4.929948 19 H 3.628536 3.915522 3.383940 2.366790 4.432677 20 H 2.367565 3.382737 3.913701 3.626622 2.458864 21 H 3.662668 2.919573 2.916960 3.658585 4.105380 22 O 2.770980 2.938470 3.441792 3.732935 2.912369 23 O 3.736759 3.444837 2.938234 2.767665 4.448424 6 7 8 9 10 6 H 0.000000 7 H 2.509331 0.000000 8 H 4.287913 2.489536 0.000000 9 C 3.474421 3.993034 3.518644 0.000000 10 H 4.314131 4.940421 4.182737 1.106331 0.000000 11 H 3.797427 4.488021 4.217153 1.109963 1.762656 12 C 3.992315 3.473802 2.210573 1.543042 2.189002 13 H 4.941813 4.314318 2.504980 2.189018 2.312222 14 H 4.483264 3.794008 2.591614 2.178377 2.894647 15 C 3.458756 3.455018 4.046606 4.639605 4.968217 16 C 3.844504 3.343885 2.498214 3.084854 3.289477 17 C 3.345190 3.842821 3.631409 2.705049 2.743243 18 H 4.452787 4.449280 4.924765 5.613256 5.818347 19 H 4.823853 4.029717 2.458425 3.437473 3.471266 20 H 4.028382 4.821513 4.431326 2.738776 2.364664 21 H 2.843546 2.838820 4.099774 4.817629 5.351247 22 O 3.166943 3.981002 4.444216 3.866296 4.013094 23 O 3.985275 3.166019 2.907647 4.305337 4.633991 11 12 13 14 15 11 H 0.000000 12 C 2.178413 0.000000 13 H 2.892163 1.106282 0.000000 14 H 2.276921 1.109970 1.762719 0.000000 15 C 5.595929 4.639032 4.970832 5.593433 0.000000 16 C 4.161994 2.704249 2.745725 3.750405 2.314984 17 C 3.751603 3.086483 3.294800 4.162796 2.314846 18 H 6.602162 5.612898 5.821417 6.600144 1.097270 19 H 4.496481 2.739407 2.367747 3.722498 3.233444 20 H 3.720885 3.439289 3.477727 4.498038 3.233741 21 H 5.640981 4.816533 5.352852 5.637150 1.097916 22 O 4.802755 4.305462 4.638051 5.324297 1.451909 23 O 5.325828 3.865733 4.014993 4.801057 1.451741 16 17 18 19 20 16 C 0.000000 17 C 1.429790 0.000000 18 H 3.082187 3.081706 0.000000 19 H 1.076351 2.271535 3.826373 0.000000 20 H 2.272101 1.076197 3.826661 2.799567 0.000000 21 H 2.950406 2.950548 1.864680 3.926257 3.926324 22 O 2.308455 1.414709 2.072837 3.280978 2.062084 23 O 1.415109 2.308406 2.072711 2.062114 3.281455 21 22 23 21 H 0.000000 22 O 2.083351 0.000000 23 O 2.083421 2.326835 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9605467 1.0870158 0.9989478 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4142136745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= -0.000036 0.000001 -0.000187 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112117262588E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.53D-06 Max=8.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=5.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.65D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.52D-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 -0.021225509 0.005920431 -0.022584525 2 6 -0.002619654 0.008972352 0.006273765 3 6 -0.002596625 -0.008987540 0.006234831 4 6 -0.021234948 -0.005911266 -0.022652177 5 1 -0.000006765 0.000136420 0.000143580 6 1 0.001691034 -0.000390063 0.000634971 7 1 0.001691640 0.000395845 0.000635259 8 1 0.000006833 -0.000134144 0.000151601 9 6 0.001443306 -0.000194160 0.000269688 10 1 0.000494418 0.000087542 -0.000079095 11 1 -0.000187395 -0.000129600 0.000381900 12 6 0.001414249 0.000202990 0.000262477 13 1 0.000482794 -0.000090540 -0.000080429 14 1 -0.000192080 0.000133775 0.000375207 15 6 0.001491919 0.000000364 -0.000690360 16 6 0.021939086 0.014016257 0.018878626 17 6 0.021907718 -0.014029614 0.018785015 18 1 0.000131164 0.000000328 -0.000098394 19 1 -0.002273166 -0.001347980 -0.001981272 20 1 -0.002286698 0.001354677 -0.001995390 21 1 0.000017610 -0.000000312 -0.000032371 22 8 -0.000046886 0.000987796 -0.001417288 23 8 -0.000042044 -0.000993558 -0.001415618 ------------------------------------------------------------------- Cartesian Forces: Max 0.022652177 RMS 0.007943972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013108 at pt 13 Maximum DWI gradient std dev = 0.010872551 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51568 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994119 -1.346415 0.246505 2 6 0 0.634883 -0.689879 1.457894 3 6 0 0.632541 0.685004 1.459673 4 6 0 0.989426 1.345679 0.249492 5 1 0 0.876293 -2.428174 0.183559 6 1 0 0.211889 -1.261748 2.278031 7 1 0 0.207749 1.253453 2.281187 8 1 0 0.869350 2.427495 0.190069 9 6 0 2.121852 -0.769169 -0.579838 10 1 0 2.065819 -1.150460 -1.617192 11 1 0 3.089980 -1.137390 -0.182829 12 6 0 2.120895 0.774075 -0.576017 13 1 0 2.068106 1.160472 -1.611598 14 1 0 3.087073 1.141470 -0.173521 15 6 0 -2.363569 -0.000796 0.322861 16 6 0 -0.546735 0.723631 -0.925734 17 6 0 -0.546954 -0.722080 -0.927608 18 1 0 -3.409147 -0.001031 -0.010170 19 1 0 -0.303381 1.392431 -1.735394 20 1 0 -0.302098 -1.389932 -1.737359 21 1 0 -2.199216 -0.001688 1.408462 22 8 0 -1.710903 -1.163152 -0.250760 23 8 0 -1.711992 1.162806 -0.249043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423922 0.000000 3 C 2.393570 1.374886 0.000000 4 C 2.692100 2.393623 1.424218 0.000000 5 H 1.089976 2.168842 3.373390 3.776124 0.000000 6 H 2.178567 1.085626 2.153254 3.393849 2.487729 7 H 3.393762 2.153321 1.085572 2.178832 4.289682 8 H 3.776393 3.373481 2.168928 1.090080 4.855678 9 C 1.512559 2.523829 2.914150 2.538259 2.210540 10 H 2.158774 3.422845 3.858797 3.297551 2.508032 11 H 2.149570 2.986593 3.472455 3.280985 2.588585 12 C 2.538236 2.913449 2.523324 1.512752 3.518577 13 H 3.300072 3.860014 3.423393 2.159052 4.185855 14 H 3.278177 3.468225 2.983356 2.149596 4.213954 15 C 3.618092 3.279306 3.277092 3.613994 4.050713 16 C 2.834337 3.012626 2.661268 2.031721 3.631723 17 C 2.035496 2.662404 3.011678 2.832253 2.484166 18 H 4.611366 4.357052 4.355034 4.607439 4.928849 19 H 3.621147 3.925996 3.403654 2.369242 4.435203 20 H 2.370187 3.402594 3.924273 3.619279 2.481224 21 H 3.654562 2.916876 2.914278 3.650486 4.104506 22 O 2.756447 2.940442 3.439911 3.719712 2.912472 23 O 3.723546 3.442949 2.940211 2.753114 4.447639 6 7 8 9 10 6 H 0.000000 7 H 2.515206 0.000000 8 H 4.289796 2.487744 0.000000 9 C 3.472464 3.992524 3.518547 0.000000 10 H 4.315345 4.942528 4.183239 1.106628 0.000000 11 H 3.788761 4.482718 4.216474 1.109268 1.762519 12 C 3.991800 3.471822 2.210667 1.543249 2.188815 13 H 4.943875 4.315478 2.507661 2.188820 2.310940 14 H 4.477973 3.785319 2.589276 2.178826 2.894838 15 C 3.470688 3.466967 4.045490 4.639424 4.970413 16 C 3.844652 3.336810 2.480618 3.077247 3.288734 17 C 3.338144 3.843003 3.629730 2.691781 2.735986 18 H 4.465106 4.461613 4.923756 5.613066 5.820564 19 H 4.839189 4.051358 2.480739 3.448127 3.477553 20 H 4.050181 4.836956 4.433962 2.756943 2.383027 21 H 2.856103 2.851405 4.098965 4.818089 5.353950 22 O 3.178307 3.991486 4.443510 3.866978 4.016332 23 O 3.995733 3.177372 2.907849 4.305846 4.636258 11 12 13 14 15 11 H 0.000000 12 C 2.178858 0.000000 13 H 2.892365 1.106579 0.000000 14 H 2.278880 1.109271 1.762588 0.000000 15 C 5.593636 4.638838 4.972968 5.591123 0.000000 16 C 4.152229 2.690928 2.738362 3.734296 2.320489 17 C 3.735568 3.078882 3.293992 4.153025 2.320347 18 H 6.599983 5.612694 5.823570 6.597944 1.097335 19 H 4.508365 2.757468 2.386018 3.741337 3.228292 20 H 3.739858 3.450005 3.483998 4.509995 3.228601 21 H 5.638938 4.816983 5.355503 5.635098 1.097972 22 O 4.801433 4.305962 4.640260 5.323327 1.451236 23 O 5.324868 3.866399 4.018171 4.799706 1.451067 16 17 18 19 20 16 C 0.000000 17 C 1.445712 0.000000 18 H 3.091407 3.090915 0.000000 19 H 1.077991 2.276621 3.816271 0.000000 20 H 2.277220 1.077811 3.816541 2.782364 0.000000 21 H 2.950467 2.950620 1.864524 3.927033 3.927145 22 O 2.317504 1.416842 2.071821 3.273569 2.060615 23 O 1.417254 2.317447 2.071693 2.060620 3.274043 21 22 23 21 H 0.000000 22 O 2.083379 0.000000 23 O 2.083448 2.325958 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635702 1.0897366 1.0011714 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5406447310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= -0.000018 0.000001 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173396770870E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=8.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=5.70D-08 Max=5.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.83D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030346357 0.008590887 -0.030962123 2 6 -0.003417033 0.010439423 0.007941366 3 6 -0.003392618 -0.010458824 0.007892227 4 6 -0.030347860 -0.008574386 -0.031050775 5 1 -0.000042394 0.000208727 0.000156881 6 1 0.002461619 -0.000601037 0.000907411 7 1 0.002462444 0.000609260 0.000907660 8 1 -0.000024414 -0.000205747 0.000168121 9 6 0.001790472 -0.000209400 0.000297914 10 1 0.000751444 0.000142100 -0.000125508 11 1 -0.000337384 -0.000227423 0.000614731 12 6 0.001754411 0.000219517 0.000289164 13 1 0.000740957 -0.000142790 -0.000125481 14 1 -0.000344188 0.000230299 0.000608906 15 6 0.002326637 0.000000008 -0.001009273 16 6 0.030755620 0.018557668 0.026454552 17 6 0.030730288 -0.018577932 0.026346209 18 1 0.000199164 0.000000276 -0.000148482 19 1 -0.003025534 -0.001936034 -0.002568860 20 1 -0.003041319 0.001941903 -0.002588191 21 1 0.000030137 -0.000000397 -0.000045066 22 8 0.000156077 0.001445250 -0.001982660 23 8 0.000159830 -0.001451348 -0.001978723 ------------------------------------------------------------------- Cartesian Forces: Max 0.031050775 RMS 0.010990082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017655 at pt 28 Maximum DWI gradient std dev = 0.006635599 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.77351 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981288 -1.342759 0.233655 2 6 0 0.633506 -0.685833 1.461045 3 6 0 0.631173 0.680951 1.462804 4 6 0 0.976598 1.342031 0.236608 5 1 0 0.875892 -2.427147 0.184124 6 1 0 0.224338 -1.264914 2.282659 7 1 0 0.220201 1.256660 2.285816 8 1 0 0.869038 2.426485 0.190689 9 6 0 2.122527 -0.769240 -0.579732 10 1 0 2.069729 -1.149734 -1.617827 11 1 0 3.088066 -1.138645 -0.179493 12 6 0 2.121555 0.774150 -0.575915 13 1 0 2.071969 1.159746 -1.612230 14 1 0 3.085124 1.142734 -0.170210 15 6 0 -2.362541 -0.000796 0.322430 16 6 0 -0.533863 0.731141 -0.914604 17 6 0 -0.534089 -0.729600 -0.916520 18 1 0 -3.408099 -0.001030 -0.010938 19 1 0 -0.317797 1.383034 -1.748046 20 1 0 -0.316592 -1.380505 -1.750107 21 1 0 -2.199047 -0.001690 1.408232 22 8 0 -1.710803 -1.162684 -0.251382 23 8 0 -1.711891 1.162336 -0.249663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434918 0.000000 3 C 2.393489 1.366788 0.000000 4 C 2.684795 2.393573 1.435235 0.000000 5 H 1.090624 2.172891 3.369746 3.770888 0.000000 6 H 2.185738 1.085266 2.150365 3.398291 2.485792 7 H 3.398176 2.150430 1.085213 2.186018 4.291559 8 H 3.771159 3.369837 2.172957 1.090742 4.853641 9 C 1.514248 2.527629 2.915329 2.537130 2.210482 10 H 2.156374 3.428906 3.861495 3.292835 2.510788 11 H 2.156587 2.986849 3.470503 3.284081 2.585763 12 C 2.537107 2.914626 2.527113 1.514467 3.518186 13 H 3.295362 3.862688 3.429427 2.156680 4.186083 14 H 3.281296 3.466278 2.983597 2.156641 4.213111 15 C 3.604156 3.277502 3.275295 3.600056 4.048921 16 C 2.813405 3.002379 2.647999 1.994987 3.628967 17 C 1.998808 2.649152 3.001445 2.811322 2.465994 18 H 4.596388 4.355487 4.353474 4.592457 4.927137 19 H 3.611746 3.934902 3.420968 2.369809 4.435724 20 H 2.370914 3.420053 3.933276 3.609929 2.501745 21 H 3.645906 2.914481 2.911894 3.641842 4.103235 22 O 2.741358 2.942036 3.438353 3.705922 2.911962 23 O 3.709759 3.441387 2.941806 2.738015 4.446255 6 7 8 9 10 6 H 0.000000 7 H 2.521580 0.000000 8 H 4.291667 2.485767 0.000000 9 C 3.470173 3.991802 3.518159 0.000000 10 H 4.316542 4.944686 4.183507 1.106890 0.000000 11 H 3.778767 4.476593 4.215598 1.108565 1.762368 12 C 3.991073 3.469505 2.210586 1.543395 2.188515 13 H 4.945997 4.316619 2.510416 2.188515 2.309488 14 H 4.471849 3.775292 2.586368 2.179437 2.895174 15 C 3.483165 3.479459 4.043780 4.638991 4.972894 16 C 3.844685 3.329786 2.462518 3.069152 3.287994 17 C 3.331143 3.843063 3.627058 2.678172 2.729141 18 H 4.478012 4.474531 4.922132 5.612620 5.823076 19 H 4.853053 4.071542 2.501212 3.457227 3.483123 20 H 4.070525 4.850925 4.434590 2.773577 2.401101 21 H 2.869347 2.864675 4.097755 4.818417 5.357004 22 O 3.190076 4.002421 4.442200 3.867432 4.019921 23 O 4.006642 3.189127 2.907435 4.306123 4.638770 11 12 13 14 15 11 H 0.000000 12 C 2.179467 0.000000 13 H 2.892714 1.106840 0.000000 14 H 2.281400 1.108564 1.762440 0.000000 15 C 5.590684 4.638392 4.975404 5.588149 0.000000 16 C 4.141843 2.677276 2.731436 3.717607 2.325951 17 C 3.718942 3.070785 3.293202 4.142621 2.325809 18 H 6.597177 5.612235 5.826035 6.595112 1.097418 19 H 4.518752 2.773999 2.404014 3.758614 3.222241 20 H 3.757263 3.459166 3.489572 4.520452 3.222563 21 H 5.636232 4.817299 5.358517 5.632375 1.098043 22 O 4.799468 4.306230 4.642731 5.321884 1.450520 23 O 5.323441 3.866838 4.021715 4.797712 1.450349 16 17 18 19 20 16 C 0.000000 17 C 1.460742 0.000000 18 H 3.100632 3.100134 0.000000 19 H 1.079941 2.280667 3.805673 0.000000 20 H 2.281298 1.079746 3.805926 2.763540 0.000000 21 H 2.950500 2.950663 1.864364 3.926660 3.926815 22 O 2.326290 1.419375 2.070765 3.265142 2.058506 23 O 1.419797 2.326229 2.070636 2.058484 3.265614 21 22 23 21 H 0.000000 22 O 2.083413 0.000000 23 O 2.083482 2.325022 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668814 1.0926547 1.0034995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6904170608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000006 0.000001 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250586032253E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037064235 0.010728576 -0.036039969 2 6 -0.003732340 0.009896076 0.008244678 3 6 -0.003712303 -0.009913380 0.008188148 4 6 -0.037039357 -0.010703729 -0.036127115 5 1 -0.000152226 0.000310939 0.000083604 6 1 0.003054359 -0.000765762 0.001065978 7 1 0.003054580 0.000776081 0.001065817 8 1 -0.000131397 -0.000307727 0.000096440 9 6 0.001686028 -0.000161555 0.000209312 10 1 0.000993770 0.000181195 -0.000157075 11 1 -0.000533504 -0.000331940 0.000877038 12 6 0.001643339 0.000172142 0.000200105 13 1 0.000983452 -0.000180185 -0.000155814 14 1 -0.000542183 0.000333449 0.000871722 15 6 0.003115816 -0.000001585 -0.001271224 16 6 0.036741913 0.020566693 0.031629362 17 6 0.036742024 -0.020600281 0.031525010 18 1 0.000264508 0.000000237 -0.000191489 19 1 -0.003333102 -0.002410940 -0.002655829 20 1 -0.003352817 0.002418890 -0.002678180 21 1 0.000044699 -0.000000400 -0.000055268 22 8 0.000631261 0.001814729 -0.002364553 23 8 0.000637716 -0.001821523 -0.002360696 ------------------------------------------------------------------- Cartesian Forces: Max 0.037064235 RMS 0.012960690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015443 at pt 45 Maximum DWI gradient std dev = 0.004607141 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03133 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967965 -1.338859 0.220986 2 6 0 0.632242 -0.682660 1.463759 3 6 0 0.629914 0.677773 1.465498 4 6 0 0.963290 1.338141 0.223912 5 1 0 0.874965 -2.425770 0.184197 6 1 0 0.237465 -1.268295 2.287198 7 1 0 0.233327 1.260086 2.290353 8 1 0 0.868198 2.425122 0.190816 9 6 0 2.123029 -0.769281 -0.579682 10 1 0 2.074148 -1.148969 -1.618495 11 1 0 3.085515 -1.140173 -0.175433 12 6 0 2.122042 0.774194 -0.575868 13 1 0 2.076345 1.158988 -1.612890 14 1 0 3.082535 1.144266 -0.166172 15 6 0 -2.361370 -0.000797 0.321966 16 6 0 -0.520806 0.738145 -0.903306 17 6 0 -0.521025 -0.736618 -0.905254 18 1 0 -3.406912 -0.001029 -0.011780 19 1 0 -0.331125 1.372974 -1.758823 20 1 0 -0.330006 -1.370410 -1.760980 21 1 0 -2.198835 -0.001692 1.407993 22 8 0 -1.710564 -1.162187 -0.252011 23 8 0 -1.711650 1.161837 -0.250291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444920 0.000000 3 C 2.393719 1.360435 0.000000 4 C 2.677006 2.393836 1.445254 0.000000 5 H 1.091502 2.175920 3.366564 3.765157 0.000000 6 H 2.192679 1.084836 2.148578 3.402569 2.483700 7 H 3.402424 2.148639 1.084784 2.192970 4.293381 8 H 3.765424 3.366655 2.175965 1.091634 4.850901 9 C 1.516463 2.530929 2.916524 2.536136 2.210233 10 H 2.154852 3.434651 3.864428 3.288493 2.513555 11 H 2.163479 2.985769 3.468077 3.287151 2.582368 12 C 2.536111 2.915820 2.530399 1.516704 3.517480 13 H 3.291025 3.865601 3.435142 2.155187 4.186087 14 H 3.284388 3.463851 2.982500 2.163551 4.212039 15 C 3.589580 3.275720 3.273516 3.585490 4.046399 16 C 2.791848 2.991856 2.634204 1.957845 3.625079 17 C 1.961684 2.635367 2.990923 2.789772 2.447228 18 H 4.580778 4.353918 4.351907 4.576854 4.924658 19 H 3.600183 3.941921 3.435570 2.368113 4.434009 20 H 2.369370 3.434802 3.940388 3.598425 2.519812 21 H 3.636706 2.912357 2.909777 3.632662 4.101473 22 O 2.725703 2.943221 3.437023 3.691563 2.910650 23 O 3.695392 3.440053 2.942987 2.722362 4.444129 6 7 8 9 10 6 H 0.000000 7 H 2.528386 0.000000 8 H 4.293480 2.483632 0.000000 9 C 3.467473 3.990790 3.517453 0.000000 10 H 4.317647 4.946843 4.183545 1.107106 0.000000 11 H 3.767274 4.469488 4.214495 1.107862 1.762206 12 C 3.990055 3.466780 2.210315 1.543479 2.188131 13 H 4.948117 4.317667 2.513179 2.188131 2.307965 14 H 4.464739 3.763763 2.582890 2.180207 2.895689 15 C 3.496088 3.492395 4.041336 4.638251 4.975692 16 C 3.844488 3.322739 2.443835 3.060543 3.287320 17 C 3.324114 3.842886 3.623246 2.664223 2.722805 18 H 4.491408 4.487936 4.919739 5.611860 5.825918 19 H 4.865170 4.089887 2.519223 3.464463 3.487869 20 H 4.089033 4.863142 4.432975 2.788226 2.418531 21 H 2.883200 2.878550 4.096052 4.818564 5.360434 22 O 3.202133 4.013693 4.440146 3.867581 4.023866 23 O 4.017890 3.201166 2.906214 4.306098 4.641559 11 12 13 14 15 11 H 0.000000 12 C 2.180236 0.000000 13 H 2.893242 1.107054 0.000000 14 H 2.284460 1.107859 1.762279 0.000000 15 C 5.586962 4.637640 4.978161 5.584402 0.000000 16 C 4.130790 2.663298 2.725034 3.700319 2.331310 17 C 3.701706 3.062164 3.292477 4.131538 2.331174 18 H 6.593637 5.611462 5.828834 6.591545 1.097518 19 H 4.527302 2.788539 2.421363 3.773847 3.215404 20 H 3.772632 3.466462 3.494326 4.529067 3.215734 21 H 5.632738 4.817435 5.361910 5.628861 1.098123 22 O 4.796741 4.306196 4.645484 5.319858 1.449767 23 O 5.321433 3.866971 4.025617 4.794955 1.449598 16 17 18 19 20 16 C 0.000000 17 C 1.474764 0.000000 18 H 3.109792 3.109298 0.000000 19 H 1.082079 2.283642 3.794800 0.000000 20 H 2.284297 1.081873 3.795031 2.743386 0.000000 21 H 2.950465 2.950639 1.864191 3.925146 3.925341 22 O 2.334731 1.422265 2.069685 3.255822 2.055793 23 O 1.422692 2.334672 2.069556 2.055747 3.256286 21 22 23 21 H 0.000000 22 O 2.083452 0.000000 23 O 2.083520 2.324025 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705627 1.0958013 1.0059590 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8682245805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000033 0.000001 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337521543359E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=3.49D-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 -0.041738823 0.012364877 -0.038653345 2 6 -0.003723044 0.008397890 0.007643366 3 6 -0.003709874 -0.008409808 0.007583650 4 6 -0.041673290 -0.012328898 -0.038722768 5 1 -0.000316114 0.000424836 -0.000050078 6 1 0.003492097 -0.000884477 0.001128516 7 1 0.003491283 0.000896519 0.001127785 8 1 -0.000293366 -0.000421494 -0.000036635 9 6 0.001235667 -0.000082532 0.000060436 10 1 0.001213347 0.000199758 -0.000172516 11 1 -0.000753953 -0.000428862 0.001150641 12 6 0.001187761 0.000092771 0.000050904 13 1 0.001202566 -0.000197371 -0.000169991 14 1 -0.000764038 0.000428812 0.001145226 15 6 0.003839966 -0.000003655 -0.001479896 16 6 0.040423798 0.020783329 0.034909093 17 6 0.040460680 -0.020833943 0.034823217 18 1 0.000325125 0.000000148 -0.000227285 19 1 -0.003293521 -0.002748782 -0.002415558 20 1 -0.003316531 0.002759165 -0.002439166 21 1 0.000061260 -0.000000347 -0.000063589 22 8 0.001319617 0.002100862 -0.002597281 23 8 0.001329387 -0.002108798 -0.002594724 ------------------------------------------------------------------- Cartesian Forces: Max 0.041738823 RMS 0.014122373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011419 at pt 45 Maximum DWI gradient std dev = 0.003371743 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28914 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954197 -1.334738 0.208511 2 6 0 0.631088 -0.680216 1.466032 3 6 0 0.628763 0.675326 1.467751 4 6 0 0.949550 1.334033 0.211419 5 1 0 0.873409 -2.424036 0.183698 6 1 0 0.251249 -1.271851 2.291564 7 1 0 0.247105 1.263689 2.294716 8 1 0 0.866731 2.423403 0.190368 9 6 0 2.123319 -0.769292 -0.579686 10 1 0 2.079091 -1.148217 -1.619157 11 1 0 3.082264 -1.141952 -0.170576 12 6 0 2.122316 0.774208 -0.575876 13 1 0 2.081245 1.158247 -1.613541 14 1 0 3.079244 1.146041 -0.161337 15 6 0 -2.360049 -0.000798 0.321470 16 6 0 -0.507625 0.744622 -0.891861 17 6 0 -0.507826 -0.743114 -0.893832 18 1 0 -3.405575 -0.001029 -0.012697 19 1 0 -0.343072 1.362422 -1.767635 20 1 0 -0.342043 -1.359816 -1.769884 21 1 0 -2.198569 -0.001693 1.407740 22 8 0 -1.710156 -1.161659 -0.252645 23 8 0 -1.711240 1.161307 -0.250925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454015 0.000000 3 C 2.394149 1.355545 0.000000 4 C 2.668777 2.394300 1.454362 0.000000 5 H 1.092572 2.178075 3.363732 3.758943 0.000000 6 H 2.199364 1.084349 2.147715 3.406649 2.481475 7 H 3.406473 2.147772 1.084299 2.199660 4.295110 8 H 3.759202 3.363821 2.178097 1.092716 4.847448 9 C 1.519154 2.533703 2.917639 2.535263 2.209798 10 H 2.154193 3.440077 3.867527 3.284576 2.516280 11 H 2.170148 2.983279 3.465008 3.290121 2.578428 12 C 2.535235 2.916933 2.533157 1.519413 3.516459 13 H 3.287109 3.868678 3.440534 2.154557 4.185891 14 H 3.287381 3.460782 2.979993 2.170227 4.210725 15 C 3.574406 3.273916 3.271712 3.570340 4.043057 16 C 2.769743 2.981021 2.619915 1.920415 3.620010 17 C 1.924237 2.621076 2.980081 2.767682 2.427835 18 H 4.564573 4.352307 4.350296 4.560672 4.921305 19 H 3.586465 3.946892 3.447360 2.363965 4.429987 20 H 2.365357 3.446737 3.945447 3.584773 2.535029 21 H 3.626995 2.910455 2.907879 3.622982 4.099155 22 O 2.709502 2.943987 3.435815 3.676666 2.908402 23 O 3.680472 3.438844 2.943746 2.706178 4.441170 6 7 8 9 10 6 H 0.000000 7 H 2.535545 0.000000 8 H 4.295200 2.481361 0.000000 9 C 3.464288 3.989408 3.516432 0.000000 10 H 4.318568 4.948926 4.183380 1.107267 0.000000 11 H 3.754152 4.461267 4.213149 1.107169 1.762040 12 C 3.988666 3.463568 2.209856 1.543505 2.187698 13 H 4.950162 4.318525 2.515900 2.187700 2.306472 14 H 4.456510 3.750606 2.578869 2.181126 2.896406 15 C 3.509376 3.505693 4.038074 4.637159 4.978811 16 C 3.843989 3.315618 2.424537 3.051434 3.286776 17 C 3.317003 3.842397 3.618248 2.649961 2.717047 18 H 4.505216 4.501749 4.916472 5.610737 5.829092 19 H 4.875419 4.106185 2.534379 3.469655 3.491737 20 H 4.105496 4.873485 4.429048 2.800589 2.435032 21 H 2.897594 2.892964 4.093793 4.818483 5.364233 22 O 3.214382 4.025200 4.437260 3.867356 4.028142 23 O 4.029376 3.213392 2.904058 4.305710 4.644628 11 12 13 14 15 11 H 0.000000 12 C 2.181155 0.000000 13 H 2.893977 1.107213 0.000000 14 H 2.288014 1.107165 1.762114 0.000000 15 C 5.582393 4.636535 4.981239 5.579807 0.000000 16 C 4.119068 2.649021 2.719220 3.682449 2.336514 17 C 3.683873 3.053033 3.291876 4.119773 2.336390 18 H 6.589286 5.610325 5.831966 6.587165 1.097631 19 H 4.533808 2.800790 2.437775 3.786722 3.207947 20 H 3.785648 3.471711 3.498201 4.535631 3.208277 21 H 5.628363 4.817343 5.365669 5.624465 1.098207 22 O 4.793164 4.305799 4.648519 5.317159 1.448988 23 O 5.318754 3.866728 4.029848 4.791346 1.448820 16 17 18 19 20 16 C 0.000000 17 C 1.487737 0.000000 18 H 3.118820 3.118339 0.000000 19 H 1.084313 2.285598 3.783878 0.000000 20 H 2.286263 1.084101 3.784077 2.722239 0.000000 21 H 2.950330 2.950517 1.864003 3.922587 3.922816 22 O 2.342773 1.425447 2.068594 3.245782 2.052564 23 O 1.425874 2.342723 2.068466 2.052496 3.246229 21 22 23 21 H 0.000000 22 O 2.083494 0.000000 23 O 2.083562 2.322968 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746579 1.0991939 1.0085679 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0769317109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000063 0.000001 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429818622889E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044750976 0.013511756 -0.039595230 2 6 -0.003531163 0.006701818 0.006574108 3 6 -0.003524574 -0.006706865 0.006514768 4 6 -0.044633753 -0.013461018 -0.039634457 5 1 -0.000508613 0.000532091 -0.000214073 6 1 0.003807950 -0.000962674 0.001119241 7 1 0.003805891 0.000976090 0.001118013 8 1 -0.000484642 -0.000528394 -0.000200511 9 6 0.000550804 0.000004413 -0.000095911 10 1 0.001402562 0.000197246 -0.000171393 11 1 -0.000980013 -0.000508823 0.001417999 12 6 0.000499868 0.000004765 -0.000105713 13 1 0.001390800 -0.000193773 -0.000167637 14 1 -0.000990880 0.000507033 0.001411831 15 6 0.004489494 -0.000005885 -0.001638953 16 6 0.042331237 0.019937444 0.036759932 17 6 0.042411655 -0.020007730 0.036702733 18 1 0.000380649 -0.000000012 -0.000257025 19 1 -0.003018914 -0.002953825 -0.002005443 20 1 -0.003043787 0.002966257 -0.002028349 21 1 0.000079820 -0.000000243 -0.000070325 22 8 0.002152294 0.002315942 -0.002717084 23 8 0.002164293 -0.002325612 -0.002716520 ------------------------------------------------------------------- Cartesian Forces: Max 0.044750976 RMS 0.014710796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008354 at pt 45 Maximum DWI gradient std dev = 0.002541253 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54696 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940039 -1.330430 0.196234 2 6 0 0.630038 -0.678350 1.467880 3 6 0 0.627715 0.673460 1.469581 4 6 0 0.935437 1.329744 0.199136 5 1 0 0.871159 -2.421969 0.182589 6 1 0 0.265689 -1.275547 2.295693 7 1 0 0.261535 1.267437 2.298840 8 1 0 0.864571 2.421351 0.189310 9 6 0 2.123364 -0.769277 -0.579736 10 1 0 2.084553 -1.147528 -1.619776 11 1 0 3.078270 -1.143946 -0.164877 12 6 0 2.122345 0.774196 -0.575928 13 1 0 2.086662 1.157573 -1.614143 14 1 0 3.075209 1.148025 -0.155663 15 6 0 -2.358568 -0.000801 0.320944 16 6 0 -0.494388 0.750581 -0.880298 17 6 0 -0.494557 -0.749098 -0.882281 18 1 0 -3.404075 -0.001029 -0.013692 19 1 0 -0.353446 1.351541 -1.774528 20 1 0 -0.352509 -1.348889 -1.776861 21 1 0 -2.198236 -0.001693 1.407472 22 8 0 -1.709554 -1.161102 -0.253281 23 8 0 -1.710634 1.160747 -0.251561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462324 0.000000 3 C 2.394689 1.351813 0.000000 4 C 2.660180 2.394874 1.462680 0.000000 5 H 1.093795 2.179522 3.361145 3.752300 0.000000 6 H 2.205785 1.083822 2.147593 3.410522 2.479130 7 H 3.410313 2.147645 1.083775 2.206079 4.296728 8 H 3.752546 3.361234 2.179522 1.093949 4.843329 9 C 1.522261 2.535945 2.918588 2.534502 2.209196 10 H 2.154357 3.445193 3.870723 3.281125 2.518937 11 H 2.176513 2.979348 3.461161 3.292929 2.573988 12 C 2.534468 2.917879 2.535384 1.522533 3.515150 13 H 3.283651 3.871851 3.445612 2.154749 4.185548 14 H 3.290216 3.456935 2.976047 2.176586 4.209170 15 C 3.558691 3.272049 3.269845 3.554667 4.038853 16 C 2.747201 2.969868 2.605186 1.882819 3.613796 17 C 1.886586 2.606333 2.968909 2.745165 2.407826 18 H 4.547824 4.350619 4.348605 4.543965 4.917021 19 H 3.570711 3.949798 3.456401 2.357338 4.423725 20 H 2.358839 3.455916 3.948432 3.569095 2.547215 21 H 3.616824 2.908719 2.906147 3.612854 4.096250 22 O 2.692783 2.944339 3.434632 3.661280 2.905141 23 O 3.665045 3.437660 2.944088 2.689495 4.437341 6 7 8 9 10 6 H 0.000000 7 H 2.542990 0.000000 8 H 4.296809 2.478969 0.000000 9 C 3.460543 3.987582 3.515124 0.000000 10 H 4.319207 4.950859 4.183066 1.107368 0.000000 11 H 3.739296 4.451816 4.211562 1.106495 1.761878 12 C 3.986831 3.459797 2.209232 1.543477 2.187251 13 H 4.952053 4.319096 2.518548 2.187257 2.305109 14 H 4.447050 3.735721 2.574352 2.182176 2.897342 15 C 3.522973 3.519295 4.033952 4.635676 4.982239 16 C 3.843154 3.308395 2.404641 3.041863 3.286424 17 C 3.309779 3.841565 3.612102 2.635423 2.711910 18 H 4.519383 4.515917 4.912277 5.609205 5.832581 19 H 4.883812 4.120388 2.546510 3.472749 3.494730 20 H 4.119859 4.881961 4.422874 2.810516 2.450407 21 H 2.912485 2.907869 4.090947 4.818133 5.368375 22 O 3.226755 4.036869 4.433506 3.866698 4.032709 23 O 4.041026 3.225737 2.900891 4.304908 4.647967 11 12 13 14 15 11 H 0.000000 12 C 2.182206 0.000000 13 H 2.894934 1.107312 0.000000 14 H 2.291992 1.106491 1.761953 0.000000 15 C 5.576918 4.635039 4.984623 5.574307 0.000000 16 C 4.106696 2.634481 2.714036 3.664026 2.341522 17 C 3.665470 3.043428 3.291460 4.107345 2.341417 18 H 6.584065 5.608779 5.835409 6.581915 1.097754 19 H 4.538183 2.810607 2.453055 3.797080 3.200054 20 H 3.796147 3.474856 3.501197 4.540056 3.200375 21 H 5.623037 4.816981 5.369768 5.619117 1.098294 22 O 4.788671 4.304989 4.651823 5.313714 1.448190 23 O 5.315330 3.866053 4.034365 4.786821 1.448024 16 17 18 19 20 16 C 0.000000 17 C 1.499681 0.000000 18 H 3.127651 3.127194 0.000000 19 H 1.086584 2.286636 3.773105 0.000000 20 H 2.287297 1.086370 3.773266 2.700431 0.000000 21 H 2.950069 2.950272 1.863801 3.919135 3.919390 22 O 2.350385 1.428847 2.067504 3.235212 2.048934 23 O 1.429266 2.350353 2.067377 2.048851 3.235632 21 22 23 21 H 0.000000 22 O 2.083540 0.000000 23 O 2.083606 2.321850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791767 1.1028409 1.0113373 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3178415525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000096 0.000001 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524352572720E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.95D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046361162 0.014180234 -0.039357536 2 6 -0.003241063 0.005162406 0.005310809 3 6 -0.003239274 -0.005160070 0.005255030 4 6 -0.046183830 -0.014110804 -0.039356581 5 1 -0.000709312 0.000620309 -0.000384423 6 1 0.004027070 -0.001006278 0.001058028 7 1 0.004023702 0.001020714 0.001056542 8 1 -0.000684468 -0.000615918 -0.000370930 9 6 -0.000280780 0.000086056 -0.000227346 10 1 0.001556363 0.000175955 -0.000154380 11 1 -0.001198581 -0.000567011 0.001666032 12 6 -0.000332063 -0.000078416 -0.000237328 13 1 0.001543202 -0.000171681 -0.000149490 14 1 -0.001209495 0.000563340 0.001658463 15 6 0.005061094 -0.000008180 -0.001752896 16 6 0.042823916 0.018494761 0.037477895 17 6 0.042951891 -0.018586502 0.037456863 18 1 0.000431108 -0.000000274 -0.000281843 19 1 -0.002601945 -0.003042369 -0.001533674 20 1 -0.002626966 0.003056004 -0.001554083 21 1 0.000100296 -0.000000094 -0.000075772 22 8 0.003068910 0.002468078 -0.002750709 23 8 0.003081390 -0.002480261 -0.002752670 ------------------------------------------------------------------- Cartesian Forces: Max 0.046361162 RMS 0.014866425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006533 at pt 45 Maximum DWI gradient std dev = 0.002015963 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80478 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925548 -1.325978 0.184155 2 6 0 0.629086 -0.676927 1.469326 3 6 0 0.626764 0.672039 1.471011 4 6 0 0.921011 1.325317 0.187065 5 1 0 0.868172 -2.419610 0.180865 6 1 0 0.280814 -1.279360 2.299534 7 1 0 0.276645 1.271304 2.302676 8 1 0 0.861677 2.419011 0.187636 9 6 0 2.123136 -0.769238 -0.579820 10 1 0 2.090527 -1.146947 -1.620310 11 1 0 3.073493 -1.146118 -0.158298 12 6 0 2.122102 0.774159 -0.576015 13 1 0 2.092584 1.157008 -1.614657 14 1 0 3.070393 1.150179 -0.149115 15 6 0 -2.356920 -0.000804 0.320388 16 6 0 -0.481160 0.756049 -0.868646 17 6 0 -0.481282 -0.754597 -0.870628 18 1 0 -3.402394 -0.001031 -0.014773 19 1 0 -0.362154 1.340464 -1.779636 20 1 0 -0.361307 -1.337762 -1.782041 21 1 0 -2.197824 -0.001693 1.407186 22 8 0 -1.708732 -1.160515 -0.253918 23 8 0 -1.709809 1.160158 -0.252199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469973 0.000000 3 C 2.395275 1.348969 0.000000 4 C 2.651300 2.395494 1.470330 0.000000 5 H 1.095141 2.180421 3.358727 3.745304 0.000000 6 H 2.211941 1.083266 2.148043 3.414194 2.476675 7 H 3.413953 2.148090 1.083221 2.212224 4.298235 8 H 3.745535 3.358818 2.180400 1.095303 4.838629 9 C 1.525724 2.537658 2.919301 2.533846 2.208462 10 H 2.155301 3.450011 3.873961 3.278179 2.521518 11 H 2.182497 2.973958 3.456418 3.295519 2.569096 12 C 2.533806 2.918590 2.537081 1.526003 3.513597 13 H 3.280688 3.875060 3.450387 2.155716 4.185126 14 H 3.292838 3.452195 2.970649 2.182552 4.207381 15 C 3.542491 3.270082 3.267877 3.538531 4.033771 16 C 2.724344 2.958408 2.590086 1.845176 3.606519 17 C 1.848841 2.591204 2.957420 2.722349 2.387244 18 H 4.530578 4.348819 4.346803 4.526784 4.911775 19 H 3.553106 3.950719 3.462868 2.348330 4.415362 20 H 2.349906 3.462509 3.949421 3.551578 2.556367 21 H 3.606243 2.907099 2.904528 3.602330 4.092739 22 O 2.675577 2.944286 3.433391 3.645459 2.900825 23 O 3.649162 3.436417 2.944025 2.672348 4.432637 6 7 8 9 10 6 H 0.000000 7 H 2.550669 0.000000 8 H 4.298309 2.476467 0.000000 9 C 3.456162 3.985238 3.513573 0.000000 10 H 4.319464 4.952567 4.182677 1.107405 0.000000 11 H 3.722600 4.441023 4.209744 1.105847 1.761733 12 C 3.984478 3.455391 2.208477 1.543402 2.186823 13 H 4.953715 4.319282 2.521119 2.186834 2.303962 14 H 4.436248 3.719003 2.569390 2.183338 2.898506 15 C 3.536858 3.533183 4.028956 4.633764 4.985953 16 C 3.841986 3.301066 2.384195 3.031877 3.286330 17 C 3.302438 3.840389 3.604893 2.620645 2.707427 18 H 4.533891 4.530423 4.907125 5.607219 5.836356 19 H 4.890451 4.132568 2.555618 3.473769 3.496890 20 H 4.132189 4.888672 4.414596 2.817980 2.464560 21 H 2.927860 2.923255 4.087500 4.817470 5.372828 22 O 3.239217 4.048658 4.428880 3.865556 4.037521 23 O 4.052797 3.238169 2.896672 4.303646 4.651560 11 12 13 14 15 11 H 0.000000 12 C 2.183368 0.000000 13 H 2.896127 1.107348 0.000000 14 H 2.296317 1.105844 1.761809 0.000000 15 C 5.570482 4.633113 4.988287 5.567847 0.000000 16 C 4.093702 2.619720 2.709513 3.645078 2.346295 17 C 3.646523 3.033398 3.291291 4.094283 2.346218 18 H 6.577914 5.606779 5.839132 6.575737 1.097884 19 H 4.540430 2.817966 2.467106 3.804890 3.191894 20 H 3.804093 3.475921 3.503352 4.542341 3.192199 21 H 5.616692 4.816305 5.374172 5.612753 1.098382 22 O 4.783203 4.303719 4.655376 5.309457 1.447379 23 O 5.311093 3.864892 4.039120 4.781324 1.447218 16 17 18 19 20 16 C 0.000000 17 C 1.510647 0.000000 18 H 3.136220 3.135801 0.000000 19 H 1.088856 2.286869 3.762633 0.000000 20 H 2.287509 1.088645 3.762751 2.678228 0.000000 21 H 2.949664 2.949884 1.863587 3.914959 3.915232 22 O 2.357549 1.432387 2.066419 3.224281 2.045026 23 O 1.432791 2.357545 2.066295 2.044932 3.224667 21 22 23 21 H 0.000000 22 O 2.083589 0.000000 23 O 2.083654 2.320674 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9841056 1.1067468 1.0142748 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5913147011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000129 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618697039726E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.84D-09 Max=5.58D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046718284 0.014377018 -0.038199750 2 6 -0.002894992 0.003891011 0.004006911 3 6 -0.002895552 -0.003881230 0.003957789 4 6 -0.046474916 -0.014285201 -0.038150826 5 1 -0.000902607 0.000681479 -0.000543793 6 1 0.004165144 -0.001020356 0.000960069 7 1 0.004160508 0.001035429 0.000958695 8 1 -0.000877044 -0.000676028 -0.000530355 9 6 -0.001192288 0.000155530 -0.000316160 10 1 0.001671407 0.000139288 -0.000122864 11 1 -0.001400231 -0.000601310 0.001885089 12 6 -0.001240881 -0.000149690 -0.000326146 13 1 0.001656524 -0.000134499 -0.000117008 14 1 -0.001410362 0.000595647 0.001875498 15 6 0.005553505 -0.000010564 -0.001826144 16 6 0.042114655 0.016712415 0.037221016 17 6 0.042292077 -0.016826510 0.037241702 18 1 0.000476428 -0.000000641 -0.000302465 19 1 -0.002113357 -0.003033593 -0.001068966 20 1 -0.002136861 0.003047354 -0.001085451 21 1 0.000122476 0.000000093 -0.000080128 22 8 0.004016856 0.002560452 -0.002715837 23 8 0.004027794 -0.002576094 -0.002720878 ------------------------------------------------------------------- Cartesian Forces: Max 0.046718284 RMS 0.014660735 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= -0.0010584651 Current lowest Hessian eigenvalue = 0.0005783805 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005582 at pt 67 Maximum DWI gradient std dev = 0.001684828 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06261 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910771 -1.321426 0.172276 2 6 0 0.628228 -0.675835 1.470396 3 6 0 0.625906 0.670951 1.472067 4 6 0 0.906322 1.320798 0.175209 5 1 0 0.864413 -2.417011 0.178537 6 1 0 0.296694 -1.283274 2.303055 7 1 0 0.292506 1.275275 2.306192 8 1 0 0.858016 2.416436 0.185359 9 6 0 2.122606 -0.769178 -0.579926 10 1 0 2.097007 -1.146514 -1.620718 11 1 0 3.067886 -1.148428 -0.150790 12 6 0 2.121557 0.774101 -0.576125 13 1 0 2.099004 1.156594 -1.615041 14 1 0 3.064750 1.152464 -0.141648 15 6 0 -2.355087 -0.000807 0.319801 16 6 0 -0.468003 0.761050 -0.856934 17 6 0 -0.468061 -0.759638 -0.858903 18 1 0 -3.400512 -0.001034 -0.015952 19 1 0 -0.369180 1.329276 -1.783149 20 1 0 -0.368416 -1.326524 -1.785611 21 1 0 -2.197315 -0.001693 1.406878 22 8 0 -1.707663 -1.159900 -0.254555 23 8 0 -1.708739 1.159538 -0.252838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477070 0.000000 3 C 2.395866 1.346790 0.000000 4 C 2.642230 2.396120 1.477422 0.000000 5 H 1.096583 2.180912 3.356430 3.738046 0.000000 6 H 2.217829 1.082689 2.148934 3.417684 2.474114 7 H 3.417413 2.148976 1.082649 2.218092 4.299648 8 H 3.738257 3.356526 2.180874 1.096749 4.833456 9 C 1.529487 2.538839 2.919720 2.533294 2.207639 10 H 2.156983 3.454538 3.877195 3.275777 2.524038 11 H 2.188023 2.967072 3.450662 3.297834 2.563796 12 C 2.533247 2.919006 2.538248 1.529764 3.511855 13 H 3.278259 3.878260 3.454866 2.157417 4.184709 14 H 3.295195 3.446448 2.963763 2.188046 4.205372 15 C 3.525851 3.267981 3.265776 3.521979 4.027800 16 C 2.701296 2.946664 2.574685 1.807598 3.598278 17 C 1.811109 2.575754 2.945636 2.699358 2.366148 18 H 4.512873 4.346877 4.344860 4.509169 4.905543 19 H 3.533862 3.949792 3.466990 2.337123 4.405069 20 H 2.338732 3.466739 3.948550 3.532434 2.562597 21 H 3.595294 2.905546 2.902977 3.591456 4.088614 22 O 2.657908 2.943835 3.432023 3.629253 2.895423 23 O 3.632869 3.435047 2.943565 2.654764 4.427064 6 7 8 9 10 6 H 0.000000 7 H 2.558555 0.000000 8 H 4.299718 2.473860 0.000000 9 C 3.451062 3.982303 3.511836 0.000000 10 H 4.319238 4.953979 4.182299 1.107377 0.000000 11 H 3.703922 4.428751 4.207704 1.105234 1.761618 12 C 3.981531 3.450269 2.207636 1.543285 2.186445 13 H 4.955073 4.318980 2.523626 2.186463 2.303116 14 H 4.423972 3.700317 2.564027 2.184590 2.899910 15 C 3.551051 3.547377 4.023080 4.631375 4.989929 16 C 3.840514 3.293656 2.363262 3.021521 3.286555 17 C 3.295000 3.838901 3.596722 2.605663 2.703629 18 H 4.548765 4.545294 4.900995 5.604725 5.840386 19 H 4.895495 4.142880 2.561826 3.472788 3.498285 20 H 4.142635 4.893775 4.404385 2.823031 2.477479 21 H 2.943750 2.939153 4.083442 4.816445 5.377560 22 O 3.251775 4.060564 4.423394 3.863871 4.042536 23 O 4.064687 3.250693 2.891373 4.301876 4.655392 11 12 13 14 15 11 H 0.000000 12 C 2.184620 0.000000 13 H 2.897566 1.107319 0.000000 14 H 2.300912 1.105233 1.761694 0.000000 15 C 5.563013 4.630713 4.992205 5.560360 0.000000 16 C 4.080105 2.604774 2.705681 3.625629 2.350790 17 C 3.627052 3.022986 3.291431 4.080606 2.350751 18 H 6.570758 5.604273 5.843104 6.568559 1.098018 19 H 4.540599 2.822924 2.479922 3.810205 3.183605 20 H 3.809531 3.474975 3.504731 4.542535 3.183888 21 H 5.609248 4.815269 5.378845 5.605295 1.098467 22 O 4.776690 4.301941 4.659161 5.304310 1.446560 23 O 5.305965 3.863191 4.044071 4.774789 1.446403 16 17 18 19 20 16 C 0.000000 17 C 1.520689 0.000000 18 H 3.144460 3.144092 0.000000 19 H 1.091110 2.286388 3.752557 0.000000 20 H 2.286990 1.090906 3.752628 2.655802 0.000000 21 H 2.949091 2.949332 1.863365 3.910221 3.910503 22 O 2.364247 1.435987 2.065342 3.213119 2.040951 23 O 1.436367 2.364282 2.065221 2.040853 3.213466 21 22 23 21 H 0.000000 22 O 2.083641 0.000000 23 O 2.083703 2.319438 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9894174 1.1109177 1.0173881 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8973875853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000163 0.000001 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710754838051E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=5.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045886487 0.014099022 -0.036237442 2 6 -0.002510343 0.002886935 0.002747517 3 6 -0.002510552 -0.002869840 0.002708181 4 6 -0.045574309 -0.013981942 -0.036135339 5 1 -0.001076227 0.000710142 -0.000679844 6 1 0.004230261 -0.001008554 0.000837055 7 1 0.004224496 0.001023838 0.000836270 8 1 -0.001049993 -0.000703301 -0.000666334 9 6 -0.002131139 0.000209081 -0.000352032 10 1 0.001745010 0.000090839 -0.000078547 11 1 -0.001577044 -0.000610752 0.002067206 12 6 -0.002173754 -0.000205112 -0.000361757 13 1 0.001728192 -0.000085828 -0.000071964 14 1 -0.001585481 0.000603027 0.002055018 15 6 0.005964099 -0.000013133 -0.001861853 16 6 0.040312156 0.014719491 0.036051988 17 6 0.040538382 -0.014855658 0.036117870 18 1 0.000516206 -0.000001119 -0.000319102 19 1 -0.001605762 -0.002945385 -0.000653240 20 1 -0.001626341 0.002958106 -0.000664809 21 1 0.000146088 0.000000313 -0.000083510 22 8 0.004947594 0.002592343 -0.002623295 23 8 0.004954945 -0.002612513 -0.002632038 ------------------------------------------------------------------- Cartesian Forces: Max 0.045886487 RMS 0.014122896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005272 at pt 29 Maximum DWI gradient std dev = 0.001486674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.32045 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895747 -1.316826 0.160602 2 6 0 0.627463 -0.674990 1.471111 3 6 0 0.625141 0.670113 1.472770 4 6 0 0.891414 1.316241 0.163579 5 1 0 0.859838 -2.414235 0.175617 6 1 0 0.313462 -1.287290 2.306233 7 1 0 0.309248 1.279351 2.309369 8 1 0 0.853547 2.413691 0.182493 9 6 0 2.121738 -0.769101 -0.580040 10 1 0 2.104008 -1.146273 -1.620953 11 1 0 3.061374 -1.150840 -0.142275 12 6 0 2.120676 0.774025 -0.576241 13 1 0 2.105934 1.156373 -1.615248 14 1 0 3.058209 1.154841 -0.133188 15 6 0 -2.353042 -0.000812 0.319179 16 6 0 -0.454982 0.765604 -0.845196 17 6 0 -0.454957 -0.764241 -0.847135 18 1 0 -3.398393 -0.001040 -0.017246 19 1 0 -0.374560 1.318006 -1.785285 20 1 0 -0.373870 -1.315210 -1.787785 21 1 0 -2.196684 -0.001691 1.406544 22 8 0 -1.706317 -1.159254 -0.255193 23 8 0 -1.707391 1.158887 -0.253479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483699 0.000000 3 C 2.396444 1.345107 0.000000 4 C 2.633073 2.396730 1.484037 0.000000 5 H 1.098099 2.181118 3.354236 3.730630 0.000000 6 H 2.223434 1.082098 2.150170 3.421019 2.471448 7 H 3.420719 2.150207 1.082062 2.223667 4.301003 8 H 3.730819 3.354340 2.181065 1.098265 4.827935 9 C 1.533494 2.539475 2.919789 2.532848 2.206779 10 H 2.159379 3.458778 3.880390 3.273975 2.526529 11 H 2.192994 2.958609 3.443758 3.299812 2.558121 12 C 2.532794 2.919072 2.538872 1.533759 3.509987 13 H 3.276417 3.881414 3.459054 2.159824 4.184399 14 H 3.297225 3.439562 2.955314 2.192971 4.203154 15 C 3.508799 3.265712 3.263509 3.505045 4.020923 16 C 2.678174 2.934669 2.559053 1.770201 3.589177 17 C 1.773496 2.560052 2.933589 2.676316 2.344608 18 H 4.494726 4.344759 4.342744 4.491144 4.898289 19 H 3.513189 3.947176 3.469019 2.323954 4.393006 20 H 2.325542 3.468855 3.945979 3.511880 2.566094 21 H 3.584004 2.904016 2.901449 3.580260 4.083856 22 O 2.639783 2.942986 3.430473 3.612708 2.888897 23 O 3.616206 3.433491 2.942710 2.636757 4.420632 6 7 8 9 10 6 H 0.000000 7 H 2.566647 0.000000 8 H 4.301072 2.471151 0.000000 9 C 3.445134 3.978688 3.509976 0.000000 10 H 4.318417 4.955022 4.182034 1.107282 0.000000 11 H 3.683046 4.414814 4.205455 1.104662 1.761550 12 C 3.977901 3.444325 2.206762 1.543131 2.186148 13 H 4.956052 4.318081 2.526103 2.186174 2.302654 14 H 4.410036 3.679453 2.558299 2.185911 2.901563 15 C 3.565621 3.561947 4.016306 4.628447 4.994145 16 C 3.838800 3.286224 2.341918 3.010833 3.287172 17 C 3.287519 3.837161 3.587697 2.590506 2.700563 18 H 4.564084 4.560608 4.893854 5.601651 5.844642 19 H 4.899129 4.151540 2.565330 3.469890 3.498997 20 H 4.151408 4.897456 4.392408 2.825764 2.489227 21 H 2.960243 2.955649 4.078759 4.814998 5.382542 22 O 3.264476 4.072626 4.417059 3.861574 4.047721 23 O 4.076733 3.263363 2.884962 4.299536 4.659454 11 12 13 14 15 11 H 0.000000 12 C 2.185942 0.000000 13 H 2.899266 1.107223 0.000000 14 H 2.305701 1.104665 1.761627 0.000000 15 C 5.554404 4.627775 4.996354 5.551739 0.000000 16 C 4.065909 2.589676 2.702586 3.605686 2.354951 17 C 3.607058 3.012231 3.291948 4.066317 2.354961 18 H 6.562489 5.601190 5.847293 6.560275 1.098153 19 H 4.538758 2.825581 2.491564 3.813129 3.175286 20 H 3.812561 3.472103 3.505413 4.540706 3.175541 21 H 5.600585 4.813811 5.383759 5.596628 1.098550 22 O 4.769035 4.299595 4.663168 5.298173 1.445733 23 O 5.299842 3.860880 4.049182 4.767120 1.445581 16 17 18 19 20 16 C 0.000000 17 C 1.529847 0.000000 18 H 3.152287 3.151985 0.000000 19 H 1.093335 2.285245 3.742914 0.000000 20 H 2.285791 1.093144 3.742938 2.633217 0.000000 21 H 2.948322 2.948588 1.863138 3.905062 3.905345 22 O 2.370448 1.439560 2.064267 3.201809 2.036805 23 O 1.439906 2.370536 2.064152 2.036710 3.202113 21 22 23 21 H 0.000000 22 O 2.083695 0.000000 23 O 2.083752 2.318142 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950782 1.1153664 1.0206893 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2362436070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000198 0.000001 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798532398065E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.87D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.68D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043867743 0.013331587 -0.033501904 2 6 -0.002090021 0.002108824 0.001583077 3 6 -0.002087082 -0.002084595 0.001556675 4 6 -0.043488654 -0.013187979 -0.033345010 5 1 -0.001219820 0.000702332 -0.000783505 6 1 0.004224465 -0.000972596 0.000698289 7 1 0.004217819 0.000987610 0.000698648 8 1 -0.001192931 -0.000693879 -0.000769757 9 6 -0.003052410 0.000243901 -0.000326890 10 1 0.001774148 0.000034084 -0.000023069 11 1 -0.001721181 -0.000594466 0.002204475 12 6 -0.003085626 -0.000241704 -0.000336014 13 1 0.001755315 -0.000029155 -0.000016067 14 1 -0.001726950 0.000584662 0.002189182 15 6 0.006286057 -0.000016009 -0.001861052 16 6 0.037454382 0.012572269 0.033969130 17 6 0.037724928 -0.012728437 0.034080659 18 1 0.000549527 -0.000001708 -0.000331370 19 1 -0.001117867 -0.002792075 -0.000311292 20 1 -0.001134497 0.002802641 -0.000317422 21 1 0.000170894 0.000000559 -0.000085893 22 8 0.005812693 0.002559558 -0.002478859 23 8 0.005814552 -0.002585423 -0.002492032 ------------------------------------------------------------------- Cartesian Forces: Max 0.043867743 RMS 0.013256555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005379 at pt 29 Maximum DWI gradient std dev = 0.001401151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.57828 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880506 -1.312237 0.149150 2 6 0 0.626799 -0.674329 1.471482 3 6 0 0.624479 0.669462 1.473134 4 6 0 0.876320 1.311708 0.152193 5 1 0 0.854377 -2.411353 0.172111 6 1 0 0.331337 -1.291420 2.309058 7 1 0 0.327093 1.283544 2.312200 8 1 0 0.848202 2.410849 0.179047 9 6 0 2.120479 -0.769009 -0.580140 10 1 0 2.111571 -1.146270 -1.620955 11 1 0 3.053842 -1.153314 -0.132623 12 6 0 2.119408 0.773933 -0.576345 13 1 0 2.113412 1.156390 -1.615219 14 1 0 3.050659 1.157269 -0.123609 15 6 0 -2.350742 -0.000819 0.318517 16 6 0 -0.442170 0.769716 -0.833473 17 6 0 -0.442041 -0.768412 -0.835364 18 1 0 -3.395985 -0.001049 -0.018681 19 1 0 -0.378362 1.306630 -1.786275 20 1 0 -0.377733 -1.303795 -1.788793 21 1 0 -2.195896 -0.001688 1.406178 22 8 0 -1.704648 -1.158578 -0.255835 23 8 0 -1.705723 1.158202 -0.254125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489918 0.000000 3 C 2.397001 1.343794 0.000000 4 C 2.623950 2.397317 1.490232 0.000000 5 H 1.099667 2.181149 3.352154 3.723179 0.000000 6 H 2.228727 1.081496 2.151688 3.424231 2.468677 7 H 3.423905 2.151719 1.081465 2.228918 4.302357 8 H 3.723345 3.352272 2.181087 1.099828 4.822211 9 C 1.537691 2.539527 2.919444 2.532514 2.205944 10 H 2.162484 3.462721 3.883518 3.272851 2.529042 11 H 2.197281 2.948409 3.435517 3.301372 2.552092 12 C 2.532455 2.918723 2.538916 1.537933 3.508068 13 H 3.275237 3.884492 3.462940 2.162930 4.184318 14 H 3.298851 3.431351 2.945148 2.197196 4.200734 15 C 3.491341 3.263233 3.261036 3.487738 4.013091 16 C 2.655098 2.922461 2.543271 1.733121 3.579306 17 C 1.736129 2.544171 2.921320 2.653346 2.322705 18 H 4.476132 4.342428 4.340418 4.472708 4.889943 19 H 3.491286 3.943035 3.469210 2.309092 4.379305 20 H 2.310597 3.469107 3.941871 3.490119 2.567085 21 H 3.572380 2.902467 2.899903 3.568752 4.078427 22 O 2.621192 2.941728 3.428687 3.595858 2.881179 23 O 3.599205 3.431697 2.941450 2.618320 4.413334 6 7 8 9 10 6 H 0.000000 7 H 2.574970 0.000000 8 H 4.302429 2.468342 0.000000 9 C 3.438228 3.974272 3.508069 0.000000 10 H 4.316863 4.955609 4.182009 1.107114 0.000000 11 H 3.659633 4.398931 4.203004 1.104141 1.761549 12 C 3.973467 3.437410 2.205918 1.542948 2.185967 13 H 4.956564 4.316449 2.528599 2.186002 2.302669 14 H 4.394163 3.656081 2.552231 2.187282 2.903485 15 C 3.580706 3.577032 4.008595 4.624881 4.998584 16 C 3.836939 3.278878 2.320253 2.999838 3.288270 17 C 3.280098 3.835264 3.577912 2.575199 2.698307 18 H 4.579995 4.576515 4.885639 5.597891 5.849101 19 H 4.901560 4.158810 2.566369 3.465147 3.499116 20 H 4.158764 4.899923 4.378800 2.826288 2.499923 21 H 2.977500 2.972906 4.073415 4.813038 5.387751 22 O 3.277432 4.084940 4.409872 3.858567 4.053052 23 O 4.089031 3.276289 2.877376 4.296540 4.663748 11 12 13 14 15 11 H 0.000000 12 C 2.187313 0.000000 13 H 2.901247 1.107054 0.000000 14 H 2.310602 1.104149 1.761628 0.000000 15 C 5.544484 4.624204 5.000714 5.541821 0.000000 16 C 4.051090 2.574454 2.700305 3.585242 2.358697 17 C 3.586529 3.001157 3.292929 4.051395 2.358767 18 H 6.552936 5.597423 5.851672 6.550720 1.098288 19 H 4.534965 2.826048 2.502153 3.813784 3.166994 20 H 3.813299 3.467377 3.505488 4.536910 3.167218 21 H 5.590518 4.811843 5.388889 5.586570 1.098628 22 O 4.760088 4.296596 4.667397 5.290896 1.444896 23 O 5.292573 3.857864 4.054427 4.758173 1.444748 16 17 18 19 20 16 C 0.000000 17 C 1.538129 0.000000 18 H 3.159587 3.159368 0.000000 19 H 1.095527 2.283437 3.733693 0.000000 20 H 2.283909 1.095353 3.733670 2.610426 0.000000 21 H 2.947313 2.947606 1.862911 3.899600 3.899877 22 O 2.376097 1.443004 2.063186 3.190381 2.032672 23 O 1.443306 2.376252 2.063076 2.032585 3.190642 21 22 23 21 H 0.000000 22 O 2.083747 0.000000 23 O 2.083799 2.316781 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010501 1.1201170 1.0241984 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6086574186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000234 0.000001 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880007493362E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.92D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.27D-09 Max=4.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040620784 0.012050795 -0.029977981 2 6 -0.001627281 0.001507162 0.000548996 3 6 -0.001618378 -0.001475970 0.000538531 4 6 -0.040183817 -0.011882142 -0.029769995 5 1 -0.001323735 0.000654871 -0.000847360 6 1 0.004144190 -0.000911973 0.000551543 7 1 0.004137044 0.000926178 0.000553646 8 1 -0.001296270 -0.000644775 -0.000833249 9 6 -0.003913214 0.000256715 -0.000231316 10 1 0.001754628 -0.000027583 0.000042027 11 1 -0.001823110 -0.000551046 0.002287478 12 6 -0.003933650 -0.000256044 -0.000239468 13 1 0.001733874 0.000032101 0.000049056 14 1 -0.001825205 0.000539232 0.002268681 15 6 0.006505262 -0.000019320 -0.001821619 16 6 0.033535617 0.010289679 0.030927706 17 6 0.033839953 -0.010460967 0.031080597 18 1 0.000574714 -0.000002399 -0.000338138 19 1 -0.000678100 -0.002583095 -0.000057304 20 1 -0.000690240 0.002590549 -0.000057987 21 1 0.000196739 0.000000817 -0.000087073 22 8 0.006558495 0.002453813 -0.002284164 23 8 0.006553268 -0.002486598 -0.002302606 ------------------------------------------------------------------- Cartesian Forces: Max 0.040620784 RMS 0.012050748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.001440126 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83611 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865065 -1.307738 0.137955 2 6 0 0.626255 -0.673806 1.471509 3 6 0 0.623940 0.668953 1.473161 4 6 0 0.861063 1.307282 0.141090 5 1 0 0.847907 -2.408457 0.168007 6 1 0 0.350679 -1.295690 2.311532 7 1 0 0.346400 1.287876 2.314689 8 1 0 0.841865 2.408004 0.175012 9 6 0 2.118749 -0.768906 -0.580196 10 1 0 2.119781 -1.146570 -1.620638 11 1 0 3.045103 -1.155801 -0.121611 12 6 0 2.117673 0.773831 -0.576404 13 1 0 2.121520 1.156711 -1.614868 14 1 0 3.041921 1.159694 -0.112696 15 6 0 -2.348114 -0.000827 0.317804 16 6 0 -0.429668 0.773363 -0.821825 17 6 0 -0.429413 -0.772130 -0.823647 18 1 0 -3.393206 -0.001062 -0.020296 19 1 0 -0.380659 1.295055 -1.786367 20 1 0 -0.380077 -1.292196 -1.788880 21 1 0 -2.194890 -0.001683 1.405767 22 8 0 -1.702589 -1.157869 -0.256483 23 8 0 -1.703666 1.157482 -0.254780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495750 0.000000 3 C 2.397546 1.342762 0.000000 4 C 2.615025 2.397887 1.496030 0.000000 5 H 1.101262 2.181115 3.350230 3.715860 0.000000 6 H 2.233646 1.080888 2.153453 3.427357 2.465803 7 H 3.427010 2.153478 1.080862 2.233783 4.303793 8 H 3.716000 3.350365 2.181050 1.101412 4.816470 9 C 1.542013 2.538913 2.918591 2.532308 2.205215 10 H 2.166319 3.466338 3.886548 3.272529 2.531654 11 H 2.200688 2.936184 3.425647 3.302396 2.545721 12 C 2.532245 2.917864 2.538298 1.542218 3.506195 13 H 3.274840 3.887459 3.466494 2.166752 4.184633 14 H 3.299962 3.421530 2.932984 2.200529 4.198118 15 C 3.473454 3.260492 3.258307 3.470043 4.004207 16 C 2.632203 2.910095 2.527440 1.696544 3.568746 17 C 1.699185 2.528210 2.908884 2.630589 2.300542 18 H 4.457052 4.339831 4.337833 4.453831 4.880374 19 H 3.468339 3.937518 3.467816 2.292840 4.364053 20 H 2.294192 3.467744 3.936378 3.467347 2.565813 21 H 3.560401 2.900850 2.898293 3.556916 4.072251 22 O 2.602093 2.940032 3.426615 3.578735 2.872141 23 O 3.581890 3.429610 2.939761 2.599421 4.405133 6 7 8 9 10 6 H 0.000000 7 H 2.583572 0.000000 8 H 4.303874 2.465439 0.000000 9 C 3.430112 3.968871 3.506214 0.000000 10 H 4.314385 4.955624 4.182395 1.106865 0.000000 11 H 3.633136 4.380652 4.200352 1.103685 1.761644 12 C 3.968042 3.429296 2.205184 1.542742 2.185948 13 H 4.956487 4.313893 2.531190 2.185990 2.303289 14 H 4.375908 3.629663 2.545840 2.188676 2.905699 15 C 3.596541 3.592870 3.999853 4.620521 5.003236 16 C 3.835081 3.271808 2.298376 2.988546 3.289975 17 C 3.272921 3.833362 3.567453 2.559767 2.696996 18 H 4.596755 4.593274 4.876225 5.593274 5.853743 19 H 4.903019 4.165012 2.565196 3.458587 3.498743 20 H 4.165021 4.901410 4.363656 2.824691 2.509741 21 H 2.995794 2.991197 4.067337 4.810423 5.393170 22 O 3.290837 4.097677 4.401805 3.854699 4.058516 23 O 4.101749 3.289673 2.868493 4.292753 4.668294 11 12 13 14 15 11 H 0.000000 12 C 2.188708 0.000000 13 H 2.903538 1.106806 0.000000 14 H 2.315515 1.103699 1.761723 0.000000 15 C 5.532978 4.619844 5.005272 5.530336 0.000000 16 C 4.035593 2.559136 2.698969 3.564273 2.361898 17 C 3.565434 2.989777 3.294497 4.035784 2.362040 18 H 6.541828 5.592807 5.856219 6.539629 1.098420 19 H 4.529234 2.824420 2.511862 3.812290 3.158754 20 H 3.811857 3.460826 3.505055 4.531162 3.158943 21 H 5.578746 4.809223 5.394211 5.574829 1.098701 22 O 4.749608 4.292809 4.671862 5.282248 1.444041 23 O 5.283921 3.853993 4.059789 4.747714 1.443900 16 17 18 19 20 16 C 0.000000 17 C 1.545494 0.000000 18 H 3.166187 3.166068 0.000000 19 H 1.097682 2.280890 3.724831 0.000000 20 H 2.281269 1.097532 3.724763 2.587252 0.000000 21 H 2.945993 2.946318 1.862691 3.893930 3.894193 22 O 2.381091 1.446184 2.062079 3.178817 2.028625 23 O 1.446430 2.381330 2.061978 2.028555 3.179036 21 22 23 21 H 0.000000 22 O 2.083795 0.000000 23 O 2.083839 2.315352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072899 1.1252143 1.0279498 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0164686019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000273 0.000001 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953062163574E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.95D-09 Max=3.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036082254 0.010230715 -0.025633995 2 6 -0.001107422 0.001036898 -0.000322000 3 6 -0.001089780 -0.000998896 -0.000313981 4 6 -0.035607049 -0.010042848 -0.025386336 5 1 -0.001377704 0.000565347 -0.000864235 6 1 0.003979456 -0.000823388 0.000403943 7 1 0.003972379 0.000836198 0.000408375 8 1 -0.001349927 -0.000553880 -0.000849773 9 6 -0.004665866 0.000242482 -0.000051426 10 1 0.001680041 -0.000090472 0.000115218 11 1 -0.001869791 -0.000477993 0.002303117 12 6 -0.004670465 -0.000243011 -0.000058335 13 1 0.001657713 0.000094212 0.000121777 14 1 -0.001867249 0.000464393 0.002280630 15 6 0.006595685 -0.000023149 -0.001736839 16 6 0.028535982 0.007880433 0.026858544 17 6 0.028854468 -0.008057666 0.027041275 18 1 0.000588890 -0.000003170 -0.000337185 19 1 -0.000307924 -0.002321894 0.000101155 20 1 -0.000315603 0.002325576 0.000105322 21 1 0.000223563 0.000001056 -0.000086604 22 8 0.007118113 0.002261015 -0.002037001 23 8 0.007104745 -0.002301958 -0.002061647 ------------------------------------------------------------------- Cartesian Forces: Max 0.036082254 RMS 0.010489815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006137 at pt 19 Maximum DWI gradient std dev = 0.001655743 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09393 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849438 -1.303457 0.127088 2 6 0 0.625883 -0.673391 1.471174 3 6 0 0.623579 0.668558 1.472835 4 6 0 0.845663 1.303092 0.130345 5 1 0 0.840206 -2.405678 0.163264 6 1 0 0.372095 -1.300130 2.313671 7 1 0 0.367779 1.292381 2.316859 8 1 0 0.834318 2.405292 0.170351 9 6 0 2.116405 -0.768800 -0.580153 10 1 0 2.128790 -1.147274 -1.619860 11 1 0 3.034853 -1.158219 -0.108857 12 6 0 2.115331 0.773724 -0.576364 13 1 0 2.130402 1.157431 -1.614055 14 1 0 3.031696 1.162032 -0.100078 15 6 0 -2.345037 -0.000839 0.317023 16 6 0 -0.417635 0.776479 -0.810363 17 6 0 -0.417232 -0.775328 -0.812096 18 1 0 -3.389917 -0.001082 -0.022149 19 1 0 -0.381515 1.283120 -1.785845 20 1 0 -0.380964 -1.280253 -1.788328 21 1 0 -2.193560 -0.001677 1.405297 22 8 0 -1.700028 -1.157127 -0.257145 23 8 0 -1.701112 1.156724 -0.255451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501175 0.000000 3 C 2.398101 1.341952 0.000000 4 C 2.606554 2.398460 1.501410 0.000000 5 H 1.102853 2.181142 3.348556 3.708920 0.000000 6 H 2.238082 1.080282 2.155453 3.430442 2.462846 7 H 3.430083 2.155472 1.080262 2.238153 4.305438 8 H 3.709033 3.348713 2.181083 1.102984 4.810979 9 C 1.546368 2.537459 2.917068 2.532258 2.204704 10 H 2.170937 3.469552 3.889430 3.273214 2.534475 11 H 2.202908 2.921419 3.413664 3.302699 2.539031 12 C 2.532195 2.916335 2.536848 1.546520 3.504510 13 H 3.275427 3.890260 3.469640 2.171337 4.185596 14 H 3.300378 3.409626 2.918321 2.202666 4.195299 15 C 3.455077 3.257416 3.255253 3.451904 3.994078 16 C 2.609679 2.897666 2.511726 1.660775 3.557561 17 C 1.662962 2.512331 2.896378 2.608242 2.278271 18 H 4.437407 4.336896 4.334922 4.434440 4.869333 19 H 3.444553 3.930771 3.465097 2.275555 4.347282 20 H 2.276674 3.465022 3.929650 3.443775 2.562528 21 H 3.547997 2.899103 2.896558 3.544686 4.065169 22 O 2.582407 2.937848 3.424194 3.561371 2.861540 23 O 3.564285 3.427165 2.937596 2.579985 4.395944 6 7 8 9 10 6 H 0.000000 7 H 2.592516 0.000000 8 H 4.305534 2.462464 0.000000 9 C 3.420401 3.962176 3.504549 0.000000 10 H 4.310685 4.954880 4.183448 1.106520 0.000000 11 H 3.602646 4.359222 4.197490 1.103319 1.761874 12 C 3.961318 3.419602 2.204674 1.542529 2.186161 13 H 4.955631 4.310120 2.533988 2.186211 2.304713 14 H 4.354526 3.599310 2.539153 2.190055 2.908241 15 C 3.613525 3.609866 3.989897 4.615100 5.008089 16 C 3.833479 3.265356 2.276449 2.976952 3.292476 17 C 3.266324 3.831712 3.556392 2.544240 2.696861 18 H 4.614793 4.611321 4.865373 5.587516 5.858547 19 H 4.903788 4.170576 2.562074 3.450170 3.497999 20 H 4.170598 4.902206 4.347019 2.821014 2.518915 21 H 3.015577 3.010978 4.060374 4.806900 5.398767 22 O 3.305032 4.111132 4.392777 3.849713 4.064104 23 O 4.115179 3.303860 2.858082 4.287949 4.673132 11 12 13 14 15 11 H 0.000000 12 C 2.190089 0.000000 13 H 2.906181 1.106463 0.000000 14 H 2.320269 1.103339 1.761953 0.000000 15 C 5.519430 4.614430 5.010010 5.516838 0.000000 16 C 4.019309 2.543753 2.698803 3.542745 2.364339 17 C 3.543733 2.978088 3.296837 4.019383 2.364566 18 H 6.528717 5.587059 5.860908 6.526563 1.098551 19 H 4.521503 2.820739 2.520920 3.808738 3.150559 20 H 3.808322 3.452414 3.504231 4.523405 3.150711 21 H 5.564760 4.805701 5.399691 5.560906 1.098766 22 O 4.737203 4.288012 4.676599 5.271848 1.443158 23 O 5.273501 3.849014 4.065256 4.735361 1.443024 16 17 18 19 20 16 C 0.000000 17 C 1.551808 0.000000 18 H 3.171804 3.171802 0.000000 19 H 1.099798 2.277426 3.716219 0.000000 20 H 2.277698 1.099679 3.716108 2.563374 0.000000 21 H 2.944246 2.944606 1.862492 3.888136 3.888380 22 O 2.385249 1.448898 2.060919 3.167050 2.024750 23 O 1.449077 2.385586 2.060827 2.024702 3.167231 21 22 23 21 H 0.000000 22 O 2.083831 0.000000 23 O 2.083863 2.313851 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0137375 1.1307379 1.0320029 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4631481999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000318 0.000001 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101549231893 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.66D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=4.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030203382 0.007861469 -0.020459955 2 6 -0.000507422 0.000660795 -0.000989346 3 6 -0.000478513 -0.000616227 -0.000961344 4 6 -0.029724359 -0.007666594 -0.020194654 5 1 -0.001369151 0.000432995 -0.000825758 6 1 0.003711219 -0.000699717 0.000262541 7 1 0.003705034 0.000710540 0.000269756 8 1 -0.001341689 -0.000420881 -0.000811235 9 6 -0.005247079 0.000193145 0.000234289 10 1 0.001540221 -0.000149683 0.000194665 11 1 -0.001841913 -0.000371426 0.002231245 12 6 -0.005233692 -0.000194624 0.000228522 13 1 0.001517051 0.000152229 0.000200114 14 1 -0.001833983 0.000356559 0.002205295 15 6 0.006511135 -0.000027429 -0.001592889 16 6 0.022469516 0.005374467 0.021694729 17 6 0.022770075 -0.005542376 0.021885574 18 1 0.000587094 -0.000003965 -0.000324416 19 1 -0.000024875 -0.002004516 0.000161250 20 1 -0.000028817 0.002004270 0.000168887 21 1 0.000251251 0.000001217 -0.000083593 22 8 0.007396962 0.001958265 -0.001730946 23 8 0.007375317 -0.002008515 -0.001762731 ------------------------------------------------------------------- Cartesian Forces: Max 0.030203382 RMS 0.008568570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006558 at pt 19 Maximum DWI gradient std dev = 0.002175562 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35170 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833643 -1.299625 0.116704 2 6 0 0.625807 -0.673068 1.470426 3 6 0 0.623524 0.668263 1.472109 4 6 0 0.830141 1.299373 0.120117 5 1 0 0.830855 -2.403242 0.157803 6 1 0 0.396649 -1.304757 2.315528 7 1 0 0.392295 1.297073 2.318776 8 1 0 0.825156 2.402941 0.164990 9 6 0 2.113181 -0.768708 -0.579886 10 1 0 2.138854 -1.148555 -1.618353 11 1 0 3.022579 -1.160395 -0.093695 12 6 0 2.112121 0.773631 -0.576101 13 1 0 2.140304 1.158724 -1.612512 14 1 0 3.019493 1.164099 -0.085110 15 6 0 -2.341288 -0.000856 0.316151 16 6 0 -0.406369 0.778919 -0.799334 17 6 0 -0.405803 -0.777859 -0.800958 18 1 0 -3.385877 -0.001113 -0.024326 19 1 0 -0.380959 1.270582 -1.785095 20 1 0 -0.380427 -1.267729 -1.787522 21 1 0 -2.191687 -0.001669 1.404742 22 8 0 -1.696774 -1.156360 -0.257824 23 8 0 -1.697868 1.155933 -0.256147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506098 0.000000 3 C 2.398719 1.341333 0.000000 4 C 2.599002 2.399085 1.506278 0.000000 5 H 1.104385 2.181405 3.347316 3.702806 0.000000 6 H 2.241833 1.079695 2.157692 3.433545 2.459874 7 H 3.433183 2.157702 1.079682 2.241833 4.307490 8 H 3.702891 3.347496 2.181358 1.104492 4.806192 9 C 1.550590 2.534799 2.914557 2.532420 2.204597 10 H 2.176425 3.472169 3.892044 3.275264 2.537682 11 H 2.203428 2.903184 3.398705 3.301962 2.532109 12 C 2.532365 2.913818 2.534203 1.550676 3.503252 13 H 3.277352 3.892771 3.472183 2.176766 4.187633 14 H 3.299789 3.394791 2.900250 2.203107 4.192263 15 C 3.436097 3.253901 3.251779 3.433218 3.982338 16 C 2.587876 2.885388 2.496473 1.626413 3.545840 17 C 1.628057 2.496876 2.884028 2.586664 2.256195 18 H 4.417055 4.333522 4.331591 4.414401 4.856359 19 H 3.420243 3.922980 3.461380 2.257748 4.329010 20 H 2.258553 3.461265 3.921884 3.419733 2.557515 21 H 3.535018 2.897130 2.894609 3.531914 4.056867 22 O 2.561992 2.935098 3.421359 3.543834 2.848923 23 O 3.546453 3.424290 2.934886 2.559879 4.385604 6 7 8 9 10 6 H 0.000000 7 H 2.601836 0.000000 8 H 4.307604 2.459493 0.000000 9 C 3.408409 3.953623 3.503313 0.000000 10 H 4.305241 4.953034 4.185599 1.106055 0.000000 11 H 3.566610 4.333308 4.194395 1.103089 1.762298 12 C 3.952727 3.407653 2.204574 1.542343 2.186733 13 H 4.953642 4.304613 2.537164 2.186789 2.307287 14 H 4.328698 3.563498 2.532271 2.191335 2.911139 15 C 3.632349 3.628719 3.978374 4.608120 5.013102 16 C 3.832611 3.260208 2.254777 2.965036 3.296075 17 C 3.260987 3.830802 3.544828 2.528683 2.698301 18 H 4.634857 4.631414 4.852640 5.580098 5.863463 19 H 4.904299 4.176168 2.557300 3.439762 3.497068 20 H 4.176151 4.902754 4.328920 2.815224 2.527765 21 H 3.037606 3.033010 4.052218 4.801978 5.404446 22 O 3.320629 4.125823 4.382639 3.843144 4.069784 23 O 4.129831 3.319477 2.845705 4.281722 4.678323 11 12 13 14 15 11 H 0.000000 12 C 2.191370 0.000000 13 H 2.909214 1.106001 0.000000 14 H 2.324512 1.103115 1.762373 0.000000 15 C 5.503051 4.607471 5.014881 5.500555 0.000000 16 C 4.002068 2.528370 2.700195 3.520655 2.365643 17 C 3.521415 2.966079 3.300248 4.002036 2.365960 18 H 6.512838 5.579665 5.865683 6.510774 1.098677 19 H 4.511602 2.814973 2.529637 3.803204 3.142401 20 H 3.802765 3.442018 3.503197 4.513475 3.142513 21 H 5.547660 4.800791 5.405227 5.543922 1.098823 22 O 4.722208 4.281804 4.681662 5.259043 1.442233 23 O 5.260645 3.842466 4.070786 4.720468 1.442108 16 17 18 19 20 16 C 0.000000 17 C 1.556779 0.000000 18 H 3.175934 3.176056 0.000000 19 H 1.101864 2.272719 3.707701 0.000000 20 H 2.272874 1.101783 3.707548 2.538312 0.000000 21 H 2.941875 2.942273 1.862344 3.882322 3.882541 22 O 2.388238 1.450815 2.059658 3.154992 2.021175 23 O 1.450918 2.388682 2.059580 2.021158 3.155139 21 22 23 21 H 0.000000 22 O 2.083838 0.000000 23 O 2.083855 2.312294 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202744 1.1368287 1.0364592 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9542068999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106515497972 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023037180 0.004997282 -0.014546263 2 6 0.000203663 0.000349976 -0.001391051 3 6 0.000245651 -0.000299510 -0.001343811 4 6 -0.022606699 -0.004815966 -0.014298021 5 1 -0.001280721 0.000261875 -0.000720930 6 1 0.003305870 -0.000528422 0.000134363 7 1 0.003301794 0.000536776 0.000144394 8 1 -0.001254851 -0.000250431 -0.000707120 9 6 -0.005555653 0.000096981 0.000657057 10 1 0.001318852 -0.000196840 0.000277219 11 1 -0.001709574 -0.000226915 0.002038740 12 6 -0.005524232 -0.000099571 0.000651344 13 1 0.001296205 0.000197709 0.000280703 14 1 -0.001696108 0.000211878 0.002010419 15 6 0.006168900 -0.000031686 -0.001364082 16 6 0.015490561 0.002879828 0.015434640 17 6 0.015727350 -0.003015716 0.015599511 18 1 0.000560438 -0.000004659 -0.000292084 19 1 0.000154268 -0.001617471 0.000126004 20 1 0.000152507 0.001614051 0.000134707 21 1 0.000279117 0.000001186 -0.000076383 22 8 0.007244189 0.001509936 -0.001354890 23 8 0.007215651 -0.001570289 -0.001394465 ------------------------------------------------------------------- Cartesian Forces: Max 0.023037180 RMS 0.006326698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006688 at pt 19 Maximum DWI gradient std dev = 0.003330816 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60936 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817766 -1.296745 0.107183 2 6 0 0.626365 -0.672838 1.469164 3 6 0 0.624123 0.668077 1.470893 4 6 0 0.814585 1.296629 0.110783 5 1 0 0.819056 -2.401612 0.151544 6 1 0 0.426258 -1.309459 2.317278 7 1 0 0.421882 1.301839 2.320633 8 1 0 0.813596 2.401416 0.158859 9 6 0 2.108539 -0.768678 -0.579076 10 1 0 2.150321 -1.150742 -1.615537 11 1 0 3.007469 -1.161876 -0.074973 12 6 0 2.107513 0.773599 -0.575297 13 1 0 2.151559 1.160908 -1.609665 14 1 0 3.004525 1.165434 -0.066674 15 6 0 -2.336445 -0.000884 0.315167 16 6 0 -0.396516 0.780394 -0.789414 17 6 0 -0.395794 -0.779426 -0.790925 18 1 0 -3.380638 -0.001161 -0.026910 19 1 0 -0.379007 1.257210 -1.784801 20 1 0 -0.378491 -1.254398 -1.787155 21 1 0 -2.188769 -0.001659 1.404067 22 8 0 -1.692482 -1.155624 -0.258520 23 8 0 -1.693595 1.155155 -0.256869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510260 0.000000 3 C 2.399526 1.340918 0.000000 4 C 2.593378 2.399880 1.510381 0.000000 5 H 1.105759 2.182181 3.346890 3.698469 0.000000 6 H 2.244540 1.079179 2.160131 3.436730 2.457131 7 H 3.436383 2.160130 1.079173 2.244478 4.310249 8 H 3.698524 3.347087 2.182154 1.105833 4.803037 9 C 1.554317 2.530081 2.910349 2.532927 2.205232 10 H 2.182838 3.473645 3.894025 3.279329 2.541558 11 H 2.201401 2.879787 3.379167 3.299621 2.525353 12 C 2.532893 2.909604 2.529520 1.554326 3.502911 13 H 3.281254 3.894615 3.473583 2.183086 4.191536 14 H 3.297645 3.375454 2.877115 2.201032 4.189000 15 C 3.416367 3.249842 3.247796 3.413840 3.968306 16 C 2.567659 2.873907 2.482601 1.594873 3.533862 17 C 1.595915 2.482775 2.872510 2.566729 2.235083 18 H 4.395807 4.329603 4.327748 4.393531 4.840603 19 H 3.396256 3.914607 3.457295 2.240414 4.309498 20 H 2.240835 3.457103 3.913568 3.396077 2.551229 21 H 3.521137 2.894771 2.892295 3.518276 4.046677 22 O 2.540669 2.931727 3.418100 3.526374 2.833454 23 O 3.528638 3.420960 2.931591 2.538927 4.373879 6 7 8 9 10 6 H 0.000000 7 H 2.611304 0.000000 8 H 4.310383 2.456782 0.000000 9 C 3.392843 3.942102 3.502988 0.000000 10 H 4.297047 4.949353 4.189647 1.105427 0.000000 11 H 3.522399 4.300475 4.191039 1.103086 1.762999 12 C 3.941159 3.392167 2.205219 1.542282 2.187926 13 H 4.949774 4.296381 2.541000 2.187983 2.311658 14 H 4.296020 3.519643 2.525606 2.192290 2.914329 15 C 3.654223 3.650665 3.964624 4.598594 5.018053 16 C 3.833534 3.257925 2.234123 2.952824 3.301234 17 C 3.258470 3.831716 3.533053 2.513300 2.701955 18 H 4.658253 4.654882 4.837198 5.570012 5.868286 19 H 4.905435 4.183062 2.551337 3.427227 3.496339 20 H 4.182944 4.903964 4.309642 2.807258 2.536747 21 H 3.063113 3.058545 4.042216 4.794583 5.409815 22 O 3.338781 4.142667 4.371174 3.834090 4.075371 23 O 4.146606 3.337706 2.830549 4.273310 4.683891 11 12 13 14 15 11 H 0.000000 12 C 2.192329 0.000000 13 H 2.912591 1.105381 0.000000 14 H 2.327327 1.103115 1.763063 0.000000 15 C 5.482475 4.597990 5.019654 5.480152 0.000000 16 C 3.983711 2.513176 2.703755 3.498241 2.365126 17 C 3.498721 2.953798 3.305184 3.983615 2.365522 18 H 6.492879 5.569630 5.870326 6.490981 1.098797 19 H 4.499301 2.807055 2.538447 3.795875 3.134363 20 H 3.795372 3.429516 3.502336 4.501159 3.134428 21 H 5.525808 4.793426 5.410415 5.522272 1.098869 22 O 4.703538 4.273430 4.687064 5.242708 1.441259 23 O 5.244209 3.833458 4.076187 4.701980 1.441148 16 17 18 19 20 16 C 0.000000 17 C 1.559821 0.000000 18 H 3.177613 3.177847 0.000000 19 H 1.103836 2.266265 3.699117 0.000000 20 H 2.266316 1.103799 3.698912 2.511610 0.000000 21 H 2.938560 2.938991 1.862323 3.876708 3.876900 22 O 2.389465 1.451337 2.058227 3.142693 2.018181 23 O 1.451367 2.390002 2.058169 2.018201 3.142805 21 22 23 21 H 0.000000 22 O 2.083778 0.000000 23 O 2.083777 2.310780 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265633 1.1437231 1.0414805 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4946983585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000463 -0.000001 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110045431725 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.13D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014989591 0.001900107 -0.008296013 2 6 0.001047760 0.000087676 -0.001423140 3 6 0.001102692 -0.000033447 -0.001362322 4 6 -0.014672750 -0.001760574 -0.008108492 5 1 -0.001087971 0.000071184 -0.000536797 6 1 0.002707647 -0.000292168 0.000023849 7 1 0.002707435 0.000297958 0.000035696 8 1 -0.001065991 -0.000062312 -0.000525232 9 6 -0.005400175 -0.000056330 0.001244917 10 1 0.000992241 -0.000214047 0.000354612 11 1 -0.001428127 -0.000046940 0.001671893 12 6 -0.005355534 0.000051329 0.001236112 13 1 0.000972502 0.000212758 0.000354966 14 1 -0.001410447 0.000033929 0.001644111 15 6 0.005420790 -0.000034472 -0.001006176 16 6 0.008177140 0.000710475 0.008347262 17 6 0.008299962 -0.000786922 0.008443634 18 1 0.000492412 -0.000004951 -0.000224862 19 1 0.000210970 -0.001137422 0.000012553 20 1 0.000208947 0.001133302 0.000018731 21 1 0.000303919 0.000000774 -0.000061837 22 8 0.006398857 0.000872425 -0.000898295 23 8 0.006367312 -0.000942331 -0.000945170 ------------------------------------------------------------------- Cartesian Forces: Max 0.014989591 RMS 0.003945401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005905 at pt 28 Maximum DWI gradient std dev = 0.006056804 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25718 NET REACTION COORDINATE UP TO THIS POINT = 3.86654 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802298 -1.295974 0.099543 2 6 0 0.628576 -0.672735 1.467302 3 6 0 0.626419 0.668051 1.469117 4 6 0 0.799459 1.296012 0.103349 5 1 0 0.803572 -2.401798 0.144835 6 1 0 0.463608 -1.313451 2.319473 7 1 0 0.459276 1.305900 2.323013 8 1 0 0.798421 2.401720 0.152307 9 6 0 2.101487 -0.768861 -0.576774 10 1 0 2.163043 -1.154296 -1.610124 11 1 0 2.988875 -1.161457 -0.051403 12 6 0 2.100527 0.773772 -0.573014 13 1 0 2.164006 1.164415 -1.604251 14 1 0 2.986185 1.164826 -0.043538 15 6 0 -2.329793 -0.000932 0.314153 16 6 0 -0.389602 0.780498 -0.782742 17 6 0 -0.388793 -0.779587 -0.784180 18 1 0 -3.373540 -0.001239 -0.029605 19 1 0 -0.375983 1.243704 -1.786448 20 1 0 -0.375522 -1.240927 -1.788751 21 1 0 -2.183534 -0.001654 1.403277 22 8 0 -1.686724 -1.155167 -0.259174 23 8 0 -1.687870 1.154621 -0.257575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513067 0.000000 3 C 2.400846 1.340789 0.000000 4 C 2.591990 2.401153 1.513142 0.000000 5 H 1.106752 2.183850 3.347997 3.698045 0.000000 6 H 2.245686 1.078854 2.162398 3.439956 2.455428 7 H 3.439656 2.162383 1.078854 2.245603 4.313934 8 H 3.698073 3.348184 2.183846 1.106792 4.803527 9 C 1.556645 2.521300 2.902793 2.534077 2.207213 10 H 2.189671 3.472325 3.894083 3.286238 2.546430 11 H 2.195904 2.848916 3.352652 3.294942 2.520418 12 C 2.534084 2.902053 2.520807 1.556592 3.504518 13 H 3.287959 3.894497 3.472196 2.189796 4.198566 14 H 3.293231 3.349266 2.846648 2.195577 4.185701 15 C 3.396055 3.245462 3.243558 3.393924 3.951051 16 C 2.551625 2.865532 2.473017 1.569961 3.522935 17 C 1.570452 2.472980 2.864202 2.551030 2.217289 18 H 4.373859 4.325341 4.323631 4.372008 4.820931 19 H 3.375688 3.907527 3.454691 2.226147 4.290791 20 H 2.226195 3.454408 3.906634 3.375897 2.544924 21 H 3.505736 2.891784 2.889408 3.503141 4.033258 22 O 2.518678 2.928152 3.414929 3.510100 2.814052 23 O 3.511964 3.417654 2.928165 2.517352 4.360887 6 7 8 9 10 6 H 0.000000 7 H 2.619357 0.000000 8 H 4.314071 2.455159 0.000000 9 C 3.371568 3.925589 3.504586 0.000000 10 H 4.284290 4.942161 4.196857 1.104610 0.000000 11 H 3.467149 4.257296 4.187579 1.103450 1.763990 12 C 3.924600 3.371029 2.207212 1.542638 2.190194 13 H 4.942346 4.283635 2.545829 2.190245 2.318718 14 H 4.253124 3.464929 2.520828 2.192299 2.917204 15 C 3.680639 3.677259 3.947741 4.584726 5.021820 16 C 3.838793 3.262263 2.216772 2.940827 3.308170 17 C 3.262554 3.837072 3.522385 2.498925 2.708221 18 H 4.686552 4.683365 4.817942 5.555588 5.872081 19 H 4.909434 4.193948 2.545388 3.413442 3.496877 20 H 4.193674 4.908138 4.291238 2.797734 2.546317 21 H 3.093152 3.088699 4.029044 4.782324 5.413124 22 O 3.361309 4.162914 4.358521 3.821080 4.079924 23 O 4.166703 3.360440 2.811566 4.261561 4.689352 11 12 13 14 15 11 H 0.000000 12 C 2.192340 0.000000 13 H 2.915720 1.104573 0.000000 14 H 2.326297 1.103476 1.764031 0.000000 15 C 5.456068 4.584209 5.023201 5.454041 0.000000 16 C 3.964865 2.498954 2.709831 3.477078 2.361812 17 C 3.477273 2.941807 3.311864 3.964816 2.362228 18 H 6.467372 5.555298 5.873898 6.465756 1.098898 19 H 4.485248 2.797563 2.547750 3.787893 3.127142 20 H 3.787329 3.415823 3.502701 4.487147 3.127134 21 H 5.496822 4.781233 5.413507 5.493628 1.098901 22 O 4.680217 4.261757 4.692315 5.221584 1.440312 23 O 5.222898 3.820536 4.080513 4.678964 1.440223 16 17 18 19 20 16 C 0.000000 17 C 1.560085 0.000000 18 H 3.175250 3.175519 0.000000 19 H 1.105518 2.257966 3.690762 0.000000 20 H 2.257966 1.105520 3.690465 2.484632 0.000000 21 H 2.934048 2.934492 1.862597 3.872016 3.872176 22 O 2.388189 1.449592 2.056599 3.131324 2.016485 23 O 1.449575 2.388739 2.056566 2.016541 3.131359 21 22 23 21 H 0.000000 22 O 2.083544 0.000000 23 O 2.083527 2.309789 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0314154 1.1516082 1.0471584 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0630863439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000579 -0.000002 0.000476 Rot= 1.000000 0.000000 0.000037 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112168603923 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.16D-08 Max=3.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007534961 -0.000550753 -0.002987839 2 6 0.001898890 -0.000107225 -0.000961025 3 6 0.001961854 0.000158987 -0.000902026 4 6 -0.007370946 0.000626430 -0.002888117 5 1 -0.000773993 -0.000074163 -0.000280618 6 1 0.001866358 -0.000001699 -0.000074852 7 1 0.001871943 0.000005532 -0.000064479 8 1 -0.000758956 0.000078937 -0.000273395 9 6 -0.004422462 -0.000233092 0.001895317 10 1 0.000556337 -0.000163733 0.000396227 11 1 -0.000963291 0.000117994 0.001085381 12 6 -0.004379639 0.000222626 0.001877955 13 1 0.000542917 0.000160263 0.000392244 14 1 -0.000945866 -0.000125463 0.001064076 15 6 0.004070967 -0.000032357 -0.000472997 16 6 0.002231339 -0.000416577 0.001715009 17 6 0.002231793 0.000412356 0.001720222 18 1 0.000358435 -0.000004233 -0.000097956 19 1 0.000137061 -0.000565726 -0.000119397 20 1 0.000132482 0.000565716 -0.000119267 21 1 0.000313131 -0.000000125 -0.000035153 22 8 0.004502331 0.000091524 -0.000409854 23 8 0.004474277 -0.000165218 -0.000459456 ------------------------------------------------------------------- Cartesian Forces: Max 0.007534961 RMS 0.001986832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003537 at pt 33 Maximum DWI gradient std dev = 0.012523393 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12176 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788749 -1.298392 0.095324 2 6 0 0.634371 -0.672774 1.465354 3 6 0 0.632383 0.668212 1.467297 4 6 0 0.786207 1.298562 0.099315 5 1 0 0.784996 -2.404605 0.139812 6 1 0 0.506180 -1.314589 2.322855 7 1 0 0.502105 1.307129 2.326652 8 1 0 0.780197 2.404632 0.147437 9 6 0 2.092008 -0.769481 -0.571187 10 1 0 2.173704 -1.158329 -1.600950 11 1 0 2.969874 -1.158073 -0.026015 12 6 0 2.091140 0.774360 -0.567491 13 1 0 2.174369 1.168302 -1.595164 14 1 0 2.967516 1.161269 -0.018705 15 6 0 -2.321332 -0.001007 0.313796 16 6 0 -0.387504 0.779723 -0.783574 17 6 0 -0.386749 -0.778766 -0.785066 18 1 0 -3.365204 -0.001345 -0.029734 19 1 0 -0.373819 1.234789 -1.791916 20 1 0 -0.373527 -1.231896 -1.794304 21 1 0 -2.173790 -0.001673 1.402788 22 8 0 -1.680413 -1.155584 -0.259709 23 8 0 -1.681611 1.154901 -0.258201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514005 0.000000 3 C 2.402975 1.340989 0.000000 4 C 2.596958 2.403182 1.514060 0.000000 5 H 1.107114 2.186090 3.350778 3.703389 0.000000 6 H 2.245441 1.078734 2.163194 3.442543 2.455922 7 H 3.442343 2.163178 1.078739 2.245399 4.317321 8 H 3.703400 3.350910 2.186100 1.107133 4.809246 9 C 1.556428 2.506304 2.890136 2.536038 2.210754 10 H 2.194325 3.465188 3.889223 3.294292 2.551855 11 H 2.189000 2.813232 3.321019 3.289250 2.520919 12 C 2.536108 2.889434 2.505913 1.556364 3.508861 13 H 3.295796 3.889463 3.465036 2.194361 4.207869 14 H 3.287850 3.318089 2.811433 2.188810 4.183776 15 C 3.376913 3.242459 3.240810 3.375156 3.931518 16 C 2.544522 2.865598 2.473665 1.557653 3.516723 17 C 1.557849 2.473522 2.864527 2.544258 2.207202 18 H 4.353538 4.322349 4.320892 4.352083 4.798809 19 H 3.366043 3.907051 3.457733 2.219567 4.280142 20 H 2.219460 3.457434 3.906444 3.366600 2.541304 21 H 3.488206 2.887916 2.885743 3.485862 4.015421 22 O 2.498641 2.926973 3.414353 3.497991 2.792475 23 O 3.499472 3.416842 2.927247 2.497715 4.348868 6 7 8 9 10 6 H 0.000000 7 H 2.621723 0.000000 8 H 4.317422 2.455774 0.000000 9 C 3.344769 3.903533 3.508883 0.000000 10 H 4.266298 4.929379 4.206353 1.103760 0.000000 11 H 3.407562 4.207391 4.185408 1.104022 1.764739 12 C 3.902551 3.344389 2.210765 1.543845 2.193203 13 H 4.929349 4.265721 2.551252 2.193242 2.326638 14 H 4.203684 3.405910 2.521491 2.190787 2.917905 15 C 3.708994 3.706023 3.928646 4.566325 5.021056 16 C 3.851586 3.277661 2.206952 2.931402 3.314202 17 C 3.277744 3.850170 3.516440 2.487985 2.713974 18 H 4.716661 4.713888 4.796297 5.537542 5.872549 19 H 4.919865 4.211303 2.541924 3.404053 3.500479 20 H 4.210905 4.918908 4.280862 2.790825 2.555618 21 H 3.122900 3.118798 4.011515 4.762682 5.409344 22 O 3.387641 4.185403 4.346897 3.804900 4.080828 23 O 4.188874 3.387220 2.790497 4.247518 4.692277 11 12 13 14 15 11 H 0.000000 12 C 2.190814 0.000000 13 H 2.916689 1.103734 0.000000 14 H 2.319355 1.104038 1.764753 0.000000 15 C 5.426890 4.565936 5.022225 5.425252 0.000000 16 C 3.949802 2.488050 2.715302 3.462190 2.356576 17 C 3.462218 2.932486 3.317629 3.949955 2.356909 18 H 6.439817 5.537381 5.874139 6.438566 1.098945 19 H 4.474872 2.790561 2.556637 3.783411 3.123144 20 H 3.782939 3.406570 3.506049 4.476892 3.122999 21 H 5.462236 4.761707 5.409533 5.459497 1.098942 22 O 4.656156 4.247826 4.695022 5.198955 1.439699 23 O 5.200007 3.804487 4.081205 4.655296 1.439635 16 17 18 19 20 16 C 0.000000 17 C 1.558490 0.000000 18 H 3.169391 3.169559 0.000000 19 H 1.106358 2.251293 3.685336 0.000000 20 H 2.251307 1.106374 3.684847 2.466686 0.000000 21 H 2.929433 2.929863 1.863220 3.869738 3.869858 22 O 2.385679 1.446222 2.055158 3.125497 2.017117 23 O 1.446198 2.386069 2.055137 2.017173 3.125300 21 22 23 21 H 0.000000 22 O 2.082985 0.000000 23 O 2.082976 2.310486 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322532 1.1593817 1.0526210 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5235543884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000620 -0.000001 0.000614 Rot= 1.000000 0.000000 0.000021 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113279168324 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003236571 -0.000942747 -0.000611255 2 6 0.002054498 -0.000149450 -0.000263858 3 6 0.002113985 0.000187643 -0.000226098 4 6 -0.003168669 0.000972396 -0.000568117 5 1 -0.000425793 -0.000070509 -0.000072414 6 1 0.000982697 0.000160813 -0.000142988 7 1 0.000992813 -0.000159064 -0.000138777 8 1 -0.000417757 0.000072554 -0.000069505 9 6 -0.002537521 -0.000257206 0.001970252 10 1 0.000179613 -0.000046374 0.000318785 11 1 -0.000457063 0.000116499 0.000486412 12 6 -0.002515869 0.000241246 0.001945531 13 1 0.000173186 0.000042253 0.000312050 14 1 -0.000446205 -0.000117909 0.000475419 15 6 0.002373582 -0.000023470 0.000121003 16 6 -0.000028112 -0.000187409 -0.001394224 17 6 -0.000058632 0.000217286 -0.001430023 18 1 0.000180521 -0.000002574 0.000068099 19 1 0.000019416 -0.000110846 -0.000149441 20 1 0.000014407 0.000116384 -0.000153164 21 1 0.000284586 -0.000000773 -0.000000679 22 8 0.001973408 -0.000318726 -0.000219273 23 8 0.001949480 0.000259986 -0.000257736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236571 RMS 0.001035247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022106290 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37493 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777271 -1.301351 0.093282 2 6 0 0.643485 -0.672812 1.464342 3 6 0 0.641785 0.668394 1.466415 4 6 0 0.774991 1.301628 0.097425 5 1 0 0.766831 -2.407563 0.137461 6 1 0 0.545896 -1.313564 2.326467 7 1 0 0.542432 1.306222 2.330515 8 1 0 0.762408 2.407676 0.145205 9 6 0 2.083444 -0.770313 -0.562443 10 1 0 2.180060 -1.160148 -1.589919 11 1 0 2.955235 -1.155128 -0.004382 12 6 0 2.082643 0.775113 -0.558886 13 1 0 2.180421 1.169837 -1.584363 14 1 0 2.953168 1.158239 0.002325 15 6 0 -2.312312 -0.001107 0.315922 16 6 0 -0.388578 0.779529 -0.790757 17 6 0 -0.387917 -0.778413 -0.792414 18 1 0 -3.358416 -0.001481 -0.020713 19 1 0 -0.374169 1.233442 -1.799633 20 1 0 -0.374082 -1.230185 -1.802266 21 1 0 -2.156681 -0.001726 1.403893 22 8 0 -1.676528 -1.156430 -0.261274 23 8 0 -1.677829 1.155574 -0.259871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514188 0.000000 3 C 2.404942 1.341209 0.000000 4 C 2.602983 2.405030 1.514220 0.000000 5 H 1.107143 2.187508 3.353099 3.709416 0.000000 6 H 2.245173 1.078586 2.162647 3.443885 2.457112 7 H 3.443806 2.162647 1.078594 2.245172 4.318801 8 H 3.709420 3.353158 2.187520 1.107151 4.815248 9 C 1.555013 2.488141 2.874808 2.537797 2.214481 10 H 2.195659 3.453559 3.879566 3.298740 2.556776 11 H 2.185050 2.781001 3.292496 3.286256 2.525436 12 C 2.537917 2.874216 2.487831 1.554964 3.513644 13 H 3.300014 3.879708 3.453418 2.195681 4.214345 14 H 3.285177 3.290118 2.779568 2.184962 4.184887 15 C 3.359423 3.241418 3.240147 3.358020 3.912032 16 C 2.543775 2.874008 2.483712 1.554139 3.514842 17 C 1.554216 2.483524 2.873299 2.543764 2.202781 18 H 4.336654 4.321028 4.319941 4.335562 4.778275 19 H 3.366618 3.914455 3.466772 2.219019 4.279151 20 H 2.218960 3.466531 3.914188 3.367383 2.539772 21 H 3.466238 2.880094 2.878260 3.464144 3.992346 22 O 2.483514 2.931569 3.418986 3.490080 2.773865 23 O 3.491234 3.421170 2.932237 2.483005 4.339376 6 7 8 9 10 6 H 0.000000 7 H 2.619792 0.000000 8 H 4.318843 2.457065 0.000000 9 C 3.317375 3.880196 3.513618 0.000000 10 H 4.246423 4.912698 4.213046 1.103183 0.000000 11 H 3.356021 4.163125 4.186220 1.104325 1.764893 12 C 3.879359 3.317071 2.214503 1.545430 2.194938 13 H 4.912591 4.245925 2.556250 2.194973 2.329991 14 H 4.160097 3.354700 2.526051 2.189679 2.916823 15 C 3.732852 3.730583 3.909639 4.548172 5.015676 16 C 3.869286 3.299473 2.202648 2.926607 3.316460 17 C 3.299366 3.868325 3.514760 2.482051 2.715924 18 H 4.740725 4.738668 4.776270 5.522537 5.871936 19 H 4.935429 4.231261 2.540281 3.403753 3.506756 20 H 4.230810 4.934900 4.279987 2.790713 2.563911 21 H 3.142608 3.139198 3.988809 4.736651 5.395570 22 O 3.414713 4.207827 4.337798 3.791725 4.079042 23 O 4.210789 3.415018 2.772472 4.236480 4.692004 11 12 13 14 15 11 H 0.000000 12 C 2.189686 0.000000 13 H 2.915843 1.103164 0.000000 14 H 2.313378 1.104335 1.764894 0.000000 15 C 5.401982 4.547904 5.016657 5.400713 0.000000 16 C 3.942381 2.482079 2.716967 3.455382 2.352633 17 C 3.455369 2.927738 3.319522 3.942725 2.352850 18 H 6.418205 5.522486 5.873305 6.417287 1.098935 19 H 4.473603 2.790241 2.564434 3.784690 3.123472 20 H 3.784491 3.406276 3.511848 4.475680 3.123153 21 H 5.426349 4.735805 5.395618 5.424064 1.099046 22 O 4.638882 4.236838 4.694480 5.182785 1.439495 23 O 5.183618 3.791478 4.079287 4.638414 1.439451 16 17 18 19 20 16 C 0.000000 17 C 1.557943 0.000000 18 H 3.165893 3.165913 0.000000 19 H 1.106379 2.249942 3.687183 0.000000 20 H 2.249958 1.106387 3.686447 2.463629 0.000000 21 H 2.924558 2.924984 1.863778 3.868536 3.868621 22 O 2.384765 1.444135 2.054392 3.126368 2.019025 23 O 1.444098 2.384907 2.054348 2.019024 3.125794 21 22 23 21 H 0.000000 22 O 2.082468 0.000000 23 O 2.082488 2.312006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299772 1.1649156 1.0565717 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7800785484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000578 0.000000 0.000713 Rot= 1.000000 0.000000 -0.000042 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820853984 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.81D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001198877 -0.000240070 -0.000128731 2 6 0.001106244 -0.000097135 0.000061718 3 6 0.001147517 0.000116351 0.000077672 4 6 -0.001170523 0.000251919 -0.000112670 5 1 -0.000165439 -0.000001915 -0.000011676 6 1 0.000391690 0.000115168 -0.000147311 7 1 0.000400347 -0.000116573 -0.000149122 8 1 -0.000161355 0.000003107 -0.000010756 9 6 -0.000761831 -0.000115910 0.001082479 10 1 0.000054817 0.000006765 0.000156322 11 1 -0.000152036 0.000027875 0.000171380 12 6 -0.000758455 0.000100937 0.001060367 13 1 0.000051398 -0.000010031 0.000150566 14 1 -0.000146910 -0.000027234 0.000166075 15 6 0.001096865 -0.000013754 0.000533564 16 6 -0.000220779 -0.000005823 -0.000955326 17 6 -0.000228618 0.000031043 -0.000978562 18 1 0.000065657 -0.000001648 0.000173277 19 1 -0.000010518 0.000008013 -0.000071410 20 1 -0.000012080 -0.000003465 -0.000074034 21 1 0.000228134 -0.000000679 0.000009935 22 8 0.000234047 -0.000059028 -0.000495546 23 8 0.000210706 0.000032087 -0.000508209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198877 RMS 0.000446662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032159316 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.62998 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769290 -1.302200 0.092201 2 6 0 0.651447 -0.672790 1.464479 3 6 0 0.650140 0.668513 1.466629 4 6 0 0.767263 1.302577 0.096419 5 1 0 0.754123 -2.408368 0.136123 6 1 0 0.575240 -1.313131 2.328797 7 1 0 0.572673 1.305929 2.333005 8 1 0 0.750183 2.408569 0.143932 9 6 0 2.079538 -0.770883 -0.553801 10 1 0 2.186483 -1.160799 -1.579859 11 1 0 2.946427 -1.154305 0.013063 12 6 0 2.078715 0.775511 -0.550566 13 1 0 2.186279 1.169875 -1.574844 14 1 0 2.944610 1.157476 0.018802 15 6 0 -2.300847 -0.001257 0.326083 16 6 0 -0.390672 0.779684 -0.797146 17 6 0 -0.390003 -0.778284 -0.799010 18 1 0 -3.354838 -0.001707 0.014878 19 1 0 -0.374285 1.234634 -1.805408 20 1 0 -0.374166 -1.230806 -1.808368 21 1 0 -2.118086 -0.001881 1.410171 22 8 0 -1.678710 -1.155438 -0.268653 23 8 0 -1.680200 1.154441 -0.267196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514329 0.000000 3 C 2.405610 1.341304 0.000000 4 C 2.604781 2.405633 1.514342 0.000000 5 H 1.107143 2.187991 3.353842 3.711181 0.000000 6 H 2.245025 1.078374 2.162372 3.444170 2.457512 7 H 3.444155 2.162376 1.078382 2.245037 4.319169 8 H 3.711179 3.353858 2.187997 1.107144 4.816945 9 C 1.554466 2.474372 2.863071 2.538520 2.216772 10 H 2.196410 3.444196 3.871412 3.300351 2.559820 11 H 2.183589 2.757788 3.272377 3.285113 2.528639 12 C 2.538627 2.862704 2.474137 1.554444 3.516131 13 H 3.301220 3.871512 3.444074 2.196437 4.216906 14 H 3.284419 3.270848 2.756788 2.183556 4.186555 15 C 3.342588 3.234648 3.233846 3.341561 3.893984 16 C 2.543755 2.882818 2.494058 1.553284 3.513576 17 C 1.553288 2.493818 2.882401 2.543824 2.200152 18 H 4.325007 4.313005 4.312380 4.324294 4.763431 19 H 3.368117 3.922060 3.475078 2.219166 4.279522 20 H 2.219178 3.474880 3.922018 3.368843 2.537860 21 H 3.429987 2.850154 2.848804 3.428234 3.957772 22 O 2.478801 2.943863 3.429511 3.486818 2.766288 23 O 3.487729 3.431333 2.944955 2.478757 4.333843 6 7 8 9 10 6 H 0.000000 7 H 2.619065 0.000000 8 H 4.319177 2.457512 0.000000 9 C 3.296409 3.862310 3.516096 0.000000 10 H 4.230473 4.898943 4.216018 1.102845 0.000000 11 H 3.318188 4.131536 4.187443 1.104465 1.764924 12 C 3.861812 3.296133 2.216801 1.546398 2.195531 13 H 4.898895 4.230073 2.559478 2.195555 2.330679 14 H 4.129635 3.317176 2.529111 2.189701 2.916311 15 C 3.742160 3.740801 3.892200 4.533684 5.011316 16 C 3.883861 3.317049 2.200101 2.926672 3.319615 17 C 3.316765 3.883324 3.513573 2.481695 2.719251 18 H 4.745479 4.744361 4.762066 5.517922 5.881575 19 H 4.948167 4.245972 2.538203 3.407325 3.513759 20 H 4.245502 4.947980 4.280267 2.793945 2.571778 21 H 3.133250 3.130842 3.954819 4.697722 5.367745 22 O 3.442660 4.230328 4.332654 3.788616 4.081545 23 O 4.232623 3.443752 2.765614 4.233750 4.694109 11 12 13 14 15 11 H 0.000000 12 C 2.189701 0.000000 13 H 2.915661 1.102831 0.000000 14 H 2.311788 1.104468 1.764915 0.000000 15 C 5.381578 4.533481 5.011924 5.380697 0.000000 16 C 3.941190 2.481671 2.719879 3.454360 2.349528 17 C 3.454362 2.927554 3.321817 3.941525 2.349666 18 H 6.405811 5.517906 5.882499 6.405213 1.098974 19 H 4.476716 2.793319 2.571739 3.787975 3.127671 20 H 3.788113 3.409399 3.517624 4.478472 3.127263 21 H 5.378594 4.697017 5.367577 5.376886 1.099386 22 O 4.633708 4.233944 4.695887 5.177575 1.439757 23 O 5.178274 3.788579 4.081647 4.633645 1.439729 16 17 18 19 20 16 C 0.000000 17 C 1.557969 0.000000 18 H 3.171156 3.171077 0.000000 19 H 1.106274 2.250539 3.704818 0.000000 20 H 2.250536 1.106269 3.703959 2.465442 0.000000 21 H 2.909819 2.910249 1.864510 3.861316 3.861413 22 O 2.383913 1.443707 2.054481 3.126593 2.019464 23 O 1.443666 2.383875 2.054423 2.019392 3.125754 21 22 23 21 H 0.000000 22 O 2.083794 0.000000 23 O 2.083838 2.309880 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281890 1.1669026 1.0586645 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8803270530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000819 -0.000001 0.001003 Rot= 1.000000 0.000002 -0.000157 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008430158 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135461 0.000003501 0.000036276 2 6 0.000100128 -0.000047942 0.000076151 3 6 0.000110433 0.000055758 0.000078307 4 6 -0.000130410 -0.000000578 0.000037373 5 1 -0.000016734 0.000010594 0.000003793 6 1 0.000050588 0.000051589 -0.000089385 7 1 0.000053167 -0.000054161 -0.000093654 8 1 -0.000015401 -0.000009766 0.000003674 9 6 -0.000027779 -0.000025591 0.000187120 10 1 0.000010822 0.000004815 0.000044194 11 1 -0.000028454 0.000005878 0.000016933 12 6 -0.000031763 0.000016055 0.000172830 13 1 0.000008979 -0.000006440 0.000039441 14 1 -0.000025254 -0.000004280 0.000015186 15 6 0.000458089 -0.000005120 0.000507373 16 6 -0.000050913 0.000011761 -0.000125170 17 6 -0.000047514 -0.000001736 -0.000131609 18 1 0.000188050 -0.000000700 0.000187441 19 1 0.000006880 0.000001202 -0.000007267 20 1 0.000007706 0.000000235 -0.000008144 21 1 0.000121588 -0.000000402 -0.000159241 22 8 -0.000300581 0.000194248 -0.000402752 23 8 -0.000306165 -0.000198918 -0.000388870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507373 RMS 0.000140932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087949976 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24027 NET REACTION COORDINATE UP TO THIS POINT = 4.87025 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766382 -1.302132 0.092202 2 6 0 0.649783 -0.672661 1.464572 3 6 0 0.648752 0.668693 1.466644 4 6 0 0.764587 1.302616 0.096253 5 1 0 0.750439 -2.408278 0.136220 6 1 0 0.576806 -1.312949 2.328975 7 1 0 0.574807 1.306183 2.333031 8 1 0 0.747038 2.408594 0.143734 9 6 0 2.078884 -0.771103 -0.549565 10 1 0 2.189622 -1.161362 -1.574992 11 1 0 2.943712 -1.154197 0.020632 12 6 0 2.077971 0.775446 -0.546874 13 1 0 2.188648 1.169419 -1.570880 14 1 0 2.942116 1.157577 0.025004 15 6 0 -2.285093 -0.001509 0.342882 16 6 0 -0.391035 0.780149 -0.800564 17 6 0 -0.390242 -0.778485 -0.802626 18 1 0 -3.349288 -0.001898 0.068880 19 1 0 -0.372542 1.235737 -1.808336 20 1 0 -0.371837 -1.231376 -1.811612 21 1 0 -2.063961 -0.002452 1.420132 22 8 0 -1.682556 -1.152868 -0.278203 23 8 0 -1.684032 1.151793 -0.275949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514341 0.000000 3 C 2.405635 1.341355 0.000000 4 C 2.604751 2.405659 1.514348 0.000000 5 H 1.107137 2.187925 3.353821 3.711136 0.000000 6 H 2.244818 1.078187 2.162335 3.444051 2.457248 7 H 3.444027 2.162328 1.078187 2.244818 4.319033 8 H 3.711134 3.353834 2.187924 1.107136 4.816879 9 C 1.554516 2.471593 2.860662 2.538654 2.217073 10 H 2.196580 3.442221 3.869746 3.300753 2.560136 11 H 2.183523 2.752990 3.268137 3.284850 2.529136 12 C 2.538703 2.860533 2.471501 1.554509 3.516398 13 H 3.301098 3.869798 3.442174 2.196594 4.216937 14 H 3.284586 3.267556 2.752609 2.183517 4.187021 15 C 3.326554 3.212807 3.212392 3.325976 3.879394 16 C 2.544118 2.885272 2.496760 1.553291 3.513772 17 C 1.553288 2.496606 2.885034 2.544129 2.199730 18 H 4.316236 4.288408 4.288096 4.315840 4.754257 19 H 3.368972 3.924163 3.477079 2.219232 4.280331 20 H 2.219246 3.476960 3.924134 3.369350 2.537449 21 H 3.385766 2.795633 2.794891 3.384752 3.918836 22 O 2.481285 2.950876 3.434760 3.486850 2.768982 23 O 3.487378 3.435802 2.951593 2.481333 4.332509 6 7 8 9 10 6 H 0.000000 7 H 2.619136 0.000000 8 H 4.319044 2.457234 0.000000 9 C 3.291782 3.858332 3.516383 0.000000 10 H 4.226714 4.895820 4.216592 1.102753 0.000000 11 H 3.309969 4.124606 4.187363 1.104452 1.764857 12 C 3.858159 3.291662 2.217091 1.546551 2.195613 13 H 4.895820 4.226548 2.560018 2.195622 2.330785 14 H 4.123891 3.309566 2.529329 2.189773 2.916112 15 C 3.722218 3.721530 3.878412 4.520291 5.004655 16 C 3.887388 3.320991 2.199714 2.927436 3.320993 17 C 3.320807 3.887095 3.513755 2.482071 2.720081 18 H 4.716047 4.715504 4.753521 5.517173 5.892894 19 H 4.951202 4.248924 2.537642 3.409017 3.516421 20 H 4.248651 4.951101 4.280729 2.794753 2.573317 21 H 3.084972 3.083668 3.917149 4.651204 5.329804 22 O 3.453653 4.238061 4.331855 3.790489 4.083564 23 O 4.239336 3.454413 2.768715 4.234611 4.695039 11 12 13 14 15 11 H 0.000000 12 C 2.189770 0.000000 13 H 2.915858 1.102748 0.000000 14 H 2.311779 1.104452 1.764851 0.000000 15 C 5.364042 4.520139 5.004790 5.363604 0.000000 16 C 3.941649 2.482010 2.720236 3.454549 2.346468 17 C 3.454586 2.927829 3.321930 3.941817 2.346560 18 H 6.397810 5.517115 5.893177 6.397505 1.098903 19 H 4.478220 2.794310 2.573030 3.788694 3.133108 20 H 3.788923 3.410052 3.518218 4.479122 3.132885 21 H 5.325590 4.650789 5.329552 5.324741 1.099713 22 O 4.635910 4.234636 4.695770 5.178579 1.440287 23 O 5.178954 3.790475 4.083480 4.635930 1.440254 16 17 18 19 20 16 C 0.000000 17 C 1.558635 0.000000 18 H 3.181005 3.180969 0.000000 19 H 1.106123 2.251412 3.730509 0.000000 20 H 2.251404 1.106119 3.730024 2.467115 0.000000 21 H 2.888362 2.888636 1.864926 3.849288 3.849378 22 O 2.382738 1.444042 2.055042 3.124560 2.018784 23 O 1.444015 2.382699 2.054991 2.018727 3.124037 21 22 23 21 H 0.000000 22 O 2.086449 0.000000 23 O 2.086461 2.304662 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267726 1.1685019 1.0611389 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9876555724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole endo IRC pm6 try 1.chk" B after Tr= 0.000698 -0.000005 0.000951 Rot= 1.000000 0.000007 -0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056268371 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015341 -0.000000764 -0.000008953 2 6 -0.000017084 -0.000005761 -0.000002753 3 6 -0.000015045 0.000010270 -0.000003620 4 6 -0.000013215 0.000002012 -0.000010541 5 1 -0.000000845 0.000000777 -0.000000408 6 1 -0.000001983 0.000000867 -0.000002242 7 1 -0.000001582 -0.000000704 -0.000002813 8 1 -0.000000393 -0.000000470 -0.000000727 9 6 0.000000966 -0.000003470 0.000024055 10 1 0.000001030 0.000000663 0.000006027 11 1 -0.000004310 0.000001032 0.000001662 12 6 0.000000671 -0.000000269 0.000019729 13 1 0.000000856 -0.000001073 0.000004222 14 1 -0.000002947 -0.000000493 0.000001536 15 6 0.000050331 -0.000007426 0.000035924 16 6 -0.000032543 0.000007945 -0.000034772 17 6 -0.000032636 -0.000007435 -0.000037078 18 1 0.000384573 -0.000001058 0.000095165 19 1 0.000003706 -0.000003374 -0.000000948 20 1 0.000004482 0.000003994 -0.000000741 21 1 -0.000056150 -0.000000881 -0.000373005 22 8 -0.000128168 0.000218597 0.000140792 23 8 -0.000124372 -0.000212980 0.000149489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384573 RMS 0.000083197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000810 at pt 21 Maximum DWI gradient std dev = 0.427501472 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25102 NET REACTION COORDINATE UP TO THIS POINT = 5.12128 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000334 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12128 2 -0.10785 -4.87025 3 -0.10767 -4.62998 4 -0.10712 -4.37493 5 -0.10601 -4.12176 6 -0.10389 -3.86654 7 -0.10036 -3.60936 8 -0.09539 -3.35170 9 -0.08915 -3.09393 10 -0.08185 -2.83611 11 -0.07370 -2.57828 12 -0.06492 -2.32045 13 -0.05572 -2.06261 14 -0.04628 -1.80478 15 -0.03683 -1.54696 16 -0.02760 -1.28914 17 -0.01891 -1.03133 18 -0.01119 -0.77351 19 -0.00506 -0.51568 20 -0.00122 -0.25787 21 0.00000 0.00000 22 -0.00095 0.25777 23 -0.00327 0.51551 24 -0.00630 0.77327 25 -0.00961 1.03104 26 -0.01297 1.28882 27 -0.01626 1.54662 28 -0.01939 1.80443 29 -0.02234 2.06225 30 -0.02507 2.32009 31 -0.02759 2.57792 32 -0.02990 2.83577 33 -0.03201 3.09362 34 -0.03392 3.35146 35 -0.03564 3.60931 36 -0.03720 3.86716 37 -0.03860 4.12500 38 -0.03985 4.38284 39 -0.04098 4.64067 40 -0.04198 4.89850 41 -0.04288 5.15632 42 -0.04368 5.41414 43 -0.04440 5.67196 44 -0.04504 5.92978 45 -0.04562 6.18761 46 -0.04614 6.44545 47 -0.04661 6.70329 48 -0.04703 6.96114 49 -0.04741 7.21900 50 -0.04775 7.47686 51 -0.04806 7.73473 52 -0.04833 7.99259 53 -0.04858 8.25046 54 -0.04880 8.50833 55 -0.04899 8.76620 56 -0.04916 9.02407 57 -0.04931 9.28195 58 -0.04945 9.53982 59 -0.04956 9.79770 60 -0.04966 10.05557 61 -0.04975 10.31345 62 -0.04983 10.57132 63 -0.04989 10.82919 64 -0.04994 11.08704 65 -0.04999 11.34480 66 -0.05003 11.60215 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766382 -1.302132 0.092202 2 6 0 0.649783 -0.672661 1.464572 3 6 0 0.648752 0.668693 1.466644 4 6 0 0.764587 1.302616 0.096253 5 1 0 0.750439 -2.408278 0.136220 6 1 0 0.576806 -1.312949 2.328975 7 1 0 0.574807 1.306183 2.333031 8 1 0 0.747038 2.408594 0.143734 9 6 0 2.078884 -0.771103 -0.549565 10 1 0 2.189622 -1.161362 -1.574992 11 1 0 2.943712 -1.154197 0.020632 12 6 0 2.077971 0.775446 -0.546874 13 1 0 2.188648 1.169419 -1.570880 14 1 0 2.942116 1.157577 0.025004 15 6 0 -2.285093 -0.001509 0.342882 16 6 0 -0.391035 0.780149 -0.800564 17 6 0 -0.390242 -0.778485 -0.802626 18 1 0 -3.349288 -0.001898 0.068880 19 1 0 -0.372542 1.235737 -1.808336 20 1 0 -0.371837 -1.231376 -1.811612 21 1 0 -2.063961 -0.002452 1.420132 22 8 0 -1.682556 -1.152868 -0.278203 23 8 0 -1.684032 1.151793 -0.275949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514341 0.000000 3 C 2.405635 1.341355 0.000000 4 C 2.604751 2.405659 1.514348 0.000000 5 H 1.107137 2.187925 3.353821 3.711136 0.000000 6 H 2.244818 1.078187 2.162335 3.444051 2.457248 7 H 3.444027 2.162328 1.078187 2.244818 4.319033 8 H 3.711134 3.353834 2.187924 1.107136 4.816879 9 C 1.554516 2.471593 2.860662 2.538654 2.217073 10 H 2.196580 3.442221 3.869746 3.300753 2.560136 11 H 2.183523 2.752990 3.268137 3.284850 2.529136 12 C 2.538703 2.860533 2.471501 1.554509 3.516398 13 H 3.301098 3.869798 3.442174 2.196594 4.216937 14 H 3.284586 3.267556 2.752609 2.183517 4.187021 15 C 3.326554 3.212807 3.212392 3.325976 3.879394 16 C 2.544118 2.885272 2.496760 1.553291 3.513772 17 C 1.553288 2.496606 2.885034 2.544129 2.199730 18 H 4.316236 4.288408 4.288096 4.315840 4.754257 19 H 3.368972 3.924163 3.477079 2.219232 4.280331 20 H 2.219246 3.476960 3.924134 3.369350 2.537449 21 H 3.385766 2.795633 2.794891 3.384752 3.918836 22 O 2.481285 2.950876 3.434760 3.486850 2.768982 23 O 3.487378 3.435802 2.951593 2.481333 4.332509 6 7 8 9 10 6 H 0.000000 7 H 2.619136 0.000000 8 H 4.319044 2.457234 0.000000 9 C 3.291782 3.858332 3.516383 0.000000 10 H 4.226714 4.895820 4.216592 1.102753 0.000000 11 H 3.309969 4.124606 4.187363 1.104452 1.764857 12 C 3.858159 3.291662 2.217091 1.546551 2.195613 13 H 4.895820 4.226548 2.560018 2.195622 2.330785 14 H 4.123891 3.309566 2.529329 2.189773 2.916112 15 C 3.722218 3.721530 3.878412 4.520291 5.004655 16 C 3.887388 3.320991 2.199714 2.927436 3.320993 17 C 3.320807 3.887095 3.513755 2.482071 2.720081 18 H 4.716047 4.715504 4.753521 5.517173 5.892894 19 H 4.951202 4.248924 2.537642 3.409017 3.516421 20 H 4.248651 4.951101 4.280729 2.794753 2.573317 21 H 3.084972 3.083668 3.917149 4.651204 5.329804 22 O 3.453653 4.238061 4.331855 3.790489 4.083564 23 O 4.239336 3.454413 2.768715 4.234611 4.695039 11 12 13 14 15 11 H 0.000000 12 C 2.189770 0.000000 13 H 2.915858 1.102748 0.000000 14 H 2.311779 1.104452 1.764851 0.000000 15 C 5.364042 4.520139 5.004790 5.363604 0.000000 16 C 3.941649 2.482010 2.720236 3.454549 2.346468 17 C 3.454586 2.927829 3.321930 3.941817 2.346560 18 H 6.397810 5.517115 5.893177 6.397505 1.098903 19 H 4.478220 2.794310 2.573030 3.788694 3.133108 20 H 3.788923 3.410052 3.518218 4.479122 3.132885 21 H 5.325590 4.650789 5.329552 5.324741 1.099713 22 O 4.635910 4.234636 4.695770 5.178579 1.440287 23 O 5.178954 3.790475 4.083480 4.635930 1.440254 16 17 18 19 20 16 C 0.000000 17 C 1.558635 0.000000 18 H 3.181005 3.180969 0.000000 19 H 1.106123 2.251412 3.730509 0.000000 20 H 2.251404 1.106119 3.730024 2.467115 0.000000 21 H 2.888362 2.888636 1.864926 3.849288 3.849378 22 O 2.382738 1.444042 2.055042 3.124560 2.018784 23 O 1.444015 2.382699 2.054991 2.018727 3.124037 21 22 23 21 H 0.000000 22 O 2.086449 0.000000 23 O 2.086461 2.304662 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267726 1.1685019 1.0611389 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122503 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122498 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858976 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854600 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858972 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271159 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867849 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858616 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271159 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773291 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899119 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865743 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862696 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862721 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.883922 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483946 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483900 Mulliken charges: 1 1 C -0.122503 2 C -0.159029 3 C -0.159141 4 C -0.122498 5 H 0.141024 6 H 0.145400 7 H 0.145401 8 H 0.141028 9 C -0.271159 10 H 0.132151 11 H 0.141384 12 C -0.271159 13 H 0.132150 14 H 0.141388 15 C 0.226709 16 C 0.100881 17 C 0.100901 18 H 0.134257 19 H 0.137304 20 H 0.137279 21 H 0.116078 22 O -0.483946 23 O -0.483900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018521 2 C -0.013629 3 C -0.013740 4 C 0.018530 9 C 0.002376 12 C 0.002379 15 C 0.477044 16 C 0.238186 17 C 0.238180 22 O -0.483946 23 O -0.483900 APT charges: 1 1 C -0.122503 2 C -0.159029 3 C -0.159141 4 C -0.122498 5 H 0.141024 6 H 0.145400 7 H 0.145401 8 H 0.141028 9 C -0.271159 10 H 0.132151 11 H 0.141384 12 C -0.271159 13 H 0.132150 14 H 0.141388 15 C 0.226709 16 C 0.100881 17 C 0.100901 18 H 0.134257 19 H 0.137304 20 H 0.137279 21 H 0.116078 22 O -0.483946 23 O -0.483900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018521 2 C -0.013629 3 C -0.013740 4 C 0.018530 9 C 0.002376 12 C 0.002379 15 C 0.477044 16 C 0.238186 17 C 0.238180 22 O -0.483946 23 O -0.483900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2727 Y= 0.0018 Z= -0.0530 Tot= 2.2733 N-N= 3.879876555724D+02 E-N=-6.995775391030D+02 KE=-3.767439663761D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 -0.007 61.820 -5.064 0.022 43.106 This type of calculation cannot be archived. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 11 minutes 41.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:46:56 2017.