Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9972. 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 15-Dec-2015 ****************************************** %chk=H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=90,calcall) am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=90,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=90,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=90,44=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; -------------- EXO_TS_IRC_AM1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.38122 -1.35307 -0.13331 C -2.30807 -0.68915 0.66764 C -2.3005 0.70622 0.66563 C -1.36337 1.35674 -0.13513 H -1.22311 -2.43799 -0.02392 H -2.91617 -1.24241 1.39742 H -2.90277 1.26857 1.39325 H -1.19907 2.44162 -0.03339 C -0.96908 0.75857 -1.43931 H -1.70051 1.12864 -2.21094 H 0.04004 1.13955 -1.75448 C -0.97411 -0.76265 -1.43657 H 0.03502 -1.15181 -1.74189 H -1.7016 -1.1306 -2.21295 C 1.42123 -1.14236 0.23624 C 0.29286 -0.70342 1.10032 C 0.29474 0.70667 1.09665 C 1.4273 1.13706 0.23243 O 2.07196 -0.00505 -0.28412 H -0.06778 -1.34118 1.91051 H -0.05827 1.34751 1.90821 O 1.88599 -2.22257 -0.09049 O 1.89898 2.21392 -0.09532 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 = 90 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 -1.381217 -1.353073 -0.133311 2 6 0 -2.308065 -0.689145 0.667642 3 6 0 -2.300504 0.706224 0.665628 4 6 0 -1.363373 1.356739 -0.135127 5 1 0 -1.223107 -2.437986 -0.023921 6 1 0 -2.916169 -1.242411 1.397420 7 1 0 -2.902773 1.268570 1.393254 8 1 0 -1.199073 2.441618 -0.033391 9 6 0 -0.969081 0.758574 -1.439305 10 1 0 -1.700507 1.128639 -2.210939 11 1 0 0.040044 1.139545 -1.754482 12 6 0 -0.974107 -0.762654 -1.436567 13 1 0 0.035022 -1.151805 -1.741885 14 1 0 -1.701597 -1.130600 -2.212949 15 6 0 1.421233 -1.142364 0.236243 16 6 0 0.292864 -0.703423 1.100315 17 6 0 0.294738 0.706671 1.096646 18 6 0 1.427299 1.137063 0.232426 19 8 0 2.071964 -0.005047 -0.284118 20 1 0 -0.067780 -1.341182 1.910510 21 1 0 -0.058265 1.347512 1.908208 22 8 0 1.885992 -2.222569 -0.090485 23 8 0 1.898980 2.213918 -0.095318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.392508 1.395391 0.000000 4 C 2.709871 2.392179 1.393769 0.000000 5 H 1.101817 2.171138 3.394454 3.798944 0.000000 6 H 2.170590 1.099304 2.170655 3.393443 2.513179 7 H 3.393898 2.170907 1.099273 2.171054 4.309086 8 H 3.800374 3.394553 2.171030 1.101956 4.879672 9 C 2.516849 2.885826 2.491219 1.488001 3.505116 10 H 3.252288 3.458279 2.968681 2.115345 4.210911 11 H 3.295652 3.837240 3.394534 2.153848 4.170026 12 C 1.487551 2.492497 2.887240 2.517360 2.205517 13 H 2.152615 3.392629 3.834459 3.290892 2.487680 14 H 2.115900 2.976658 3.466817 3.258619 2.594235 15 C 2.834554 3.781425 4.177676 3.759982 2.956156 16 C 2.178629 2.636710 2.983557 2.917825 2.563354 17 C 2.926459 2.984448 2.630790 2.165453 3.667205 18 C 3.771247 4.180597 3.777539 2.823332 4.457728 19 O 3.710037 4.534147 4.530607 3.698405 4.104191 20 H 2.429498 2.643624 3.275158 3.625185 2.505949 21 H 3.634716 3.278502 2.642516 2.424584 4.406810 22 O 3.381200 4.529488 5.164909 4.834440 3.117264 23 O 4.846087 5.168086 4.526350 3.373320 5.602922 6 7 8 9 10 6 H 0.000000 7 H 2.511020 0.000000 8 H 4.309026 2.512758 0.000000 9 C 3.980214 3.467369 2.205023 0.000000 10 H 4.485529 3.802004 2.591730 1.125767 0.000000 11 H 4.934308 4.311039 2.488566 1.123748 1.799442 12 C 3.468898 3.981647 3.505263 1.521239 2.168939 13 H 4.309637 4.931323 4.165889 2.179295 2.903876 14 H 3.810833 4.494835 4.214706 2.168890 2.259240 15 C 4.491258 5.084123 4.447880 3.483479 4.570713 16 C 3.267518 3.766519 3.660935 3.190550 4.277193 17 C 3.768197 3.260028 2.553135 2.833898 3.885766 18 C 5.087713 4.484901 2.944546 2.946282 3.969039 19 O 5.407413 5.402193 4.092520 3.341486 4.385136 20 H 2.895917 3.887871 4.400926 4.054945 5.074658 21 H 3.890530 2.891822 2.503661 3.518846 4.439846 22 O 5.122043 6.109157 5.592453 4.342577 5.346952 23 O 6.112294 5.115307 3.107027 3.485700 4.313930 11 12 13 14 15 11 H 0.000000 12 C 2.178975 0.000000 13 H 2.291390 1.123832 0.000000 14 H 2.897769 1.125786 1.799499 0.000000 15 C 3.328330 2.946205 2.415504 3.968721 0.000000 16 C 3.407391 2.836282 2.888880 3.890768 1.487450 17 C 2.895027 3.191559 3.402741 4.279525 2.329853 18 C 2.423280 3.487293 3.327951 4.572980 2.279438 19 O 2.756948 3.343749 2.754863 4.384863 1.409864 20 H 4.426940 3.515544 3.658746 4.440340 2.249413 21 H 3.669906 4.059444 4.424756 5.081881 3.344228 22 O 4.180935 3.481875 2.701804 4.309065 1.220490 23 O 2.713438 4.348972 4.184927 5.351104 3.406289 16 17 18 19 20 16 C 0.000000 17 C 1.410100 0.000000 18 C 2.329713 1.488223 0.000000 19 O 2.359996 2.360420 1.409548 0.000000 20 H 1.092345 2.233270 3.345583 3.343674 0.000000 21 H 2.232110 1.092667 2.249319 3.342691 2.688712 22 O 2.502772 3.538618 3.406141 2.233715 2.932243 23 O 3.538365 2.503231 1.220457 2.233691 4.531029 21 22 23 21 H 0.000000 22 O 4.529943 0.000000 23 O 2.931823 4.436509 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2206303 0.8800697 0.6751197 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5639692457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503865732498E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.86D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.35D-06 Max=9.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.67D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.03D-07 Max=5.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=7.65D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.48D-08 Max=1.75D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55585 -1.45793 -1.44462 -1.36911 -1.23276 Alpha occ. eigenvalues -- -1.19071 -1.18189 -0.97168 -0.89278 -0.86965 Alpha occ. eigenvalues -- -0.83220 -0.81051 -0.67991 -0.66456 -0.65446 Alpha occ. eigenvalues -- -0.64669 -0.63200 -0.59047 -0.58383 -0.57058 Alpha occ. eigenvalues -- -0.55535 -0.54841 -0.54268 -0.53005 -0.52350 Alpha occ. eigenvalues -- -0.48044 -0.46981 -0.45555 -0.45530 -0.44555 Alpha occ. eigenvalues -- -0.43250 -0.42551 -0.36686 -0.34261 Alpha virt. eigenvalues -- -0.04052 -0.02024 0.03391 0.05250 0.06292 Alpha virt. eigenvalues -- 0.06712 0.09318 0.10615 0.11574 0.11884 Alpha virt. eigenvalues -- 0.12332 0.12773 0.13247 0.13834 0.14318 Alpha virt. eigenvalues -- 0.14665 0.14746 0.15445 0.15536 0.15768 Alpha virt. eigenvalues -- 0.15889 0.16393 0.17582 0.18180 0.19097 Alpha virt. eigenvalues -- 0.19525 0.22624 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.079927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147879 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.082086 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861776 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860009 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.860033 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861969 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151293 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897224 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892662 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151468 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.892569 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896940 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677066 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.208115 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.202542 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677498 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264528 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829043 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829566 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263173 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262845 Mulliken charges: 1 1 C -0.079927 2 C -0.149790 3 C -0.147879 4 C -0.082086 5 H 0.138224 6 H 0.139991 7 H 0.139967 8 H 0.138031 9 C -0.151293 10 H 0.102776 11 H 0.107338 12 C -0.151468 13 H 0.107431 14 H 0.103060 15 C 0.322934 16 C -0.208115 17 C -0.202542 18 C 0.322502 19 O -0.264528 20 H 0.170957 21 H 0.170434 22 O -0.263173 23 O -0.262845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058297 2 C -0.009799 3 C -0.007912 4 C 0.055945 9 C 0.058822 12 C 0.059022 15 C 0.322934 16 C -0.037159 17 C -0.032107 18 C 0.322502 19 O -0.264528 22 O -0.263173 23 O -0.262845 APT charges: 1 1 C -0.079927 2 C -0.149790 3 C -0.147879 4 C -0.082086 5 H 0.138224 6 H 0.139991 7 H 0.139967 8 H 0.138031 9 C -0.151293 10 H 0.102776 11 H 0.107338 12 C -0.151468 13 H 0.107431 14 H 0.103060 15 C 0.322934 16 C -0.208115 17 C -0.202542 18 C 0.322502 19 O -0.264528 20 H 0.170957 21 H 0.170434 22 O -0.263173 23 O -0.262845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058297 2 C -0.009799 3 C -0.007912 4 C 0.055945 9 C 0.058822 12 C 0.059022 15 C 0.322934 16 C -0.037159 17 C -0.032107 18 C 0.322502 19 O -0.264528 22 O -0.263173 23 O -0.262845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2818 Y= 0.0197 Z= 1.7659 Tot= 5.5692 N-N= 4.705639692457D+02 E-N=-8.432608996463D+02 KE=-4.715513750866D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.464 -0.066 117.854 -8.187 0.040 51.677 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 0.000333255 -0.000631455 0.001226242 2 6 -0.000655545 -0.001811682 0.000278348 3 6 -0.000599337 0.001574679 0.000542518 4 6 -0.000190453 0.001082426 0.000557870 5 1 -0.000110860 -0.000320812 -0.000154564 6 1 -0.000167510 0.000039859 0.000257037 7 1 -0.000183157 -0.000054303 0.000254378 8 1 0.000017723 0.000327838 -0.000070309 9 6 0.000572066 0.000175778 -0.001146804 10 1 -0.000229288 0.000121640 -0.000355946 11 1 0.000285684 0.000058280 0.000075350 12 6 0.000461273 -0.000213173 -0.001121223 13 1 0.000234362 -0.000050324 -0.000086319 14 1 -0.000229327 -0.000138506 -0.000308586 15 6 0.000505500 -0.000114233 0.000503202 16 6 -0.000172569 0.000592965 -0.000059309 17 6 0.000313699 -0.000781091 0.000355459 18 6 0.000588735 0.000080460 0.000392574 19 8 -0.000163861 0.000025784 -0.000030392 20 1 -0.000020383 -0.000238264 -0.000164533 21 1 -0.000042586 0.000292749 -0.000188217 22 8 -0.000233820 -0.000164079 -0.000370297 23 8 -0.000313600 0.000145465 -0.000386480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811682 RMS 0.000504777 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 0.2655 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 -1.462880 -1.356775 -0.149035 2 6 0 -2.370290 -0.693903 0.657602 3 6 0 -2.362686 0.711199 0.655565 4 6 0 -1.445308 1.360897 -0.151095 5 1 0 -1.290147 -2.438816 -0.034241 6 1 0 -2.971498 -1.239537 1.399075 7 1 0 -2.958128 1.265852 1.394964 8 1 0 -1.265810 2.442688 -0.043548 9 6 0 -1.033834 0.758618 -1.446776 10 1 0 -1.761947 1.127319 -2.222980 11 1 0 -0.023977 1.140322 -1.757865 12 6 0 -1.038855 -0.762470 -1.443975 13 1 0 -0.029056 -1.152335 -1.745251 14 1 0 -1.763056 -1.129143 -2.224785 15 6 0 1.357187 -1.142263 0.228123 16 6 0 0.240854 -0.696772 1.104778 17 6 0 0.242926 0.700139 1.101349 18 6 0 1.363232 1.137195 0.224370 19 8 0 2.007563 -0.004933 -0.293109 20 1 0 -0.147646 -1.347193 1.891828 21 1 0 -0.138154 1.353815 1.889698 22 8 0 1.820691 -2.222666 -0.098180 23 8 0 1.833664 2.214249 -0.103018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383277 0.000000 3 C 2.394483 1.405124 0.000000 4 C 2.717729 2.394114 1.383614 0.000000 5 H 1.101738 2.165658 3.398347 3.804674 0.000000 6 H 2.164791 1.099523 2.174588 3.390360 2.513882 7 H 3.390851 2.174832 1.099501 2.165168 4.306895 8 H 3.806032 3.398483 2.165629 1.101843 4.881573 9 C 2.518551 2.885193 2.487555 1.486889 3.504930 10 H 3.249833 3.461891 2.969860 2.108916 4.210759 11 H 3.300647 3.834585 3.387971 2.156512 4.169448 12 C 1.486562 2.488784 2.886572 2.519013 2.204685 13 H 2.155354 3.386035 3.831775 3.295972 2.484540 14 H 2.109659 2.977637 3.470278 3.255987 2.595644 15 C 2.853252 3.778831 4.177977 3.776718 2.959437 16 C 2.215933 2.649159 2.993760 2.941829 2.583804 17 C 2.950276 2.994856 2.643494 2.203486 3.673270 18 C 3.787641 4.180884 3.774899 2.842343 4.460398 19 O 3.727226 4.532563 4.529007 3.715909 4.106786 20 H 2.427973 2.624928 3.266761 3.631970 2.491323 21 H 3.641240 3.270113 2.623849 2.423538 4.405982 22 O 3.396203 4.524671 5.164915 4.848863 3.118995 23 O 4.860199 5.168086 4.521500 3.388537 5.604814 6 7 8 9 10 6 H 0.000000 7 H 2.505429 0.000000 8 H 4.306892 2.513602 0.000000 9 C 3.980708 3.469247 2.204303 0.000000 10 H 4.492695 3.813077 2.593505 1.126313 0.000000 11 H 4.931317 4.308750 2.485395 1.123515 1.799178 12 C 3.470683 3.982119 3.505102 1.521099 2.168182 13 H 4.307245 4.928289 4.165278 2.179543 2.903094 14 H 3.821633 4.501864 4.214620 2.168111 2.256464 15 C 4.485322 5.077645 4.450370 3.483622 4.570330 16 C 3.271148 3.764251 3.666729 3.202096 4.290979 17 C 3.766100 3.263892 2.573626 2.850698 3.905530 18 C 5.081208 4.478950 2.947533 2.946519 3.969428 19 O 5.401739 5.396533 4.094887 3.341266 4.383561 20 H 2.868543 3.869585 4.399905 4.045497 5.065652 21 H 3.872212 2.864394 2.488914 3.505504 4.427429 22 O 5.115994 6.102160 5.594194 4.342244 5.345323 23 O 6.105285 5.109273 3.108450 3.485268 4.313245 11 12 13 14 15 11 H 0.000000 12 C 2.179248 0.000000 13 H 2.292697 1.123590 0.000000 14 H 2.897048 1.126313 1.799235 0.000000 15 C 3.325953 2.946383 2.411634 3.968986 0.000000 16 C 3.411712 2.852738 2.898802 3.910063 1.487678 17 C 2.905186 3.203258 3.407164 4.293414 2.323477 18 C 2.419424 3.487423 3.325630 4.572562 2.279469 19 O 2.753956 3.343504 2.751920 4.383240 1.410032 20 H 4.418516 3.501961 3.644225 4.427595 2.252650 21 H 3.655589 4.050099 4.416508 5.072904 3.350714 22 O 4.179359 3.481428 2.698151 4.308304 1.220074 23 O 2.709736 4.348607 4.183365 5.349446 3.406297 16 17 18 19 20 16 C 0.000000 17 C 1.396917 0.000000 18 C 2.323421 1.488353 0.000000 19 O 2.356691 2.357029 1.409753 0.000000 20 H 1.092440 2.229119 3.351917 3.349707 0.000000 21 H 2.228151 1.092707 2.252643 3.348872 2.701026 22 O 2.504266 3.531431 3.406167 2.234113 2.932735 23 O 3.531269 2.504691 1.220055 2.234087 4.537495 21 22 23 21 H 0.000000 22 O 4.536513 0.000000 23 O 2.932461 4.436937 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2181520 0.8777453 0.6740560 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3377961142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.122872 0.000229 -0.014517 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512213808782E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.67D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.82D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.58D-06 Max=7.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.46D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.61D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.38D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=2.54D-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 -0.007322721 -0.002845188 -0.003005171 2 6 0.000223897 -0.003799171 -0.000485705 3 6 0.000298598 0.003561525 -0.000235393 4 6 -0.007979662 0.003392781 -0.003782614 5 1 -0.000307253 -0.000341087 -0.000341199 6 1 0.000265810 0.000191117 0.000559558 7 1 0.000250294 -0.000210277 0.000558835 8 1 -0.000166637 0.000343144 -0.000250489 9 6 0.000545235 0.000172765 -0.001138512 10 1 -0.000035737 0.000041867 -0.000569748 11 1 0.000318504 0.000083413 0.000298629 12 6 0.000436153 -0.000217496 -0.001079503 13 1 0.000264731 -0.000075198 0.000137922 14 1 -0.000036871 -0.000063952 -0.000513637 15 6 0.001259101 -0.000139914 0.000278651 16 6 0.005944767 0.002429566 0.006250756 17 6 0.006534957 -0.002670863 0.006776371 18 6 0.001326714 0.000100712 0.000206739 19 8 0.000245318 0.000018890 -0.001046426 20 1 -0.000475810 -0.000225686 -0.000877793 21 1 -0.000502588 0.000278751 -0.000900456 22 8 -0.000497772 -0.000279610 -0.000410352 23 8 -0.000589027 0.000253912 -0.000430463 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979662 RMS 0.002337738 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 = 0.000012472 at pt 1 Maximum DWI gradient std dev = 0.032439102 at pt 23 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462086 -1.357317 -0.148109 2 6 0 -2.371047 -0.694653 0.658037 3 6 0 -2.363349 0.711825 0.656162 4 6 0 -1.445235 1.361818 -0.150733 5 1 0 -1.291911 -2.440306 -0.036079 6 1 0 -2.972697 -1.238935 1.400228 7 1 0 -2.959386 1.265013 1.396250 8 1 0 -1.266550 2.444134 -0.044701 9 6 0 -1.033481 0.758920 -1.447706 10 1 0 -1.761402 1.127788 -2.224620 11 1 0 -0.022673 1.140398 -1.756789 12 6 0 -1.038606 -0.762769 -1.444867 13 1 0 -0.028350 -1.152407 -1.745733 14 1 0 -1.763206 -1.129765 -2.225718 15 6 0 1.357780 -1.142319 0.228652 16 6 0 0.240406 -0.696996 1.104546 17 6 0 0.243000 0.700193 1.101534 18 6 0 1.363906 1.137179 0.224869 19 8 0 2.007525 -0.004940 -0.293138 20 1 0 -0.147608 -1.348736 1.890062 21 1 0 -0.138240 1.355659 1.887611 22 8 0 1.820475 -2.222795 -0.098503 23 8 0 1.833375 2.214381 -0.103372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383910 0.000000 3 C 2.395930 1.406500 0.000000 4 C 2.719188 2.395894 1.384378 0.000000 5 H 1.101987 2.166480 3.400457 3.806942 0.000000 6 H 2.166405 1.099580 2.174950 3.391539 2.516210 7 H 3.391691 2.175176 1.099548 2.166836 4.308297 8 H 3.807881 3.400843 2.166811 1.102079 4.884514 9 C 2.520141 2.887232 2.489383 1.488344 3.506355 10 H 3.252266 3.464486 2.972250 2.110862 4.212057 11 H 3.301263 3.835838 3.388919 2.156879 4.170522 12 C 1.488087 2.490430 2.888546 2.520715 2.205216 13 H 2.156383 3.387606 3.833625 3.297410 2.485597 14 H 2.111614 2.979066 3.472300 3.258015 2.595026 15 C 2.853036 3.780069 4.179404 3.777768 2.962384 16 C 2.214418 2.649351 2.994222 2.942078 2.586146 17 C 2.949962 2.995918 2.644153 2.203646 3.675983 18 C 3.787856 4.182477 3.776158 2.843029 4.463167 19 O 3.726682 4.533468 4.529842 3.716162 4.108938 20 H 2.425298 2.624765 3.267710 3.632600 2.492183 21 H 3.641011 3.271247 2.623375 2.421388 4.409183 22 O 3.395102 4.525089 5.165840 4.849437 3.120602 23 O 4.859947 5.169079 4.521842 3.387977 5.606965 6 7 8 9 10 6 H 0.000000 7 H 2.503987 0.000000 8 H 4.308567 2.516417 0.000000 9 C 3.982802 3.471790 2.205151 0.000000 10 H 4.495346 3.816372 2.594165 1.126733 0.000000 11 H 4.932609 4.310623 2.485600 1.123740 1.800611 12 C 3.473041 3.984124 3.506658 1.521701 2.169022 13 H 4.309726 4.930207 4.166744 2.179972 2.903806 14 H 3.823908 4.503828 4.216190 2.169086 2.257554 15 C 4.487199 5.079021 4.452468 3.484683 4.571785 16 C 3.271874 3.764736 3.668566 3.202572 4.291901 17 C 3.766981 3.265142 2.575641 2.851575 3.906887 18 C 5.082668 4.480996 2.949593 2.947550 3.970847 19 O 5.403041 5.397872 4.096248 3.341291 4.383891 20 H 2.869341 3.870610 4.402408 4.045699 5.066370 21 H 3.873449 2.865051 2.488311 3.504554 4.426853 22 O 5.117487 6.102963 5.595788 4.342354 5.345711 23 O 6.106106 5.110844 3.108981 3.484891 4.313096 11 12 13 14 15 11 H 0.000000 12 C 2.179784 0.000000 13 H 2.292838 1.123812 0.000000 14 H 2.898791 1.126703 1.800174 0.000000 15 C 3.325421 2.947438 2.412396 3.970472 0.000000 16 C 3.410640 2.853016 2.898916 3.910551 1.487961 17 C 2.904200 3.204205 3.407739 4.294674 2.323684 18 C 2.418590 3.488536 3.326237 4.574193 2.279509 19 O 2.752413 3.343605 2.751635 4.383892 1.409988 20 H 4.417117 3.501284 3.643045 4.426935 2.251463 21 H 3.652581 4.050162 4.416295 5.073197 3.351136 22 O 4.178298 3.481195 2.697638 4.308426 1.220060 23 O 2.707793 4.348713 4.183136 5.350053 3.406444 16 17 18 19 20 16 C 0.000000 17 C 1.397195 0.000000 18 C 2.323851 1.488600 0.000000 19 O 2.356941 2.357090 1.409614 0.000000 20 H 1.091951 2.229901 3.352211 3.349142 0.000000 21 H 2.229340 1.092198 2.251419 3.348314 2.704412 22 O 2.504398 3.531625 3.406237 2.234223 2.931164 23 O 3.531675 2.504767 1.220044 2.234217 4.538048 21 22 23 21 H 0.000000 22 O 4.537240 0.000000 23 O 2.930646 4.437197 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175265 0.8775233 0.6738847 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2759026179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000026 -0.000002 -0.000062 Rot= 1.000000 -0.000002 0.000007 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512291047705E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007746777 -0.002144186 -0.003757272 2 6 0.000912351 -0.002343310 -0.000889711 3 6 0.000969167 0.002306420 -0.000842155 4 6 -0.008384280 0.002436347 -0.004176752 5 1 -0.000210444 -0.000087753 -0.000208190 6 1 0.000358704 0.000126581 0.000392202 7 1 0.000362342 -0.000142512 0.000408528 8 1 -0.000177562 0.000090281 -0.000185752 9 6 0.000204552 0.000122635 -0.000255115 10 1 0.000231948 -0.000043195 -0.000265723 11 1 0.000082591 0.000021572 0.000245598 12 6 0.000137146 -0.000104069 -0.000198762 13 1 0.000051657 -0.000026634 0.000183242 14 1 0.000176103 0.000038796 -0.000209883 15 6 0.000934231 -0.000013257 0.000111676 16 6 0.006194055 0.002652591 0.005926739 17 6 0.006604624 -0.002810524 0.006283424 18 6 0.000982149 -0.000043535 0.000177468 19 8 0.000453487 -0.000032222 -0.000982836 20 1 -0.000608096 -0.000283357 -0.000511749 21 1 -0.000611567 0.000288998 -0.000514670 22 8 -0.000415121 -0.000261784 -0.000344324 23 8 -0.000501258 0.000252116 -0.000385983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008384280 RMS 0.002298760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006403 Magnitude of corrector gradient = 0.0190828600 Magnitude of analytic gradient = 0.0190949353 Magnitude of difference = 0.0001523651 Angle between gradients (degrees)= 0.4559 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008506 at pt 59 Maximum DWI gradient std dev = 0.074254905 at pt 3 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 = 0.26373 NET REACTION COORDINATE UP TO THIS POINT = 0.26373 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478255 -1.361499 -0.156226 2 6 0 -2.368944 -0.699166 0.656110 3 6 0 -2.361209 0.716305 0.654271 4 6 0 -1.462345 1.366443 -0.159473 5 1 0 -1.297067 -2.442222 -0.040863 6 1 0 -2.963698 -1.236206 1.409297 7 1 0 -2.950303 1.262030 1.405636 8 1 0 -1.271442 2.446116 -0.049278 9 6 0 -1.033288 0.759004 -1.447927 10 1 0 -1.756026 1.126534 -2.230921 11 1 0 -0.020947 1.140831 -1.750918 12 6 0 -1.038514 -0.762812 -1.444987 13 1 0 -0.027159 -1.152939 -1.740751 14 1 0 -1.758784 -1.128544 -2.231022 15 6 0 1.359592 -1.142320 0.228764 16 6 0 0.253292 -0.691617 1.116844 17 6 0 0.256457 0.694569 1.114359 18 6 0 1.365784 1.137098 0.225140 19 8 0 2.008253 -0.004985 -0.294709 20 1 0 -0.161908 -1.354853 1.878758 21 1 0 -0.152611 1.361817 1.876397 22 8 0 1.819932 -2.223163 -0.098930 23 8 0 1.832729 2.214721 -0.103850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375464 0.000000 3 C 2.398704 1.415493 0.000000 4 C 2.727990 2.398716 1.375796 0.000000 5 H 1.101863 2.161697 3.404688 3.814094 0.000000 6 H 2.161736 1.099743 2.178384 3.389525 2.516962 7 H 3.389579 2.178545 1.099726 2.162056 4.306627 8 H 3.814727 3.405126 2.162133 1.101944 4.888413 9 C 2.522503 2.887423 2.486852 1.487677 3.506745 10 H 3.251434 3.470418 2.976385 2.105873 4.212246 11 H 3.305819 3.833075 3.382600 2.158987 4.170257 12 C 1.487515 2.487710 2.888631 2.523074 2.204276 13 H 2.158679 3.381539 3.831186 3.302648 2.482848 14 H 2.106595 2.981978 3.477254 3.256401 2.595329 15 C 2.872218 3.779020 4.180898 3.795781 2.969896 16 C 2.251157 2.662415 3.005301 2.967829 2.609314 17 C 2.975068 3.007527 2.657881 2.242397 3.686114 18 C 3.804863 4.183993 3.775143 2.863362 4.469124 19 O 3.743667 4.532747 4.529130 3.734187 4.114572 20 H 2.423629 2.606875 3.259753 3.640189 2.481110 21 H 3.647648 3.263263 2.605414 2.420783 4.410939 22 O 3.409367 4.520988 5.166210 4.864389 3.125226 23 O 4.873880 5.169364 4.517645 3.402967 5.611302 6 7 8 9 10 6 H 0.000000 7 H 2.498274 0.000000 8 H 4.307048 2.517421 0.000000 9 C 3.983851 3.474306 2.204378 0.000000 10 H 4.504686 3.830039 2.595319 1.127168 0.000000 11 H 4.929203 4.308091 2.482556 1.123579 1.800307 12 C 3.475251 3.985094 3.507061 1.521828 2.168443 13 H 4.307318 4.927128 4.166836 2.180268 2.902627 14 H 3.836057 4.512188 4.216124 2.168506 2.255079 15 C 4.482556 5.073571 4.458310 3.486002 4.572180 16 C 3.275841 3.763397 3.678318 3.215221 4.307036 17 C 3.766202 3.269582 2.599317 2.869304 3.927796 18 C 5.077324 4.476359 2.956991 2.949179 3.972158 19 O 5.398132 5.392937 4.101772 3.341342 4.381671 20 H 2.843325 3.853189 4.404061 4.036648 5.058453 21 H 3.856179 2.838777 2.477036 3.491433 4.415467 22 O 5.111941 6.096346 5.600110 4.342117 5.343531 23 O 6.099526 5.105248 3.113262 3.484208 4.311350 11 12 13 14 15 11 H 0.000000 12 C 2.180113 0.000000 13 H 2.293801 1.123616 0.000000 14 H 2.898385 1.127120 1.799857 0.000000 15 C 3.322320 2.948963 2.408772 3.971776 0.000000 16 C 3.414255 2.869984 2.908147 3.930339 1.488529 17 C 2.913060 3.217322 3.412532 4.310048 2.318479 18 C 2.414092 3.489932 3.324047 4.574799 2.279429 19 O 2.747925 3.343684 2.748042 4.382038 1.410076 20 H 4.407137 3.488012 3.627640 4.414921 2.254465 21 H 3.636424 4.041096 4.407209 5.064837 3.357403 22 O 4.175447 3.480690 2.693084 4.307112 1.219638 23 O 2.702256 4.348377 4.180881 5.348013 3.406496 16 17 18 19 20 16 C 0.000000 17 C 1.386192 0.000000 18 C 2.318830 1.489010 0.000000 19 O 2.354534 2.354493 1.409738 0.000000 20 H 1.092147 2.226985 3.358290 3.354952 0.000000 21 H 2.226717 1.092364 2.254478 3.354278 2.716687 22 O 2.505614 3.525576 3.406263 2.234750 2.931366 23 O 3.525835 2.505898 1.219649 2.234800 4.544355 21 22 23 21 H 0.000000 22 O 4.543669 0.000000 23 O 2.930937 4.437905 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145521 0.8748649 0.6726139 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9927225282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000080 -0.000003 -0.000134 Rot= 1.000000 -0.000001 0.000027 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.532259496468E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.71D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.44D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.23D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.19D-08 Max=5.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.18D-09 Max=2.30D-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 -0.012237800 -0.003555644 -0.006865739 2 6 0.001179662 -0.002776127 -0.001080363 3 6 0.001174461 0.002781651 -0.001087549 4 6 -0.012781086 0.003821661 -0.007222854 5 1 -0.000444484 -0.000159180 -0.000381443 6 1 0.000636925 0.000208532 0.000516546 7 1 0.000645418 -0.000223559 0.000530373 8 1 -0.000448783 0.000149179 -0.000382116 9 6 -0.000098095 0.000066843 -0.000187304 10 1 0.000398763 -0.000116280 -0.000435078 11 1 0.000084687 0.000024788 0.000438242 12 6 -0.000154535 -0.000020398 -0.000103783 13 1 0.000067474 -0.000033047 0.000392855 14 1 0.000341962 0.000110824 -0.000388980 15 6 0.001636576 0.000037143 0.000139216 16 6 0.009966298 0.002765197 0.010076250 17 6 0.010255544 -0.002886957 0.010402809 18 6 0.001688359 -0.000086774 0.000268953 19 8 0.000785898 -0.000040751 -0.001823122 20 1 -0.000728206 -0.000110127 -0.000960417 21 1 -0.000718287 0.000087635 -0.000973298 22 8 -0.000577877 -0.000373915 -0.000415859 23 8 -0.000672875 0.000329304 -0.000457339 ------------------------------------------------------------------- Cartesian Forces: Max 0.012781086 RMS 0.003626968 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 = 0.000013385 at pt 27 Maximum DWI gradient std dev = 0.022313146 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 0.52900 # 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 -1.494340 -1.365997 -0.165093 2 6 0 -2.367300 -0.702800 0.654596 3 6 0 -2.359583 0.719936 0.652737 4 6 0 -1.479021 1.371237 -0.168742 5 1 0 -1.305078 -2.444973 -0.047412 6 1 0 -2.954654 -1.233665 1.417893 7 1 0 -2.941180 1.259330 1.414440 8 1 0 -1.279512 2.448919 -0.055838 9 6 0 -1.033558 0.759047 -1.448282 10 1 0 -1.749906 1.124893 -2.238386 11 1 0 -0.019309 1.141122 -1.744069 12 6 0 -1.038848 -0.762807 -1.445251 13 1 0 -0.025867 -1.153300 -1.734444 14 1 0 -1.753318 -1.126936 -2.237793 15 6 0 1.361912 -1.142226 0.229186 16 6 0 0.266465 -0.687567 1.129703 17 6 0 0.269938 0.690365 1.127555 18 6 0 1.368157 1.136941 0.225728 19 8 0 2.008994 -0.005021 -0.296621 20 1 0 -0.174344 -1.359749 1.868433 21 1 0 -0.165041 1.366659 1.866181 22 8 0 1.819392 -2.223573 -0.099383 23 8 0 1.832109 2.215089 -0.104340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368861 0.000000 3 C 2.401792 1.422758 0.000000 4 C 2.737279 2.401781 1.369091 0.000000 5 H 1.101752 2.157846 3.408641 3.822098 0.000000 6 H 2.157747 1.099738 2.180856 3.388277 2.517039 7 H 3.388305 2.180976 1.099724 2.157985 4.305311 8 H 3.822522 3.409008 2.158243 1.101794 4.893966 9 C 2.524819 2.887553 2.484784 1.486753 3.507407 10 H 3.250906 3.477209 2.982329 2.101782 4.212147 11 H 3.309762 3.829713 3.376234 2.159946 4.170362 12 C 1.486646 2.485506 2.888670 2.525345 2.203296 13 H 2.159749 3.375318 3.828037 3.307017 2.480096 14 H 2.102453 2.987103 3.483340 3.255315 2.595363 15 C 2.892007 3.779033 4.182890 3.814019 2.981022 16 C 2.288493 2.676318 3.017398 2.995222 2.635114 17 C 3.002040 3.019872 2.672210 2.280972 3.700213 18 C 3.822478 4.185955 3.775219 2.883908 4.477824 19 O 3.760706 4.532512 4.528941 3.751891 4.122929 20 H 2.424388 2.591146 3.252426 3.648362 2.475224 21 H 3.655205 3.255848 2.589732 2.422288 4.414756 22 O 3.423533 4.517702 5.166600 4.879241 3.132736 23 O 4.888060 5.169632 4.514302 3.417574 5.617950 6 7 8 9 10 6 H 0.000000 7 H 2.493034 0.000000 8 H 4.305742 2.517534 0.000000 9 C 3.984529 3.476274 2.203420 0.000000 10 H 4.514708 3.844521 2.595733 1.127503 0.000000 11 H 4.924821 4.304356 2.479631 1.123464 1.799883 12 C 3.477012 3.985691 3.507645 1.521867 2.167505 13 H 4.303659 4.922936 4.167172 2.180459 2.901109 14 H 3.849499 4.521514 4.215704 2.167560 2.251832 15 C 4.478183 5.068422 4.467067 3.488125 4.572981 16 C 3.279769 3.763040 3.692303 3.229359 4.323747 17 C 3.766190 3.273729 2.625591 2.887691 3.949449 18 C 5.072251 4.471957 2.968286 2.951838 3.974207 19 O 5.393230 5.387999 4.110240 3.341744 4.379097 20 H 2.819398 3.836804 4.407967 4.028417 5.051911 21 H 3.839869 2.814700 2.471334 3.479825 4.406554 22 O 5.106228 6.089772 5.606896 4.342220 5.341109 23 O 6.092963 5.099456 3.120771 3.484004 4.309700 11 12 13 14 15 11 H 0.000000 12 C 2.180297 0.000000 13 H 2.294451 1.123498 0.000000 14 H 2.897350 1.127467 1.799484 0.000000 15 C 3.318913 2.951499 2.404557 3.973774 0.000000 16 C 3.418235 2.887887 2.916453 3.951278 1.489177 17 C 2.921142 3.231712 3.417256 4.326861 2.314706 18 C 2.409394 3.492118 3.321262 4.575772 2.279179 19 O 2.742765 3.344089 2.743454 4.379708 1.410115 20 H 4.396426 3.476234 3.611840 4.405503 2.257106 21 H 3.620222 4.032834 4.397051 5.057989 3.362416 22 O 4.172167 3.480623 2.687729 4.305772 1.219244 23 O 2.696269 4.348368 4.177961 5.345657 3.406449 16 17 18 19 20 16 C 0.000000 17 C 1.377939 0.000000 18 C 2.315109 1.489566 0.000000 19 O 2.353015 2.352904 1.409822 0.000000 20 H 1.091725 2.224692 3.363221 3.360017 0.000000 21 H 2.224510 1.091855 2.257112 3.359412 2.726425 22 O 2.506302 3.520969 3.406224 2.235357 2.931463 23 O 3.521295 2.506536 1.219261 2.235431 4.549412 21 22 23 21 H 0.000000 22 O 4.548756 0.000000 23 O 2.931107 4.438683 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2112748 0.8719107 0.6712001 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6698413499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000083 -0.000003 -0.000164 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.558321846664E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.26D-05 Max=3.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.29D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.61D-07 Max=1.02D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.44D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.04D-08 Max=3.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=9.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014059942 -0.004212168 -0.008278381 2 6 0.001062788 -0.002529854 -0.000977942 3 6 0.001029825 0.002533664 -0.000999942 4 6 -0.014521588 0.004452934 -0.008603609 5 1 -0.000732725 -0.000241433 -0.000577796 6 1 0.000702992 0.000212978 0.000594160 7 1 0.000708119 -0.000224975 0.000605300 8 1 -0.000739748 0.000246823 -0.000581019 9 6 -0.000461692 0.000063256 -0.000473787 10 1 0.000518618 -0.000143587 -0.000600429 11 1 0.000109980 0.000016015 0.000569563 12 6 -0.000513507 -0.000019026 -0.000390785 13 1 0.000088639 -0.000020809 0.000534394 14 1 0.000473289 0.000138831 -0.000555708 15 6 0.002361770 0.000135153 0.000618956 16 6 0.011656890 0.002474862 0.011802983 17 6 0.011893535 -0.002597360 0.012069662 18 6 0.002403030 -0.000186354 0.000767115 19 8 0.000870672 -0.000039081 -0.002510041 20 1 -0.000712192 -0.000149301 -0.000897036 21 1 -0.000713706 0.000142639 -0.000890447 22 8 -0.000667883 -0.000523454 -0.000592976 23 8 -0.000757165 0.000470246 -0.000632234 ------------------------------------------------------------------- Cartesian Forces: Max 0.014521588 RMS 0.004190367 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 = 0.000010161 at pt 45 Maximum DWI gradient std dev = 0.013981495 at pt 25 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 0.79433 # 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 -1.510233 -1.370591 -0.174342 2 6 0 -2.366079 -0.705640 0.653475 3 6 0 -2.358402 0.722776 0.651582 4 6 0 -1.495378 1.376083 -0.178324 5 1 0 -1.316344 -2.448560 -0.055963 6 1 0 -2.945885 -1.231275 1.426141 7 1 0 -2.932371 1.256813 1.422827 8 1 0 -1.290880 2.452602 -0.064441 9 6 0 -1.034240 0.759100 -1.448998 10 1 0 -1.742829 1.123178 -2.247249 11 1 0 -0.017563 1.141206 -1.736205 12 6 0 -1.039586 -0.762813 -1.445879 13 1 0 -0.024419 -1.153433 -1.726997 14 1 0 -1.746764 -1.125272 -2.246069 15 6 0 1.364861 -1.142057 0.230200 16 6 0 0.279701 -0.684545 1.142806 17 6 0 0.283398 0.687215 1.140924 18 6 0 1.371147 1.136714 0.226906 19 8 0 2.009686 -0.005052 -0.298889 20 1 0 -0.184327 -1.363965 1.859861 21 1 0 -0.175053 1.370832 1.857723 22 8 0 1.818828 -2.224046 -0.099954 23 8 0 1.831473 2.215517 -0.104941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363787 0.000000 3 C 2.404938 1.428438 0.000000 4 C 2.746717 2.404907 1.363951 0.000000 5 H 1.101646 2.154767 3.412313 3.830786 0.000000 6 H 2.154542 1.099764 2.182521 3.387712 2.516708 7 H 3.387724 2.182615 1.099752 2.154729 4.304434 8 H 3.831057 3.412617 2.155131 1.101673 4.901236 9 C 2.527232 2.887846 2.483376 1.485910 3.508449 10 H 3.251143 3.485286 2.990396 2.098962 4.211999 11 H 3.313095 3.825825 3.369887 2.160116 4.170907 12 C 1.485837 2.483977 2.888874 2.527710 2.202318 13 H 2.159986 3.369056 3.824300 3.310673 2.477656 14 H 2.099568 2.994495 3.490812 3.255080 2.594787 15 C 2.912394 3.780150 4.185433 3.832608 2.996280 16 C 2.325812 2.690733 3.030089 3.023653 2.663861 17 C 3.030116 3.032719 2.686974 2.319267 3.718172 18 C 3.840563 4.188447 3.776404 2.904906 4.489634 19 O 3.777570 4.532676 4.529164 3.769290 4.134274 20 H 2.428178 2.578527 3.246695 3.657993 2.475518 21 H 3.664340 3.250007 2.577162 2.426679 4.421820 22 O 3.437523 4.515159 5.166993 4.893979 3.143508 23 O 4.902243 5.169894 4.511724 3.431906 5.627146 6 7 8 9 10 6 H 0.000000 7 H 2.488127 0.000000 8 H 4.304862 2.517215 0.000000 9 C 3.985274 3.478217 2.202455 0.000000 10 H 4.525991 3.860353 2.595434 1.127766 0.000000 11 H 4.919773 4.299879 2.477074 1.123443 1.799453 12 C 3.478784 3.986352 3.508620 1.521926 2.166496 13 H 4.299221 4.918014 4.167914 2.180551 2.899405 14 H 3.864487 4.532195 4.215272 2.166535 2.248454 15 C 4.474457 5.063905 4.478989 3.491387 4.574579 16 C 3.283839 3.763601 3.710238 3.244688 4.341769 17 C 3.766992 3.277970 2.654778 2.906721 3.971822 18 C 5.067771 4.468212 2.983762 2.955864 3.977244 19 O 5.388603 5.383358 4.121743 3.342479 4.376115 20 H 2.798557 3.822463 4.415154 4.022226 5.048085 21 H 3.825537 2.793732 2.471843 3.470852 4.401141 22 O 5.100691 6.083513 5.616279 4.342704 5.338556 23 O 6.086686 5.093860 3.131603 3.484243 4.307937 11 12 13 14 15 11 H 0.000000 12 C 2.180391 0.000000 13 H 2.294667 1.123465 0.000000 14 H 2.896035 1.127733 1.799084 0.000000 15 C 3.315287 2.955406 2.400176 3.976732 0.000000 16 C 3.422052 2.906533 2.923716 3.973069 1.489879 17 C 2.928234 3.247217 3.421652 4.344927 2.311972 18 C 2.404650 3.495432 3.318149 4.577506 2.278782 19 O 2.736700 3.344824 2.737856 4.376908 1.410147 20 H 4.385816 3.467098 3.596588 4.399642 2.259430 21 H 3.604698 4.026617 4.386891 5.053902 3.366716 22 O 4.168281 3.480983 2.681611 4.304249 1.218929 23 O 2.689629 4.348740 4.174353 5.343134 3.406369 16 17 18 19 20 16 C 0.000000 17 C 1.371767 0.000000 18 C 2.312382 1.490193 0.000000 19 O 2.352243 2.352098 1.409901 0.000000 20 H 1.091376 2.223281 3.367408 3.364601 0.000000 21 H 2.223169 1.091472 2.259449 3.364092 2.734814 22 O 2.506677 3.517494 3.406165 2.236054 2.931424 23 O 3.517845 2.506875 1.218950 2.236136 4.553745 21 22 23 21 H 0.000000 22 O 4.553154 0.000000 23 O 2.931159 4.439584 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076925 0.8686559 0.6696583 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3028064322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000083 -0.000002 -0.000183 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.586411132938E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.02D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.90D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.90D-07 Max=9.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.18D-07 Max=2.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=3.32D-08 Max=2.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.37D-09 Max=6.96D-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 -0.014202159 -0.004237567 -0.008644603 2 6 0.000793561 -0.002016529 -0.000718995 3 6 0.000747537 0.002021506 -0.000754146 4 6 -0.014575804 0.004447013 -0.008918568 5 1 -0.001002438 -0.000318169 -0.000742616 6 1 0.000677489 0.000196451 0.000575795 7 1 0.000680141 -0.000206278 0.000583119 8 1 -0.001012140 0.000326988 -0.000748307 9 6 -0.000849899 0.000082246 -0.000852836 10 1 0.000603546 -0.000142367 -0.000707590 11 1 0.000113798 -0.000005157 0.000653896 12 6 -0.000896646 -0.000036462 -0.000772893 13 1 0.000094994 0.000001463 0.000623940 14 1 0.000564001 0.000136471 -0.000668129 15 6 0.003008509 0.000199760 0.001248412 16 6 0.011920445 0.001848122 0.012115029 17 6 0.012090451 -0.001949971 0.012327589 18 6 0.003045400 -0.000249617 0.001395709 19 8 0.000795583 -0.000033989 -0.002967495 20 1 -0.000543084 -0.000137273 -0.000725576 21 1 -0.000544911 0.000131034 -0.000718790 22 8 -0.000712695 -0.000607651 -0.000774374 23 8 -0.000795681 0.000549975 -0.000808571 ------------------------------------------------------------------- Cartesian Forces: Max 0.014575804 RMS 0.004268734 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= -0.0029138689 Current lowest Hessian eigenvalue = 0.0000006282 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006372 at pt 45 Maximum DWI gradient std dev = 0.010375237 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 1.05965 # 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 -1.525893 -1.375076 -0.183788 2 6 0 -2.365203 -0.707825 0.652694 3 6 0 -2.357577 0.724964 0.650755 4 6 0 -1.511411 1.380787 -0.188047 5 1 0 -1.331024 -2.452925 -0.066550 6 1 0 -2.937649 -1.229104 1.433811 7 1 0 -2.924124 1.254536 1.430580 8 1 0 -1.305695 2.457094 -0.075107 9 6 0 -1.035358 0.759170 -1.450134 10 1 0 -1.734853 1.121616 -2.257342 11 1 0 -0.015775 1.141023 -1.727403 12 6 0 -1.040755 -0.762834 -1.446934 13 1 0 -0.022895 -1.153287 -1.718552 14 1 0 -1.739248 -1.123774 -2.255646 15 6 0 1.368497 -1.141833 0.231927 16 6 0 0.292902 -0.682332 1.155967 17 6 0 0.296755 0.684897 1.154290 18 6 0 1.374821 1.136434 0.228793 19 8 0 2.010291 -0.005078 -0.301472 20 1 0 -0.191567 -1.367499 1.853309 21 1 0 -0.182325 1.374321 1.851271 22 8 0 1.818238 -2.224567 -0.100670 23 8 0 1.830817 2.215992 -0.105684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359914 0.000000 3 C 2.407972 1.432811 0.000000 4 C 2.755905 2.407926 1.360033 0.000000 5 H 1.101578 2.152256 3.415745 3.839876 0.000000 6 H 2.151974 1.099805 2.183585 3.387641 2.515962 7 H 3.387639 2.183659 1.099795 2.152127 4.304025 8 H 3.840030 3.415987 2.152581 1.101595 4.910091 9 C 2.529677 2.888329 2.482573 1.485226 3.509882 10 H 3.252194 3.494639 3.000358 2.097398 4.211887 11 H 3.315714 3.821376 3.363447 2.159637 4.171903 12 C 1.485172 2.483067 2.889267 2.530104 2.201391 13 H 2.159559 3.362684 3.819971 3.313556 2.475756 14 H 2.097920 3.003876 3.499618 3.255718 2.593343 15 C 2.933379 3.782317 4.188553 3.851474 3.015869 16 C 2.362806 2.705449 3.043150 3.052601 2.695679 17 C 3.058756 3.045865 2.701968 2.357030 3.739792 18 C 3.859021 4.191510 3.778644 2.926396 4.504699 19 O 3.794119 4.533126 4.529676 3.786274 4.148678 20 H 2.435210 2.569307 3.242860 3.669087 2.482412 21 H 3.675027 3.246055 2.568000 2.434199 4.432308 22 O 3.451341 4.513229 5.167379 4.908439 3.157715 23 O 4.916236 5.170148 4.509768 3.445989 5.638932 6 7 8 9 10 6 H 0.000000 7 H 2.483679 0.000000 8 H 4.304435 2.516456 0.000000 9 C 3.986111 3.480135 2.201528 0.000000 10 H 4.538415 3.877216 2.594191 1.127939 0.000000 11 H 4.914074 4.294676 2.475080 1.123494 1.799012 12 C 3.480561 3.987098 3.509991 1.522017 2.165569 13 H 4.294058 4.912410 4.169093 2.180509 2.897633 14 H 3.880638 4.544068 4.214894 2.165592 2.245395 15 C 4.471581 5.060232 4.494201 3.495948 4.577166 16 C 3.288255 3.765120 3.731896 3.260975 4.360814 17 C 3.768674 3.282512 2.686996 2.926271 3.994670 18 C 5.064112 4.465329 3.003609 2.961432 3.981351 19 O 5.384381 5.379134 4.136339 3.343572 4.372754 20 H 2.781384 3.810596 4.425787 4.018388 5.047265 21 H 3.813647 2.776471 2.478969 3.464873 4.399421 22 O 5.095492 6.077737 5.628282 4.343587 5.335975 23 O 6.080872 5.088612 3.145914 3.484944 4.305961 11 12 13 14 15 11 H 0.000000 12 C 2.180348 0.000000 13 H 2.294338 1.123507 0.000000 14 H 2.894599 1.127912 1.798668 0.000000 15 C 3.311588 2.960862 2.395928 3.980756 0.000000 16 C 3.425453 2.925784 2.929912 3.995448 1.490602 17 C 2.934260 3.263621 3.425539 4.363973 2.310049 18 C 2.400100 3.500040 3.314903 4.580218 2.278277 19 O 2.729793 3.345916 2.731363 4.373707 1.410186 20 H 4.375510 3.460974 3.582252 4.397525 2.261328 21 H 3.590135 4.022746 4.376968 5.052845 3.370215 22 O 4.163780 3.481799 2.674875 4.302484 1.218689 23 O 2.682431 4.349515 4.170087 5.340574 3.406274 16 17 18 19 20 16 C 0.000000 17 C 1.367236 0.000000 18 C 2.310435 1.490857 0.000000 19 O 2.352068 2.351917 1.409983 0.000000 20 H 1.091078 2.222481 3.370802 3.368598 0.000000 21 H 2.222411 1.091148 2.261355 3.368176 2.741837 22 O 2.506846 3.514942 3.406096 2.236814 2.931197 23 O 3.515284 2.507016 1.218709 2.236894 4.557313 21 22 23 21 H 0.000000 22 O 4.556788 0.000000 23 O 2.931011 4.440580 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2038809 0.8651262 0.6680096 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8975499066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000088 -0.000001 -0.000201 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.614162184319E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.64D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.39D-07 Max=1.02D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.97D-07 Max=2.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=4.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013476502 -0.003862915 -0.008386687 2 6 0.000542324 -0.001477982 -0.000454182 3 6 0.000490437 0.001481861 -0.000497446 4 6 -0.013767160 0.004038493 -0.008607769 5 1 -0.001209382 -0.000356206 -0.000857761 6 1 0.000599649 0.000166305 0.000507644 7 1 0.000599921 -0.000173948 0.000511143 8 1 -0.001220547 0.000367647 -0.000864771 9 6 -0.001198567 0.000094223 -0.001204351 10 1 0.000644126 -0.000119685 -0.000752819 11 1 0.000102154 -0.000028601 0.000690847 12 6 -0.001242355 -0.000048646 -0.001133432 13 1 0.000086087 0.000025853 0.000665378 14 1 0.000609700 0.000113498 -0.000719502 15 6 0.003491387 0.000225057 0.001848376 16 6 0.011412783 0.001267416 0.011579268 17 6 0.011524724 -0.001350148 0.011737121 18 6 0.003523392 -0.000272318 0.001982807 19 8 0.000639012 -0.000028113 -0.003168499 20 1 -0.000331141 -0.000109008 -0.000510310 21 1 -0.000333644 0.000103741 -0.000504398 22 8 -0.000705874 -0.000622907 -0.000916307 23 8 -0.000780526 0.000566383 -0.000944349 ------------------------------------------------------------------- Cartesian Forces: Max 0.013767160 RMS 0.004085873 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 = 0.000003571 at pt 34 Maximum DWI gradient std dev = 0.008126556 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 1.32498 # 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 -1.541311 -1.379278 -0.193306 2 6 0 -2.364581 -0.709486 0.652197 3 6 0 -2.357015 0.726626 0.650203 4 6 0 -1.527129 1.385180 -0.197797 5 1 0 -1.348939 -2.457861 -0.079027 6 1 0 -2.930141 -1.227211 1.440730 7 1 0 -2.916633 1.252560 1.437532 8 1 0 -1.323770 2.462189 -0.087682 9 6 0 -1.036922 0.759248 -1.451702 10 1 0 -1.726187 1.120378 -2.268367 11 1 0 -0.014056 1.140557 -1.717847 12 6 0 -1.042371 -0.762861 -1.448428 13 1 0 -0.021418 -1.152847 -1.709315 14 1 0 -1.731000 -1.122603 -2.266212 15 6 0 1.372808 -1.141580 0.234391 16 6 0 0.306010 -0.680714 1.169025 17 6 0 0.309966 0.683190 1.167505 18 6 0 1.379164 1.136126 0.231405 19 8 0 2.010786 -0.005101 -0.304281 20 1 0 -0.196056 -1.370371 1.848896 21 1 0 -0.186855 1.377146 1.846937 22 8 0 1.817642 -2.225111 -0.101528 23 8 0 1.830161 2.216488 -0.106564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356934 0.000000 3 C 2.410750 1.436133 0.000000 4 C 2.764498 2.410693 1.357022 0.000000 5 H 1.101548 2.150123 3.418911 3.849003 0.000000 6 H 2.149895 1.099856 2.184236 3.387890 2.514828 7 H 3.387878 2.184293 1.099848 2.150025 4.304049 8 H 3.849071 3.419098 2.150407 1.101557 4.920122 9 C 2.532047 2.888987 2.482281 1.484713 3.511606 10 H 3.253972 3.505088 3.011816 2.096903 4.211807 11 H 3.317575 3.816378 3.356853 2.158654 4.173279 12 C 1.484669 2.482683 2.889830 2.532420 2.200515 13 H 2.158617 3.356147 3.815070 3.315635 2.474512 14 H 2.097332 3.014830 3.509561 3.257127 2.590880 15 C 2.954913 3.785412 4.192216 3.870522 3.039528 16 C 2.399278 2.720294 3.056385 3.081643 2.730338 17 C 3.087524 3.059132 2.717034 2.394109 3.764573 18 C 3.877733 4.195113 3.781814 2.948353 4.522793 19 O 3.810259 4.533745 4.530359 3.802771 4.165876 20 H 2.445481 2.563466 3.240988 3.681544 2.495729 21 H 3.687142 3.244061 2.562215 2.444859 4.446016 22 O 3.465029 4.511786 5.167748 4.922496 3.175204 23 O 4.929896 5.170387 4.508307 3.459883 5.653050 6 7 8 9 10 6 H 0.000000 7 H 2.479810 0.000000 8 H 4.304433 2.515292 0.000000 9 C 3.987037 3.482003 2.200646 0.000000 10 H 4.551712 3.894653 2.591868 1.128026 0.000000 11 H 4.907799 4.288813 2.473763 1.123604 1.798575 12 C 3.482317 3.987925 3.511661 1.522122 2.164831 13 H 4.288238 4.906210 4.170647 2.180303 2.895916 14 H 3.897474 4.556846 4.214565 2.164840 2.242987 15 C 4.469670 5.057544 4.512473 3.501836 4.580832 16 C 3.293199 3.767634 3.756771 3.277982 4.380573 17 C 3.771283 3.287557 2.722026 2.946207 4.017743 18 C 5.061417 4.463426 3.027558 2.968562 3.986516 19 O 5.380649 5.375415 4.153757 3.345045 4.369131 20 H 2.768089 3.801384 4.439661 4.016998 5.049453 21 H 3.804379 2.763118 2.492517 3.461998 4.401272 22 O 5.090757 6.072583 5.642645 4.344871 5.333499 23 O 6.075661 5.083841 3.163543 3.486131 4.303772 11 12 13 14 15 11 H 0.000000 12 C 2.180142 0.000000 13 H 2.293432 1.123608 0.000000 14 H 2.893180 1.128004 1.798255 0.000000 15 C 3.307987 2.967894 2.392067 3.985850 0.000000 16 C 3.428338 2.945495 2.935125 4.018150 1.491306 17 C 2.939291 3.280698 3.428839 4.383701 2.308705 18 C 2.395969 3.505970 3.311710 4.584001 2.277717 19 O 2.722257 3.347393 2.724205 4.370234 1.410238 20 H 4.365723 3.457985 3.569128 4.399040 2.262808 21 H 3.576803 4.021314 4.367512 5.054812 3.372956 22 O 4.158765 3.483101 2.667746 4.300493 1.218507 23 O 2.674882 4.350696 4.165282 5.338115 3.406177 16 17 18 19 20 16 C 0.000000 17 C 1.363910 0.000000 18 C 2.309047 1.491516 0.000000 19 O 2.352306 2.352167 1.410073 0.000000 20 H 1.090835 2.222040 3.373443 3.371985 0.000000 21 H 2.221996 1.090887 2.262841 3.371642 2.747533 22 O 2.506891 3.513082 3.406027 2.237601 2.930821 23 O 3.513394 2.507040 1.218525 2.237672 4.560146 21 22 23 21 H 0.000000 22 O 4.559691 0.000000 23 O 2.930702 4.441620 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1999324 0.8613570 0.6662771 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4623107355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000100 -0.000001 -0.000214 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.640401180182E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.48D-06 Max=5.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.97D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.79D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.58D-08 Max=2.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012390435 -0.003297571 -0.007817025 2 6 0.000358528 -0.001041808 -0.000239992 3 6 0.000305983 0.001043518 -0.000287875 4 6 -0.012609811 0.003441772 -0.007989922 5 1 -0.001335103 -0.000355256 -0.000919750 6 1 0.000500859 0.000131301 0.000420807 7 1 0.000498927 -0.000136870 0.000420934 8 1 -0.001346912 0.000368159 -0.000927215 9 6 -0.001476281 0.000093808 -0.001475139 10 1 0.000642661 -0.000087092 -0.000744965 11 1 0.000077804 -0.000048515 0.000686847 12 6 -0.001519000 -0.000050023 -0.001416817 13 1 0.000064415 0.000046557 0.000665487 14 1 0.000612965 0.000081377 -0.000718088 15 6 0.003780356 0.000215928 0.002304134 16 6 0.010565551 0.000848180 0.010630755 17 6 0.010631491 -0.000915425 0.010740157 18 6 0.003806198 -0.000259444 0.002418250 19 8 0.000469381 -0.000022427 -0.003128135 20 1 -0.000138811 -0.000078887 -0.000306104 21 1 -0.000141911 0.000074492 -0.000301846 22 8 -0.000645847 -0.000582916 -0.000996568 23 8 -0.000711009 0.000531143 -0.001017930 ------------------------------------------------------------------- Cartesian Forces: Max 0.012609811 RMS 0.003786161 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 = 0.000001794 at pt 34 Maximum DWI gradient std dev = 0.006438398 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 1.59032 # 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 -1.556500 -1.383082 -0.202823 2 6 0 -2.364143 -0.710747 0.651931 3 6 0 -2.356642 0.727886 0.649874 4 6 0 -1.542561 1.389154 -0.207507 5 1 0 -1.369641 -2.463109 -0.093123 6 1 0 -2.923474 -1.225635 1.446812 7 1 0 -2.910013 1.250919 1.443599 8 1 0 -1.344648 2.467623 -0.101887 9 6 0 -1.038932 0.759320 -1.453682 10 1 0 -1.717133 1.119550 -2.279966 11 1 0 -0.012549 1.139834 -1.707801 12 6 0 -1.044436 -0.762883 -1.450345 13 1 0 -0.020134 -1.152144 -1.699554 14 1 0 -1.722332 -1.121838 -2.277413 15 6 0 1.377723 -1.141325 0.237529 16 6 0 0.319011 -0.679509 1.181878 17 6 0 0.323027 0.681907 1.180471 18 6 0 1.384107 1.135816 0.234675 19 8 0 2.011179 -0.005120 -0.307192 20 1 0 -0.198025 -1.372628 1.846536 21 1 0 -0.188876 1.379359 1.844631 22 8 0 1.817081 -2.225649 -0.102504 23 8 0 1.829542 2.216981 -0.107558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354594 0.000000 3 C 2.413194 1.438654 0.000000 4 C 2.772275 2.413134 1.354661 0.000000 5 H 1.101549 2.148234 3.421792 3.857839 0.000000 6 H 2.148186 1.099908 2.184640 3.388335 2.513391 7 H 3.388313 2.184685 1.099901 2.148299 4.304447 8 H 3.857849 3.421936 2.148479 1.101554 4.930803 9 C 2.534248 2.889791 2.482397 1.484346 3.513481 10 H 3.256301 3.516338 3.024292 2.097200 4.211708 11 H 3.318712 3.810902 3.350090 2.157308 4.174935 12 C 1.484307 2.482722 2.890536 2.534568 2.199678 13 H 2.157303 3.349431 3.809671 3.316953 2.473949 14 H 2.097540 3.026875 3.520346 3.259127 2.587378 15 C 2.976915 3.789286 4.196362 3.889658 3.066669 16 C 2.435149 2.735166 3.069675 3.110500 2.767382 17 C 3.116135 3.072412 2.732081 2.430452 3.791872 18 C 3.896591 4.199199 3.785762 2.970705 4.543440 19 O 3.825964 4.534453 4.531129 3.818770 4.185389 20 H 2.458747 2.560709 3.240954 3.695174 2.514778 21 H 3.700478 3.243896 2.559505 2.458420 4.462472 22 O 3.478654 4.510735 5.168114 4.936094 3.195572 23 O 4.943158 5.170629 4.507244 3.473668 5.669059 6 7 8 9 10 6 H 0.000000 7 H 2.476593 0.000000 8 H 4.304802 2.513814 0.000000 9 C 3.988034 3.483799 2.199798 0.000000 10 H 4.565526 3.912181 2.588451 1.128037 0.000000 11 H 4.901072 4.282401 2.473150 1.123756 1.798163 12 C 3.484027 3.988821 3.513493 1.522217 2.164335 13 H 4.281869 4.899543 4.172480 2.179931 2.894352 14 H 3.914507 4.570175 4.214236 2.164330 2.241396 15 C 4.468755 5.055900 4.533323 3.508970 4.585572 16 C 3.298811 3.771160 3.784211 3.295515 4.400780 17 C 3.774841 3.293259 2.759413 2.966427 4.040842 18 C 5.059741 4.462534 3.055010 2.977149 3.992665 19 O 5.377452 5.372247 4.173510 3.346937 4.365436 20 H 2.758525 3.794764 4.456301 4.017931 5.054370 21 H 3.797668 2.753527 2.511784 3.462068 4.406288 22 O 5.086578 6.068145 5.658916 4.346555 5.331263 23 O 6.071148 5.079641 3.184076 3.487832 4.301467 11 12 13 14 15 11 H 0.000000 12 C 2.179771 0.000000 13 H 2.292005 1.123754 0.000000 14 H 2.891880 1.128022 1.797864 0.000000 15 C 3.304671 2.976406 2.388810 3.991948 0.000000 16 C 3.430771 2.965558 2.939567 4.040969 1.491959 17 C 2.943539 3.298267 3.431624 4.403856 2.307747 18 C 2.392462 3.513142 3.308760 4.588850 2.277152 19 O 2.714425 3.349296 2.716720 4.366684 1.410301 20 H 4.356625 3.457980 3.557388 4.403789 2.263932 21 H 3.564862 4.022195 4.358695 5.059518 3.375035 22 O 4.153433 3.484917 2.660516 4.298380 1.218366 23 O 2.667269 4.352289 4.160139 5.335897 3.406089 16 17 18 19 20 16 C 0.000000 17 C 1.361423 0.000000 18 C 2.308036 1.492131 0.000000 19 O 2.352778 2.352659 1.410169 0.000000 20 H 1.090646 2.221767 3.375430 3.374790 0.000000 21 H 2.221740 1.090685 2.263967 3.374518 2.752002 22 O 2.506871 3.511710 3.405966 2.238374 2.930368 23 O 3.511980 2.507002 1.218381 2.238433 4.562324 21 22 23 21 H 0.000000 22 O 4.561938 0.000000 23 O 2.930301 4.442650 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1959310 0.8573822 0.6644784 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0050487358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000119 0.000000 -0.000224 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.664649312517E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.95D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.38D-06 Max=5.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.61D-07 Max=9.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.36D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.34D-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 -0.011219855 -0.002697518 -0.007137725 2 6 0.000233626 -0.000726133 -0.000087150 3 6 0.000183471 0.000725540 -0.000136625 4 6 -0.011381954 0.002815295 -0.007270122 5 1 -0.001382663 -0.000324403 -0.000935018 6 1 0.000402454 0.000097730 0.000335587 7 1 0.000398628 -0.000101522 0.000333079 8 1 -0.001394405 0.000337599 -0.000942285 9 6 -0.001680942 0.000083650 -0.001652623 10 1 0.000607673 -0.000055300 -0.000701220 11 1 0.000045301 -0.000061604 0.000651969 12 6 -0.001723567 -0.000042956 -0.001608051 13 1 0.000034286 0.000060255 0.000634325 14 1 0.000582341 0.000050503 -0.000680410 15 6 0.003883788 0.000184417 0.002570688 16 6 0.009626226 0.000572925 0.009552243 17 6 0.009659218 -0.000628776 0.009622604 18 6 0.003902388 -0.000223500 0.002661075 19 8 0.000337546 -0.000017506 -0.002894813 20 1 0.000009891 -0.000052605 -0.000139615 21 1 0.000006272 0.000048959 -0.000137269 22 8 -0.000537182 -0.000508670 -0.001011919 23 8 -0.000592541 0.000463621 -0.001026726 ------------------------------------------------------------------- Cartesian Forces: Max 0.011381954 RMS 0.003451487 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 = 0.000000749 at pt 34 Maximum DWI gradient std dev = 0.005244279 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 = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 1.85568 # 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 -1.571492 -1.386442 -0.212308 2 6 0 -2.363840 -0.711712 0.651844 3 6 0 -2.356406 0.728847 0.649718 4 6 0 -1.557748 1.392666 -0.217154 5 1 0 -1.392546 -2.468415 -0.108502 6 1 0 -2.917663 -1.224380 1.452066 7 1 0 -2.904280 1.249616 1.448797 8 1 0 -1.367738 2.473133 -0.117380 9 6 0 -1.041386 0.759379 -1.456038 10 1 0 -1.708022 1.119125 -2.291824 11 1 0 -0.011407 1.138916 -1.697549 12 6 0 -1.046949 -0.762890 -1.452651 13 1 0 -0.019197 -1.151239 -1.689557 14 1 0 -1.713578 -1.121467 -2.288931 15 6 0 1.383138 -1.141088 0.241215 16 6 0 0.331923 -0.678588 1.194479 17 6 0 0.335967 0.680913 1.193148 18 6 0 1.389540 1.135526 0.238472 19 8 0 2.011508 -0.005137 -0.310066 20 1 0 -0.197821 -1.374343 1.846019 21 1 0 -0.188736 1.381031 1.844140 22 8 0 1.816605 -2.226158 -0.103561 23 8 0 1.829013 2.217448 -0.108628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352714 0.000000 3 C 2.415291 1.440580 0.000000 4 C 2.779147 2.415233 1.352766 0.000000 5 H 1.101573 2.146519 3.424385 3.866141 0.000000 6 H 2.146761 1.099956 2.184918 3.388893 2.511768 7 H 3.388863 2.184952 1.099951 2.146858 4.305145 8 H 3.866116 3.424495 2.146727 1.101575 4.941619 9 C 2.536223 2.890703 2.482825 1.484088 3.515370 10 H 3.258971 3.528065 3.037332 2.098015 4.211516 11 H 3.319223 3.805051 3.343178 2.155721 4.176776 12 C 1.484053 2.483086 2.891351 2.536492 2.198861 13 H 2.155738 3.342558 3.803877 3.317615 2.474020 14 H 2.098276 3.039556 3.531650 3.261505 2.582945 15 C 2.999287 3.793787 4.200919 3.908814 3.096533 16 C 2.470445 2.750034 3.082977 3.139054 2.806249 17 C 3.144466 3.085672 2.747087 2.466111 3.821036 18 C 3.915513 4.203692 3.790333 2.993364 4.566047 19 O 3.841282 4.535216 4.531952 3.834329 4.206655 20 H 2.474637 2.560619 3.242535 3.709774 2.538604 21 H 3.714822 3.245338 2.559449 2.474522 4.481094 22 O 3.492298 4.510022 5.168511 4.949248 3.218285 23 O 4.956027 5.170910 4.506523 3.487434 5.686453 6 7 8 9 10 6 H 0.000000 7 H 2.474034 0.000000 8 H 4.305466 2.512144 0.000000 9 C 3.989083 3.485509 2.198969 0.000000 10 H 4.579515 3.929415 2.584055 1.127989 0.000000 11 H 4.894034 4.275565 2.473197 1.123936 1.797793 12 C 3.485674 3.989768 3.515352 1.522283 2.164072 13 H 4.275074 4.892553 4.174492 2.179418 2.892993 14 H 3.931345 4.583712 4.213834 2.164056 2.240601 15 C 4.468779 5.055261 4.556150 3.517209 4.591310 16 C 3.305155 3.775666 3.813551 3.313453 4.421251 17 C 3.779324 3.299693 2.798598 2.986879 4.063860 18 C 5.059048 4.462599 3.085192 2.987014 3.999696 19 O 5.374792 5.369634 4.195027 3.349313 4.361907 20 H 2.752314 3.790497 4.475122 4.020939 5.061604 21 H 3.793274 2.747315 2.535802 3.464771 4.413958 22 O 5.082994 6.064451 5.676581 4.348648 5.329391 23 O 6.067362 5.076054 3.206972 3.490081 4.299218 11 12 13 14 15 11 H 0.000000 12 C 2.179263 0.000000 13 H 2.290183 1.123929 0.000000 14 H 2.890753 1.127980 1.797516 0.000000 15 C 3.301815 2.986225 2.386321 3.998960 0.000000 16 C 3.432932 2.985916 2.943527 4.063787 1.492539 17 C 2.947298 3.316214 3.434082 4.424261 2.307039 18 C 2.389737 3.521415 3.306227 4.594686 2.276625 19 O 2.706686 3.351693 2.709300 4.363298 1.410370 20 H 4.348344 3.460652 3.547109 4.411267 2.264781 21 H 3.554381 4.025140 4.350650 5.066549 3.376572 22 O 4.148029 3.487282 2.653489 4.296321 1.218253 23 O 2.659895 4.354304 4.154909 5.334044 3.406018 16 17 18 19 20 16 C 0.000000 17 C 1.359508 0.000000 18 C 2.307274 1.492681 0.000000 19 O 2.353338 2.353243 1.410266 0.000000 20 H 1.090508 2.221542 3.376887 3.377064 0.000000 21 H 2.221526 1.090536 2.264817 3.376853 2.755390 22 O 2.506823 3.510670 3.405920 2.239099 2.929908 23 O 3.510896 2.506940 1.218265 2.239144 4.563952 21 22 23 21 H 0.000000 22 O 4.563633 0.000000 23 O 2.929882 4.443626 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919389 0.8532277 0.6626222 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5318318509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000143 0.000000 -0.000231 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.686792739148E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.80D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=4.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.30D-07 Max=9.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.32D-08 Max=3.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=3.93D-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 -0.010098726 -0.002151229 -0.006456455 2 6 0.000146615 -0.000509638 0.000007471 3 6 0.000100209 0.000507230 -0.000041020 4 6 -0.010216853 0.002247919 -0.006556476 5 1 -0.001367483 -0.000276280 -0.000914229 6 1 0.000316724 0.000069389 0.000262317 7 1 0.000311444 -0.000071816 0.000258014 8 1 -0.001378606 0.000288870 -0.000920881 9 6 -0.001826611 0.000069258 -0.001748231 10 1 0.000550341 -0.000030539 -0.000638839 11 1 0.000009412 -0.000067310 0.000597358 12 6 -0.001869108 -0.000032488 -0.001716653 13 1 0.000000361 0.000066384 0.000582934 14 1 0.000528928 0.000026794 -0.000623268 15 6 0.003834043 0.000142949 0.002657669 16 6 0.008717383 0.000396161 0.008500190 17 6 0.008728687 -0.000443875 0.008541298 18 6 0.003845131 -0.000177439 0.002724403 19 8 0.000269909 -0.000013596 -0.002532634 20 1 0.000114817 -0.000031697 -0.000015516 21 1 0.000110825 0.000028627 -0.000014983 22 8 -0.000390725 -0.000419190 -0.000971746 23 8 -0.000436716 0.000381516 -0.000980724 ------------------------------------------------------------------- Cartesian Forces: Max 0.010216853 RMS 0.003123096 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 = 0.000000167 at pt 34 Maximum DWI gradient std dev = 0.004524226 at pt 71 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 2.12107 # 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 -1.586333 -1.389366 -0.221758 2 6 0 -2.363648 -0.712461 0.651880 3 6 0 -2.356282 0.729591 0.649681 4 6 0 -1.572745 1.395728 -0.226736 5 1 0 -1.417052 -2.473569 -0.124819 6 1 0 -2.912632 -1.223415 1.456578 7 1 0 -2.899354 1.248618 1.453218 8 1 0 -1.392431 2.478503 -0.133811 9 6 0 -1.044287 0.759420 -1.458730 10 1 0 -1.699161 1.119030 -2.303705 11 1 0 -0.010762 1.137879 -1.687347 12 6 0 -1.049916 -0.762879 -1.455305 13 1 0 -0.018743 -1.150212 -1.679585 14 1 0 -1.705048 -1.121415 -2.300529 15 6 0 1.388932 -1.140883 0.245303 16 6 0 0.344784 -0.677863 1.206831 17 6 0 0.348833 0.680118 1.205545 18 6 0 1.395345 1.135269 0.242647 19 8 0 2.011835 -0.005151 -0.312772 20 1 0 -0.195779 -1.375597 1.847108 21 1 0 -0.186771 1.382243 1.845226 22 8 0 1.816266 -2.226620 -0.104656 23 8 0 1.828627 2.217871 -0.109731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351171 0.000000 3 C 2.417066 1.442072 0.000000 4 C 2.785132 2.417014 1.351213 0.000000 5 H 1.101612 2.144950 3.426695 3.873769 0.000000 6 H 2.145558 1.099998 2.185141 3.389507 2.510072 7 H 3.389474 2.185166 1.099994 2.145642 4.306053 8 H 3.873725 3.426781 2.145126 1.101613 4.952142 9 C 2.537951 2.891682 2.483469 1.483902 3.517170 10 H 3.261792 3.539970 3.050567 2.099129 4.211163 11 H 3.319238 3.798923 3.336145 2.153988 4.178720 12 C 1.483870 2.483680 2.892236 2.538172 2.198054 13 H 2.154018 3.335557 3.797793 3.317756 2.474639 14 H 2.099328 3.052494 3.543172 3.264067 2.577785 15 C 3.021935 3.798778 4.205809 3.927944 3.128353 16 C 2.505257 2.764918 3.096304 3.167303 2.846387 17 C 3.172511 3.098932 2.762079 2.501197 3.851488 18 C 3.934445 4.208516 3.795387 3.016242 4.590024 19 O 3.856312 4.536044 4.532837 3.849556 4.229146 20 H 2.492796 2.562806 3.245523 3.725198 2.566231 21 H 3.730015 3.248177 2.561652 2.492816 4.501328 22 O 3.506050 4.509624 5.168981 4.962026 3.242798 23 O 4.968567 5.171273 4.506123 3.501277 5.704758 6 7 8 9 10 6 H 0.000000 7 H 2.472071 0.000000 8 H 4.306338 2.510398 0.000000 9 C 3.990159 3.487124 2.198150 0.000000 10 H 4.593396 3.946103 2.578894 1.127901 0.000000 11 H 4.886801 4.268416 2.473814 1.124131 1.797482 12 C 3.487244 3.990746 3.517133 1.522313 2.163997 13 H 4.267959 4.885362 4.176603 2.178810 2.891848 14 H 3.947723 4.597178 4.213290 2.163971 2.240455 15 C 4.469615 5.055509 4.580356 3.526391 4.597930 16 C 3.312214 3.781067 3.844201 3.331743 4.441891 17 C 3.784655 3.306849 2.839025 3.007563 4.086778 18 C 5.059218 4.463493 3.117321 2.997959 4.007511 19 O 5.372629 5.367535 4.217771 3.352264 4.358794 20 H 2.748993 3.788267 4.495564 4.025770 5.070756 21 H 3.790887 2.744017 2.563589 3.469780 4.423825 22 O 5.079995 6.061462 5.695153 4.351174 5.327984 23 O 6.064265 5.073073 3.231675 3.492924 4.297238 11 12 13 14 15 11 H 0.000000 12 C 2.178661 0.000000 13 H 2.288118 1.124120 0.000000 14 H 2.889810 1.127895 1.797226 0.000000 15 C 3.299551 2.997155 2.384708 4.006788 0.000000 16 C 3.435054 3.006557 2.947315 4.086578 1.493040 17 C 2.950878 3.334496 3.436452 4.444829 2.306494 18 C 2.387892 3.530625 3.304247 4.601392 2.276162 19 O 2.699422 3.354676 2.702331 4.360326 1.410440 20 H 4.340987 3.465675 3.538319 4.421016 2.265432 21 H 3.545387 4.029898 4.343484 5.075505 3.377685 22 O 4.142800 3.490242 2.646944 4.294529 1.218159 23 O 2.653038 4.356771 4.149844 5.332662 3.405966 16 17 18 19 20 16 C 0.000000 17 C 1.357988 0.000000 18 C 2.306681 1.493158 0.000000 19 O 2.353889 2.353817 1.410358 0.000000 20 H 1.090411 2.221299 3.377931 3.378870 0.000000 21 H 2.221291 1.090432 2.265468 3.378711 2.757855 22 O 2.506772 3.509859 3.405891 2.239750 2.929496 23 O 3.510042 2.506875 1.218166 2.239781 4.565134 21 22 23 21 H 0.000000 22 O 4.564876 0.000000 23 O 2.929498 4.444510 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1879952 0.8489085 0.6607093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0464562509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000169 0.000001 -0.000235 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.706894807407E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.67D-05 Max=9.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.03D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.43D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=3.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.04D-09 Max=3.58D-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 -0.009080197 -0.001693941 -0.005819785 2 6 0.000080190 -0.000364432 0.000051306 3 6 0.000037922 0.000360925 0.000005803 4 6 -0.009165611 0.001774206 -0.005894743 5 1 -0.001309003 -0.000222351 -0.000868701 6 1 0.000248416 0.000047742 0.000204084 7 1 0.000242178 -0.000049231 0.000198777 8 1 -0.001319129 0.000233803 -0.000874527 9 6 -0.001931677 0.000055408 -0.001782640 10 1 0.000481331 -0.000014213 -0.000570791 11 1 -0.000026036 -0.000067072 0.000532991 12 6 -0.001973320 -0.000022890 -0.001762158 13 1 -0.000033517 0.000066415 0.000521234 14 1 0.000463324 0.000011443 -0.000559445 15 6 0.003674424 0.000101132 0.002605312 16 6 0.007888631 0.000280673 0.007544373 17 6 0.007886654 -0.000322412 0.007564800 18 6 0.003678619 -0.000131264 0.002651012 19 8 0.000270084 -0.000010689 -0.002105330 20 1 0.000185666 -0.000016079 0.000073022 21 1 0.000181468 0.000013425 0.000072056 22 8 -0.000221408 -0.000327864 -0.000891180 23 8 -0.000259008 0.000297264 -0.000895473 ------------------------------------------------------------------- Cartesian Forces: Max 0.009165611 RMS 0.002819033 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 = 0.000000149 at pt 15 Maximum DWI gradient std dev = 0.004223405 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 = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 2.38647 # 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 -1.601064 -1.391893 -0.231174 2 6 0 -2.363561 -0.713052 0.651981 3 6 0 -2.356264 0.730175 0.649708 4 6 0 -1.587601 1.398381 -0.236262 5 1 0 -1.442623 -2.478424 -0.141752 6 1 0 -2.908251 -1.222691 1.460469 7 1 0 -2.895102 1.247870 1.456994 8 1 0 -1.418183 2.483578 -0.150852 9 6 0 -1.047654 0.759442 -1.461726 10 1 0 -1.690799 1.119171 -2.315459 11 1 0 -0.010727 1.136790 -1.677405 12 6 0 -1.053352 -0.762852 -1.458276 13 1 0 -0.018885 -1.149132 -1.669848 14 1 0 -1.696993 -1.121589 -2.312050 15 6 0 1.394994 -1.140715 0.249647 16 6 0 0.357637 -0.677276 1.218957 17 6 0 0.361674 0.679465 1.217693 18 6 0 1.401407 1.135053 0.247056 19 8 0 2.012236 -0.005164 -0.315203 20 1 0 -0.192157 -1.376466 1.849608 21 1 0 -0.183236 1.383072 1.847697 22 8 0 1.816117 -2.227021 -0.105746 23 8 0 1.828435 2.218238 -0.110825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349886 0.000000 3 C 2.418564 1.443247 0.000000 4 C 2.790310 2.418519 1.349919 0.000000 5 H 1.101658 2.143520 3.428739 3.880665 0.000000 6 H 2.144534 1.100033 2.185340 3.390137 2.508394 7 H 3.390103 2.185360 1.100031 2.144605 4.307081 8 H 3.880615 3.428808 2.143668 1.101658 4.962070 9 C 2.539441 2.892682 2.484244 1.483762 3.518822 10 H 3.264619 3.551809 3.063719 2.100398 4.210615 11 H 3.318884 3.792596 3.329013 2.152174 4.180709 12 C 1.483732 2.484414 2.893148 2.539620 2.197261 13 H 2.152209 3.328447 3.791500 3.317508 2.475707 14 H 2.100550 3.065403 3.554669 3.266666 2.572139 15 C 3.044773 3.804143 4.210963 3.947022 3.161444 16 C 2.539698 2.779867 3.109698 3.195303 2.887317 17 C 3.200325 3.112241 2.777114 2.535843 3.882762 18 C 3.953352 4.213602 3.800808 3.039261 4.614855 19 O 3.871178 4.536976 4.533825 3.864583 4.252429 20 H 2.512949 2.566988 3.249778 3.741376 2.596823 21 H 3.745980 3.252274 2.565833 2.513038 4.522732 22 O 3.519985 4.509542 5.169573 4.974522 3.268622 23 O 4.980862 5.171766 4.506045 3.515281 5.723584 6 7 8 9 10 6 H 0.000000 7 H 2.470599 0.000000 8 H 4.307330 2.508672 0.000000 9 C 3.991228 3.488633 2.197345 0.000000 10 H 4.606967 3.962110 2.573217 1.127786 0.000000 11 H 4.879452 4.261035 2.474900 1.124333 1.797239 12 C 3.488722 3.991723 3.518774 1.522309 2.164050 13 H 4.260602 4.878051 4.178751 2.178149 2.890901 14 H 3.963492 4.610368 4.212569 2.164017 2.240771 15 C 4.471099 5.056476 4.605417 3.536372 4.605320 16 C 3.319914 3.787237 3.875682 3.350383 4.462669 17 C 3.790719 3.314656 2.880214 3.028513 4.109641 18 C 5.060087 4.465050 3.150705 3.009804 4.016027 19 O 5.370901 5.365888 4.241300 3.355900 4.356332 20 H 2.748134 3.787770 4.517181 4.032234 5.081527 21 H 3.790205 2.743200 2.594303 3.476839 4.435567 22 O 5.077535 6.059094 5.714234 4.354174 5.327128 23 O 6.061778 5.070648 3.257689 3.496413 4.295739 11 12 13 14 15 11 H 0.000000 12 C 2.178010 0.000000 13 H 2.285949 1.124320 0.000000 14 H 2.889038 1.127783 1.797005 0.000000 15 C 3.297971 3.009016 2.384028 4.015351 0.000000 16 C 3.437360 3.027506 2.951206 4.109371 1.493468 17 C 2.954559 3.353117 3.438966 4.465534 2.306061 18 C 2.386980 3.540628 3.302915 4.608854 2.275778 19 O 2.692960 3.358354 2.696142 4.358003 1.410504 20 H 4.334650 3.472791 3.531045 4.432707 2.265944 21 H 3.537903 4.036279 4.337302 5.086087 3.378472 22 O 4.137958 3.493849 2.641116 4.293215 1.218077 23 O 2.646926 4.359727 4.145157 5.331836 3.405933 16 17 18 19 20 16 C 0.000000 17 C 1.356748 0.000000 18 C 2.306206 1.493567 0.000000 19 O 2.354375 2.354324 1.410440 0.000000 20 H 1.090349 2.221013 3.378661 3.380270 0.000000 21 H 2.221011 1.090365 2.265979 3.380153 2.759553 22 O 2.506734 3.509210 3.405876 2.240309 2.929167 23 O 3.509355 2.506825 1.218081 2.240328 4.565960 21 22 23 21 H 0.000000 22 O 4.565756 0.000000 23 O 2.929186 4.445279 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1841215 0.8444319 0.6587354 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.5508461478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000193 0.000001 -0.000236 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.725099838857E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=9.43D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=4.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.80D-07 Max=7.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.35D-07 Max=1.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.20D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008175698 -0.001328729 -0.005242001 2 6 0.000023524 -0.000267351 0.000054226 3 6 -0.000014610 0.000263407 0.000013062 4 6 -0.008237348 0.001396236 -0.005298010 5 1 -0.001225031 -0.000170538 -0.000808448 6 1 0.000197049 0.000032498 0.000159764 7 1 0.000190347 -0.000033408 0.000154106 8 1 -0.001233955 0.000180644 -0.000813394 9 6 -0.002011314 0.000044612 -0.001776584 10 1 0.000408940 -0.000004780 -0.000504934 11 1 -0.000058532 -0.000063149 0.000466397 12 6 -0.002051110 -0.000016235 -0.001764841 13 1 -0.000064762 0.000062663 0.000456764 14 1 0.000393812 0.000002808 -0.000496823 15 6 0.003448498 0.000064845 0.002462702 16 6 0.007152427 0.000202692 0.006704670 17 6 0.007142890 -0.000239740 0.006711233 18 6 0.003447065 -0.000091072 0.002491374 19 8 0.000325954 -0.000008630 -0.001665961 20 1 0.000233188 -0.000005152 0.000135786 21 1 0.000228924 0.000002786 0.000133707 22 8 -0.000044891 -0.000242755 -0.000785935 23 8 -0.000075366 0.000218348 -0.000786859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008237348 RMS 0.002545602 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 = 0.000000281 at pt 68 Maximum DWI gradient std dev = 0.004221183 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 2.65188 # 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 -1.615716 -1.394072 -0.240558 2 6 0 -2.363584 -0.713525 0.652087 3 6 0 -2.356355 0.730642 0.649740 4 6 0 -1.602353 1.400677 -0.245735 5 1 0 -1.468817 -2.482890 -0.159020 6 1 0 -2.904377 -1.222150 1.463863 7 1 0 -2.891376 1.247312 1.460257 8 1 0 -1.444547 2.488263 -0.168222 9 6 0 -1.051510 0.759451 -1.465001 10 1 0 -1.683132 1.119465 -2.327003 11 1 0 -0.011381 1.135698 -1.667874 12 6 0 -1.057280 -0.762814 -1.461538 13 1 0 -0.019705 -1.148047 -1.660504 14 1 0 -1.689610 -1.121904 -2.323404 15 6 0 1.401227 -1.140586 0.254129 16 6 0 0.370517 -0.676793 1.230891 17 6 0 0.374531 0.678916 1.229629 18 6 0 1.407633 1.134876 0.251580 19 8 0 2.012788 -0.005175 -0.317282 20 1 0 -0.187119 -1.377021 1.853390 21 1 0 -0.178295 1.383585 1.851426 22 8 0 1.816200 -2.227355 -0.106793 23 8 0 1.828479 2.218541 -0.111872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348801 0.000000 3 C 2.419831 1.444187 0.000000 4 C 2.794785 2.419795 1.348830 0.000000 5 H 1.101705 2.142231 3.430540 3.886830 0.000000 6 H 2.143655 1.100062 2.185525 3.390754 2.506800 7 H 3.390721 2.185540 1.100060 2.143714 4.308148 8 H 3.886779 3.430595 2.142356 1.101705 4.971221 9 C 2.540719 2.893659 2.485072 1.483647 3.520300 10 H 3.267363 3.563403 3.076591 2.101733 4.209874 11 H 3.318261 3.786120 3.321792 2.150322 4.182695 12 C 1.483620 2.485210 2.894046 2.540861 2.196492 13 H 2.150354 3.321243 3.785053 3.316977 2.477132 14 H 2.101852 3.078077 3.565959 3.269211 2.566241 15 C 3.067722 3.809798 4.216328 3.966028 3.195250 16 C 2.573863 2.794937 3.123209 3.223122 2.928649 17 C 3.227973 3.125656 2.792254 2.570157 3.914498 18 C 3.972205 4.218895 3.806513 3.062350 4.640128 19 O 3.885995 4.538069 4.534971 3.879534 4.276177 20 H 2.534916 2.573006 3.255242 3.758300 2.629732 21 H 3.762705 3.257572 2.571833 2.535018 4.544994 22 O 3.534162 4.509786 5.170328 4.986825 3.295354 23 O 4.992996 5.172431 4.506299 3.529509 5.742634 6 7 8 9 10 6 H 0.000000 7 H 2.469499 0.000000 8 H 4.308360 2.507033 0.000000 9 C 3.992256 3.490022 2.196566 0.000000 10 H 4.620093 3.977377 2.567268 1.127653 0.000000 11 H 4.872027 4.253472 2.476358 1.124538 1.797071 12 C 3.490090 3.992668 3.520248 1.522280 2.164184 13 H 4.253056 4.870665 4.180888 2.177473 2.890124 14 H 3.978580 4.623150 4.211671 2.164146 2.241381 15 C 4.473068 5.057988 4.630913 3.547037 4.613387 16 C 3.328156 3.794039 3.907627 3.369390 4.483594 17 C 3.797388 3.323012 2.921775 3.049772 4.132516 18 C 5.061485 4.467104 3.184780 3.022412 4.025190 19 O 5.369545 5.364624 4.265281 3.360332 4.354723 20 H 2.749401 3.788758 4.539655 4.040224 5.093739 21 H 3.790987 2.744520 2.627296 3.485791 4.448995 22 O 5.075553 6.057245 5.733524 4.357694 5.326899 23 O 6.059804 5.068719 3.284605 3.500606 4.294902 11 12 13 14 15 11 H 0.000000 12 C 2.177344 0.000000 13 H 2.283772 1.124523 0.000000 14 H 2.888415 1.127653 1.796859 0.000000 15 C 3.297124 3.021669 2.384308 4.024587 0.000000 16 C 3.440030 3.048799 2.955421 4.132222 1.493831 17 C 2.958564 3.372098 3.441814 4.486387 2.305708 18 C 2.387028 3.551309 3.302287 4.616981 2.275473 19 O 2.687555 3.362834 2.690991 4.356531 1.410558 20 H 4.329427 3.481836 3.525324 4.446141 2.266359 21 H 3.531965 4.044178 4.332201 5.098113 3.379007 22 O 4.133660 3.498156 2.636185 4.292562 1.218004 23 O 2.641738 4.363220 4.141010 5.331642 3.405912 16 17 18 19 20 16 C 0.000000 17 C 1.355715 0.000000 18 C 2.305820 1.493914 0.000000 19 O 2.354775 2.354740 1.410508 0.000000 20 H 1.090313 2.220677 3.379151 3.381326 0.000000 21 H 2.220679 1.090325 2.266392 3.381242 2.760621 22 O 2.506719 3.508681 3.405871 2.240766 2.928937 23 O 3.508793 2.506798 1.218006 2.240776 4.566504 21 22 23 21 H 0.000000 22 O 4.566346 0.000000 23 O 2.928965 4.445916 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1803282 0.8398010 0.6566939 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0457445696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000215 0.000001 -0.000233 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.741585511295E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=4.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.60D-07 Max=7.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.13D-08 Max=2.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.70D-09 Max=3.04D-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 -0.007378327 -0.001043586 -0.004723295 2 6 -0.000029301 -0.000201920 0.000027369 3 6 -0.000063390 0.000197993 -0.000008755 4 6 -0.007423021 0.001101100 -0.004765242 5 1 -0.001129182 -0.000125044 -0.000741315 6 1 0.000159477 0.000022422 0.000126495 7 1 0.000152737 -0.000023014 0.000120966 8 1 -0.001136868 0.000133812 -0.000745431 9 6 -0.002074561 0.000037276 -0.001746558 10 1 0.000338639 0.000000163 -0.000445087 11 1 -0.000086757 -0.000057599 0.000402337 12 6 -0.002111595 -0.000012641 -0.001741229 13 1 -0.000091960 0.000057239 0.000394368 14 1 0.000325916 -0.000001534 -0.000439365 15 6 0.003192995 0.000036593 0.002273632 16 6 0.006505158 0.000148283 0.005977348 17 6 0.006491740 -0.000181416 0.005975170 18 6 0.003187523 -0.000059420 0.002289630 19 8 0.000417978 -0.000007201 -0.001252496 20 1 0.000265575 0.000001854 0.000180968 21 1 0.000261344 -0.000004019 0.000178143 22 8 0.000125279 -0.000168153 -0.000669413 23 8 0.000100602 0.000148813 -0.000668239 ------------------------------------------------------------------- Cartesian Forces: Max 0.007423021 RMS 0.002303640 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004376979 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 2.91729 # 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 -1.630301 -1.395953 -0.249900 2 6 0 -2.363732 -0.713911 0.652143 3 6 0 -2.356569 0.731020 0.649727 4 6 0 -1.617019 1.402668 -0.255150 5 1 0 -1.495281 -2.486924 -0.176389 6 1 0 -2.900889 -1.221738 1.466858 7 1 0 -2.888046 1.246886 1.463114 8 1 0 -1.471169 2.492511 -0.185686 9 6 0 -1.055882 0.759452 -1.468539 10 1 0 -1.676300 1.119852 -2.338293 11 1 0 -0.012779 1.134629 -1.658865 12 6 0 -1.061725 -0.762769 -1.465072 13 1 0 -0.021257 -1.146984 -1.651666 14 1 0 -1.683043 -1.122305 -2.334541 15 6 0 1.407563 -1.140491 0.258658 16 6 0 0.383448 -0.676390 1.242657 17 6 0 0.387431 0.678447 1.241383 18 6 0 1.413953 1.134737 0.256134 19 8 0 2.013554 -0.005186 -0.318966 20 1 0 -0.180762 -1.377324 1.858374 21 1 0 -0.172044 1.383845 1.856338 22 8 0 1.816544 -2.227617 -0.107764 23 8 0 1.828789 2.218777 -0.112840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347881 0.000000 3 C 2.420910 1.444950 0.000000 4 C 2.798657 2.420881 1.347905 0.000000 5 H 1.101750 2.141086 3.432120 3.892294 0.000000 6 H 2.142895 1.100085 2.185692 3.391333 2.505333 7 H 3.391303 2.185705 1.100084 2.142944 4.309189 8 H 3.892248 3.432166 2.141191 1.101751 4.979502 9 C 2.541812 2.894574 2.485889 1.483548 3.521602 10 H 3.269981 3.574627 3.089049 2.103089 4.208971 11 H 3.317440 3.779528 3.314491 2.148452 4.184638 12 C 1.483524 2.486002 2.894892 2.541925 2.195765 13 H 2.148478 3.313951 3.778490 3.316238 2.478836 14 H 2.103186 3.090373 3.576913 3.271653 2.560285 15 C 3.090713 3.815686 4.221868 3.984941 3.229342 16 C 2.607811 2.810179 3.136886 3.250811 2.970075 17 C 3.255504 3.139229 2.807553 2.604214 3.946424 18 C 3.990983 4.224361 3.812445 3.085449 4.665527 19 O 3.900857 4.539381 4.536335 3.894508 4.300148 20 H 2.558580 2.580789 3.261913 3.776000 2.664476 21 H 3.780215 3.264071 2.579581 2.558650 4.567909 22 O 3.548607 4.510374 5.171285 4.999005 3.322670 23 O 5.005034 5.173305 4.506900 3.543993 5.761693 6 7 8 9 10 6 H 0.000000 7 H 2.468661 0.000000 8 H 4.309367 2.505526 0.000000 9 C 3.993210 3.491276 2.195830 0.000000 10 H 4.632693 3.991887 2.561248 1.127510 0.000000 11 H 4.864544 4.245765 2.478104 1.124743 1.796982 12 C 3.491331 3.993549 3.521551 1.522237 2.164366 13 H 4.245357 4.863224 4.182973 2.176805 2.889493 14 H 3.992953 4.635438 4.210625 2.164325 2.242171 15 C 4.475388 5.059895 4.656526 3.558308 4.622069 16 C 3.336845 3.801350 3.939758 3.388790 4.504692 17 C 3.804548 3.331822 2.963401 3.071383 4.155468 18 C 5.063268 4.469517 3.219112 3.035691 4.034964 19 O 5.368511 5.363691 4.289469 3.365654 4.354126 20 H 2.752559 3.791055 4.562779 4.049691 5.107303 21 H 3.793066 2.747736 2.662090 3.496547 4.464013 22 O 5.073992 6.055824 5.752802 4.361780 5.327360 23 O 6.058254 5.067222 3.312093 3.505550 4.294873 11 12 13 14 15 11 H 0.000000 12 C 2.176687 0.000000 13 H 2.281640 1.124727 0.000000 14 H 2.887919 1.127510 1.796792 0.000000 15 C 3.297034 3.035013 2.385562 4.034459 0.000000 16 C 3.443198 3.070469 2.960126 4.155186 1.494140 17 C 2.963057 3.391469 3.445135 4.507417 2.305418 18 C 2.388050 3.562592 3.302389 4.625713 2.275238 19 O 2.683381 3.368209 2.687052 4.356068 1.410600 20 H 4.325401 3.492716 3.521204 4.461213 2.266706 21 H 3.527623 4.053548 4.328270 5.111494 3.379350 22 O 4.130016 3.503212 2.632283 4.292710 1.217938 23 O 2.637602 4.367290 4.137511 5.332143 3.405895 16 17 18 19 20 16 C 0.000000 17 C 1.354843 0.000000 18 C 2.305504 1.494211 0.000000 19 O 2.355086 2.355063 1.410562 0.000000 20 H 1.090298 2.220296 3.379458 3.382099 0.000000 21 H 2.220302 1.090306 2.266737 3.382040 2.761184 22 O 2.506732 3.508243 3.405865 2.241120 2.928810 23 O 3.508329 2.506801 1.217938 2.241124 4.566828 21 22 23 21 H 0.000000 22 O 4.566709 0.000000 23 O 2.928840 4.446413 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1766203 0.8350185 0.6545781 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5313466817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000233 0.000001 -0.000226 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.756537797291E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=8.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=3.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.43D-07 Max=6.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.06D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-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 -0.006675119 -0.000822094 -0.004258973 2 6 -0.000081350 -0.000157097 -0.000018466 3 6 -0.000111465 0.000153447 -0.000049380 4 6 -0.006707948 0.000871666 -0.004290674 5 1 -0.001030587 -0.000087321 -0.000672798 6 1 0.000131879 0.000016040 0.000101223 7 1 0.000125435 -0.000016483 0.000096135 8 1 -0.001037106 0.000094873 -0.000676189 9 6 -0.002124777 0.000032647 -0.001703801 10 1 0.000273495 0.000002642 -0.000392524 11 1 -0.000110221 -0.000051793 0.000343272 12 6 -0.002158358 -0.000011200 -0.001702827 13 1 -0.000114560 0.000051551 0.000336601 14 1 0.000262772 -0.000003588 -0.000388513 15 6 0.002934607 0.000016475 0.002070329 16 6 0.005937806 0.000109307 0.005350205 17 6 0.005922796 -0.000139058 0.005342940 18 6 0.002926607 -0.000036388 0.002077614 19 8 0.000525812 -0.000006197 -0.000887932 20 1 0.000288051 0.000005773 0.000213974 21 1 0.000283929 -0.000007795 0.000210718 22 8 0.000279189 -0.000105944 -0.000551572 23 8 0.000259113 0.000090536 -0.000549362 ------------------------------------------------------------------- Cartesian Forces: Max 0.006707948 RMS 0.002091473 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004584334 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 3.18270 # 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 -1.644815 -1.397578 -0.259182 2 6 0 -2.364024 -0.714228 0.652101 3 6 0 -2.356925 0.731330 0.649621 4 6 0 -1.631600 1.404398 -0.264494 5 1 0 -1.521739 -2.490511 -0.193669 6 1 0 -2.897699 -1.221413 1.469526 7 1 0 -2.885020 1.246549 1.465643 8 1 0 -1.497770 2.496304 -0.203052 9 6 0 -1.060792 0.759449 -1.472329 10 1 0 -1.670404 1.120297 -2.349312 11 1 0 -0.014946 1.133592 -1.650457 12 6 0 -1.066707 -0.762722 -1.468864 13 1 0 -0.023567 -1.145951 -1.643416 14 1 0 -1.677393 -1.122758 -2.345434 15 6 0 1.413953 -1.140424 0.263177 16 6 0 0.396443 -0.676050 1.254274 17 6 0 0.400391 0.678043 1.252980 18 6 0 1.420323 1.134627 0.260662 19 8 0 2.014581 -0.005196 -0.320244 20 1 0 -0.173144 -1.377431 1.864507 21 1 0 -0.164539 1.383907 1.862383 22 8 0 1.817167 -2.227808 -0.108633 23 8 0 1.829381 2.218945 -0.113705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.421832 1.445577 0.000000 4 C 2.802011 2.421810 1.347116 0.000000 5 H 1.101791 2.140083 3.433501 3.897101 0.000000 6 H 2.142237 1.100104 2.185838 3.391860 2.504015 7 H 3.391833 2.185848 1.100104 2.142277 4.310159 8 H 3.897061 3.433539 2.140171 1.101792 4.986881 9 C 2.542749 2.895399 2.486648 1.483457 3.522738 10 H 3.272459 3.585396 3.101000 2.104444 4.207949 11 H 3.316465 3.772847 3.307119 2.146578 4.186500 12 C 1.483436 2.486740 2.895657 2.542837 2.195093 13 H 2.146594 3.306588 3.771837 3.315339 2.480751 14 H 2.104527 3.102189 3.587444 3.273977 2.554421 15 C 3.113688 3.821782 4.227567 4.003742 3.263392 16 C 2.641569 2.825641 3.150771 3.278396 3.011350 17 C 3.282942 3.153008 2.823061 2.638049 3.978331 18 C 4.009660 4.229984 3.818578 3.108504 4.690818 19 O 3.915819 4.540965 4.537970 3.909565 4.324161 20 H 2.583849 2.590312 3.269819 3.794510 2.700693 21 H 3.798540 3.271801 2.589054 2.583852 4.591345 22 O 3.563323 4.511319 5.172474 5.011108 3.350304 23 O 5.017015 5.174418 4.507862 3.558738 5.780604 6 7 8 9 10 6 H 0.000000 7 H 2.467998 0.000000 8 H 4.310306 2.504175 0.000000 9 C 3.994064 3.492385 2.195149 0.000000 10 H 4.644715 4.005635 2.555314 1.127358 0.000000 11 H 4.857016 4.237943 2.480067 1.124948 1.796974 12 C 3.492429 3.994342 3.522690 1.522186 2.164578 13 H 4.237538 4.855740 4.184966 2.176156 2.888986 14 H 4.006594 4.647181 4.209474 2.164535 2.243069 15 C 4.477966 5.062088 4.682018 3.570135 4.631330 16 C 3.345912 3.809076 3.971860 3.408600 4.525986 17 C 3.812115 3.341010 3.004849 3.093379 4.178551 18 C 5.065332 4.472190 3.253377 3.049582 4.045338 19 O 5.367770 5.363054 4.313681 3.371929 4.354649 20 H 2.757453 3.794552 4.586420 4.060621 5.122177 21 H 3.796339 2.752686 2.698324 3.509062 4.480568 22 O 5.072807 6.054755 5.771911 4.366465 5.328565 23 O 6.057059 5.066110 3.339887 3.511281 4.295749 11 12 13 14 15 11 H 0.000000 12 C 2.176048 0.000000 13 H 2.279570 1.124933 0.000000 14 H 2.887531 1.127358 1.796805 0.000000 15 C 3.297711 3.048983 2.387800 4.044945 0.000000 16 C 3.446956 3.092540 2.965438 4.178306 1.494404 17 C 2.968160 3.411249 3.449029 4.528648 2.305178 18 C 2.390058 3.574425 3.303236 4.635016 2.275062 19 O 2.680539 3.374539 2.684428 4.356720 1.410630 20 H 4.322642 3.505379 3.518732 4.477859 2.267004 21 H 3.524923 4.064373 4.325584 5.126189 3.379548 22 O 4.127090 3.509051 2.629501 4.293759 1.217878 23 O 2.634605 4.371970 4.134726 5.333391 3.405875 16 17 18 19 20 16 C 0.000000 17 C 1.354100 0.000000 18 C 2.305243 1.494464 0.000000 19 O 2.355318 2.355304 1.410600 0.000000 20 H 1.090297 2.219883 3.379628 3.382647 0.000000 21 H 2.219892 1.090303 2.267032 3.382607 2.761351 22 O 2.506776 3.507879 3.405853 2.241374 2.928781 23 O 3.507945 2.506834 1.217877 2.241375 4.566984 21 22 23 21 H 0.000000 22 O 4.566897 0.000000 23 O 2.928810 4.446773 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1729997 0.8300889 0.6523832 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0077337234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000247 0.000001 -0.000217 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.770136327274E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=8.12D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.15D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=6.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.19D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.00D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-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 -0.006052556 -0.000648843 -0.003843233 2 6 -0.000134238 -0.000125690 -0.000074282 3 6 -0.000160465 0.000122437 -0.000100216 4 6 -0.006077232 0.000691994 -0.003867575 5 1 -0.000934668 -0.000057218 -0.000606324 6 1 0.000110897 0.000012069 0.000081440 7 1 0.000104986 -0.000012455 0.000076964 8 1 -0.000940169 0.000063719 -0.000609120 9 6 -0.002161669 0.000029678 -0.001654874 10 1 0.000214914 0.000003935 -0.000347129 11 1 -0.000128925 -0.000046390 0.000290096 12 6 -0.002191388 -0.000010816 -0.001656590 13 1 -0.000132515 0.000046278 0.000284457 14 1 0.000205869 -0.000004599 -0.000344315 15 6 0.002689735 0.000003264 0.001872804 16 6 0.005440520 0.000080827 0.004809547 17 6 0.005425322 -0.000107643 0.004799736 18 6 0.002680504 -0.000020695 0.001874557 19 8 0.000632365 -0.000005453 -0.000582864 20 1 0.000303679 0.000007435 0.000237937 21 1 0.000299712 -0.000009350 0.000234502 22 8 0.000410901 -0.000056436 -0.000438992 23 8 0.000394421 0.000043952 -0.000436526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077232 RMS 0.001906218 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 = 0.000000309 at pt 68 Maximum DWI gradient std dev = 0.004779781 at pt 71 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 3.44812 # 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 -1.659239 -1.398980 -0.268381 2 6 0 -2.364485 -0.714491 0.651922 3 6 0 -2.357447 0.731586 0.649383 4 6 0 -1.646080 1.405899 -0.273745 5 1 0 -1.547972 -2.493655 -0.210706 6 1 0 -2.894760 -1.221146 1.471905 7 1 0 -2.882241 1.246268 1.467891 8 1 0 -1.524134 2.499645 -0.220168 9 6 0 -1.066248 0.759444 -1.476360 10 1 0 -1.665508 1.120780 -2.360048 11 1 0 -0.017886 1.132587 -1.642708 12 6 0 -1.072232 -0.762676 -1.472903 13 1 0 -0.026638 -1.144947 -1.635813 14 1 0 -1.672724 -1.123245 -2.356068 15 6 0 1.420372 -1.140380 0.267649 16 6 0 0.409510 -0.675764 1.265756 17 6 0 0.413420 0.677693 1.264435 18 6 0 1.426717 1.134541 0.265136 19 8 0 2.015894 -0.005206 -0.321128 20 1 0 -0.164313 -1.377391 1.871739 21 1 0 -0.155826 1.383819 1.869516 22 8 0 1.818072 -2.227935 -0.109381 23 8 0 1.830258 2.219050 -0.114449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346424 0.000000 3 C 2.422622 1.446096 0.000000 4 C 2.804915 2.422606 1.346442 0.000000 5 H 1.101825 2.139216 3.434703 3.901297 0.000000 6 H 2.141666 1.100119 2.185957 3.392324 2.502857 7 H 3.392302 2.185967 1.100119 2.141699 4.311030 8 H 3.901263 3.434734 2.139290 1.101826 4.993365 9 C 2.543550 2.896116 2.487318 1.483371 3.523718 10 H 3.274798 3.595658 3.112383 2.105785 4.206854 11 H 3.315365 3.766105 3.299701 2.144708 4.188248 12 C 1.483353 2.487393 2.896325 2.543619 2.194484 13 H 2.144712 3.299175 3.765126 3.314308 2.482821 14 H 2.105860 3.113458 3.597496 3.276179 2.548757 15 C 3.136591 3.828079 4.233426 4.022408 3.297157 16 C 2.675134 2.841362 3.164902 3.305878 3.052278 17 C 3.310289 3.167034 2.838820 2.671670 4.010055 18 C 4.028213 4.235769 3.824908 3.131471 4.715825 19 O 3.930902 4.542866 4.539919 3.924731 4.348069 20 H 2.610629 2.601566 3.278991 3.813848 2.738090 21 H 3.817699 3.280795 2.600244 2.610539 4.615214 22 O 3.578287 4.512635 5.173920 5.023157 3.378036 23 O 5.028959 5.175795 4.509198 3.573726 5.799249 6 7 8 9 10 6 H 0.000000 7 H 2.467449 0.000000 8 H 4.311150 2.502989 0.000000 9 C 3.994804 3.493342 2.194533 0.000000 10 H 4.656130 4.018620 2.549577 1.127201 0.000000 11 H 4.849461 4.230045 2.482186 1.125153 1.797046 12 C 3.493380 3.995030 3.523677 1.522136 2.164811 13 H 4.229638 4.848233 4.186836 2.175528 2.888587 14 H 4.019494 4.658346 4.208263 2.164768 2.244040 15 C 4.480749 5.064498 4.707213 3.582482 4.641152 16 C 3.355315 3.817157 4.003769 3.428831 4.547497 17 C 3.820037 3.350530 3.045927 3.115775 4.201803 18 C 5.067615 4.475067 3.287332 3.064046 4.056308 19 O 5.367307 5.362695 4.337772 3.379179 4.356347 20 H 2.763986 3.799186 4.610488 4.072998 5.138333 21 H 3.800749 2.759269 2.735711 3.523293 4.498616 22 O 5.071969 6.053992 5.790736 4.371769 5.330546 23 O 6.056175 5.065348 3.367767 3.517812 4.297592 11 12 13 14 15 11 H 0.000000 12 C 2.175431 0.000000 13 H 2.277562 1.125139 0.000000 14 H 2.887239 1.127201 1.796897 0.000000 15 C 3.299156 3.063536 2.391030 4.056036 0.000000 16 C 3.451371 3.115023 2.971440 4.201612 1.494632 17 C 2.973959 3.431449 3.453564 4.550101 2.304977 18 C 2.393063 3.586775 3.304832 4.644873 2.274931 19 O 2.679069 3.381843 2.683159 4.358543 1.410646 20 H 4.321200 3.519776 3.517940 4.496026 2.267267 21 H 3.523899 4.076642 4.324197 5.142170 3.379638 22 O 4.124917 3.515684 2.627891 4.295765 1.217823 23 O 2.632796 4.377275 4.132685 5.335417 3.405844 16 17 18 19 20 16 C 0.000000 17 C 1.353463 0.000000 18 C 2.305028 1.494684 0.000000 19 O 2.355486 2.355479 1.410623 0.000000 20 H 1.090307 2.219451 3.379697 3.383024 0.000000 21 H 2.219462 1.090311 2.267293 3.382998 2.761224 22 O 2.506847 3.507576 3.405828 2.241538 2.928841 23 O 3.507625 2.506897 1.217821 2.241538 4.567017 21 22 23 21 H 0.000000 22 O 4.566954 0.000000 23 O 2.928866 4.447004 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1694673 0.8250194 0.6501062 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.4751058173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000258 0.000001 -0.000206 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.782545595033E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=3.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.14D-07 Max=5.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.94D-08 Max=2.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-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 -0.005498398 -0.000511542 -0.003470461 2 6 -0.000188850 -0.000102969 -0.000133521 3 6 -0.000211340 0.000100175 -0.000154936 4 6 -0.005517598 0.000549420 -0.003489592 5 1 -0.000844213 -0.000033869 -0.000543729 6 1 0.000094034 0.000009564 0.000065353 7 1 0.000088788 -0.000009938 0.000061544 8 1 -0.000848869 0.000039484 -0.000546055 9 6 -0.002183392 0.000027523 -0.001602839 10 1 0.000163278 0.000004724 -0.000308186 11 1 -0.000143145 -0.000041579 0.000242846 12 6 -0.002209095 -0.000010702 -0.001605977 13 1 -0.000146078 0.000041618 0.000238048 14 1 0.000155655 -0.000005210 -0.000306193 15 6 0.002466287 -0.000004695 0.001691162 16 6 0.005004132 0.000059655 0.004342725 17 6 0.004989592 -0.000083941 0.004332028 18 6 0.002456756 -0.000010634 0.001689724 19 8 0.000725485 -0.000004872 -0.000339020 20 1 0.000314255 0.000007603 0.000254649 21 1 0.000310487 -0.000009435 0.000251232 22 8 0.000517948 -0.000018871 -0.000335514 23 8 0.000504280 0.000008492 -0.000333287 ------------------------------------------------------------------- Cartesian Forces: Max 0.005517598 RMS 0.001744450 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 = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004928930 at pt 71 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 3.71353 # 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 -1.673546 -1.400183 -0.277471 2 6 0 -2.365146 -0.714710 0.651575 3 6 0 -2.358165 0.731800 0.648982 4 6 0 -1.660436 1.407198 -0.282880 5 1 0 -1.573807 -2.496369 -0.227377 6 1 0 -2.892057 -1.220916 1.474014 7 1 0 -2.879691 1.246024 1.469879 8 1 0 -1.550087 2.502549 -0.236913 9 6 0 -1.072242 0.759441 -1.480621 10 1 0 -1.661647 1.121291 -2.370500 11 1 0 -0.021583 1.131613 -1.635659 12 6 0 -1.078290 -0.762631 -1.477176 13 1 0 -0.030452 -1.143970 -1.628899 14 1 0 -1.669072 -1.123757 -2.366434 15 6 0 1.426805 -1.140350 0.272058 16 6 0 0.422653 -0.675521 1.277112 17 6 0 0.426524 0.677387 1.275761 18 6 0 1.433125 1.134473 0.269539 19 8 0 2.017495 -0.005216 -0.321651 20 1 0 -0.154312 -1.377251 1.880014 21 1 0 -0.145947 1.383627 1.877685 22 8 0 1.819252 -2.228003 -0.109995 23 8 0 1.831413 2.219098 -0.115059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345849 0.000000 3 C 2.423298 1.446529 0.000000 4 C 2.807417 2.423286 1.345866 0.000000 5 H 1.101853 2.138477 3.435739 3.904923 0.000000 6 H 2.141170 1.100131 2.186051 3.392721 2.501859 7 H 3.392703 2.186060 1.100131 2.141197 4.311789 8 H 3.904895 3.435766 2.138539 1.101854 4.998984 9 C 2.544232 2.896719 2.487885 1.483288 3.524555 10 H 3.277002 3.605377 3.123157 2.107107 4.205729 11 H 3.314159 3.759339 3.292271 2.142848 4.189858 12 C 1.483272 2.487946 2.896887 2.544287 2.193942 13 H 2.142840 3.291751 3.758391 3.313167 2.484994 14 H 2.107177 3.124134 3.607031 3.278263 2.543364 15 C 3.159379 3.834591 4.239459 4.040917 3.330449 16 C 2.708490 2.857386 3.179316 3.333250 3.092706 17 C 3.337533 3.181346 2.854874 2.705067 4.041470 18 C 4.046617 4.241731 3.831448 3.154308 4.740419 19 O 3.946096 4.545117 4.542215 3.939998 4.371748 20 H 2.638814 2.614538 3.289454 3.834016 2.776416 21 H 3.837690 3.291080 2.613140 2.638612 4.639444 22 O 3.593463 4.514336 5.175644 5.035157 3.405678 23 O 5.040865 5.177457 4.510917 3.588921 5.817540 6 7 8 9 10 6 H 0.000000 7 H 2.466975 0.000000 8 H 4.311884 2.501967 0.000000 9 C 3.995424 3.494150 2.193985 0.000000 10 H 4.666919 4.030843 2.544113 1.127039 0.000000 11 H 4.841909 4.222113 2.484407 1.125359 1.797194 12 C 3.494181 3.995607 3.524521 1.522088 2.165062 13 H 4.221704 4.840730 4.188558 2.174923 2.888282 14 H 4.031647 4.668914 4.207031 2.165019 2.245064 15 C 4.483722 5.067097 4.731982 3.595321 4.651523 16 C 3.365045 3.825569 4.035357 3.449482 4.569236 17 C 3.828295 3.360371 3.086485 3.138579 4.225249 18 C 5.070090 4.478129 3.320795 3.079054 4.067873 19 O 5.367126 5.362612 4.361617 3.387386 4.359229 20 H 2.772098 3.804928 4.634913 4.086798 5.155738 21 H 3.806273 2.767418 2.774008 3.539188 4.518102 22 O 5.071464 6.053506 5.809189 4.377691 5.333321 23 O 6.055578 5.064919 3.395546 3.525134 4.300426 11 12 13 14 15 11 H 0.000000 12 C 2.174835 0.000000 13 H 2.275610 1.125346 0.000000 14 H 2.887031 1.127038 1.797065 0.000000 15 C 3.301368 3.078635 2.395256 4.067723 0.000000 16 C 3.456489 3.137917 2.978196 4.225122 1.494831 17 C 2.980518 3.452070 3.458789 4.571787 2.304810 18 C 2.397073 3.599614 3.307178 4.655275 2.274833 19 O 2.678961 3.390103 2.683233 4.361542 1.410651 20 H 4.321107 3.535848 3.518840 4.515648 2.267504 21 H 3.524566 4.090328 4.324144 5.159403 3.379652 22 O 4.123511 3.523102 2.627471 4.298753 1.217772 23 O 2.632193 4.383200 4.131402 5.338236 3.405798 16 17 18 19 20 16 C 0.000000 17 C 1.352915 0.000000 18 C 2.304850 1.494876 0.000000 19 O 2.355605 2.355602 1.410633 0.000000 20 H 1.090323 2.219016 3.379695 3.383276 0.000000 21 H 2.219028 1.090326 2.267527 3.383259 2.760892 22 O 2.506941 3.507322 3.405787 2.241625 2.928971 23 O 3.507359 2.506984 1.217769 2.241625 4.566963 21 22 23 21 H 0.000000 22 O 4.566919 0.000000 23 O 2.928992 4.447121 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1660232 0.8198201 0.6477465 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9338615356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000266 0.000001 -0.000193 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.793910360433E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=5.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.89D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-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 -0.005002073 -0.000401282 -0.003135415 2 6 -0.000245608 -0.000085881 -0.000192021 3 6 -0.000264617 0.000083589 -0.000209517 4 6 -0.005017680 0.000434760 -0.003150871 5 1 -0.000760354 -0.000016209 -0.000485810 6 1 0.000079580 0.000007910 0.000051762 7 1 0.000075052 -0.000008285 0.000048605 8 1 -0.000764338 0.000021076 -0.000487777 9 6 -0.002188152 0.000025641 -0.001548570 10 1 0.000118445 0.000005282 -0.000274745 11 1 -0.000153261 -0.000037314 0.000201155 12 6 -0.002209882 -0.000010403 -0.001552221 13 1 -0.000155617 0.000037519 0.000197062 14 1 0.000112042 -0.000005660 -0.000273305 15 6 0.002266289 -0.000008971 0.001528822 16 6 0.004620458 0.000043682 0.003938684 17 6 0.004607039 -0.000065817 0.003928137 18 6 0.002257084 -0.000004591 0.001525770 19 8 0.000797897 -0.000004399 -0.000152631 20 1 0.000320896 0.000006908 0.000265278 21 1 0.000317362 -0.000008666 0.000262022 22 8 0.000600457 0.000008201 -0.000243078 23 8 0.000588980 -0.000017088 -0.000241336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005017680 RMS 0.001602623 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.005014315 at pt 71 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 3.97894 # 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 -1.687707 -1.401208 -0.286426 2 6 0 -2.366038 -0.714893 0.651032 3 6 0 -2.359110 0.731979 0.648392 4 6 0 -1.674640 1.408314 -0.291874 5 1 0 -1.599102 -2.498678 -0.243584 6 1 0 -2.889605 -1.220712 1.475854 7 1 0 -2.877380 1.245806 1.471609 8 1 0 -1.575492 2.505038 -0.253189 9 6 0 -1.078753 0.759441 -1.485100 10 1 0 -1.658830 1.121823 -2.380663 11 1 0 -0.026001 1.130666 -1.629338 12 6 0 -1.084859 -0.762589 -1.481667 13 1 0 -0.034974 -1.143014 -1.622704 14 1 0 -1.666446 -1.124290 -2.376525 15 6 0 1.433248 -1.140331 0.276397 16 6 0 0.435878 -0.675316 1.288355 17 6 0 0.439711 0.677119 1.286973 18 6 0 1.439541 1.134416 0.273868 19 8 0 2.019369 -0.005225 -0.321863 20 1 0 -0.143192 -1.377050 1.889266 21 1 0 -0.134949 1.383369 1.886828 22 8 0 1.820691 -2.228024 -0.110469 23 8 0 1.832829 2.219100 -0.115530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345358 0.000000 3 C 2.423872 1.446891 0.000000 4 C 2.809558 2.423863 1.345373 0.000000 5 H 1.101874 2.137854 3.436623 3.908021 0.000000 6 H 2.140740 1.100139 2.186120 3.393049 2.501012 7 H 3.393035 2.186128 1.100140 2.140762 4.312429 8 H 3.907999 3.436646 2.137906 1.101876 5.003781 9 C 2.544808 2.897209 2.488344 1.483208 3.525261 10 H 3.279077 3.614532 3.133296 2.108404 4.204605 11 H 3.312864 3.752592 3.284875 2.141006 4.191312 12 C 1.483193 2.488393 2.897344 2.544852 2.193467 13 H 2.140988 3.284361 3.751678 3.311932 2.487226 14 H 2.108471 3.134188 3.616025 3.280231 2.538289 15 C 3.182010 3.841344 4.245693 4.059249 3.363129 16 C 2.741618 2.873758 3.194055 3.360495 3.132512 17 C 3.364660 3.195989 2.871270 2.738227 4.072475 18 C 4.064849 4.247897 3.838225 3.176981 4.764502 19 O 3.961368 4.547741 4.544881 3.955338 4.395084 20 H 2.668285 2.629205 3.301221 3.854991 2.815453 21 H 3.858492 3.302674 2.627722 2.667961 4.663978 22 O 3.608801 4.516431 5.177666 5.047099 3.433068 23 O 5.052723 5.179422 4.513031 3.604277 5.835407 6 7 8 9 10 6 H 0.000000 7 H 2.466552 0.000000 8 H 4.312505 2.501101 0.000000 9 C 3.995928 3.494815 2.193504 0.000000 10 H 4.677072 4.042305 2.538971 1.126874 0.000000 11 H 4.834400 4.214201 2.486685 1.125566 1.797414 12 C 3.494841 3.996075 3.525233 1.522046 2.165328 13 H 4.213789 4.833271 4.190114 2.174338 2.888061 14 H 4.043048 4.678872 4.205811 2.165286 2.246129 15 C 4.486894 5.069882 4.756228 3.608623 4.662431 16 C 3.375122 3.834316 4.066525 3.470546 4.591210 17 C 3.836898 3.370548 3.126409 3.161787 4.248905 18 C 5.072761 4.481384 3.353628 3.094573 4.080025 19 O 5.367236 5.362814 4.385107 3.396498 4.363261 20 H 2.781750 3.811771 4.659636 4.101976 5.174342 21 H 3.812908 2.777096 2.813002 3.556677 4.538954 22 O 5.071290 6.053291 5.827204 4.384214 5.336883 23 O 6.055261 5.064818 3.423063 3.533219 4.304245 11 12 13 14 15 11 H 0.000000 12 C 2.174259 0.000000 13 H 2.273708 1.125555 0.000000 14 H 2.886897 1.126872 1.797303 0.000000 15 C 3.304341 3.094244 2.400473 4.079995 0.000000 16 C 3.462346 3.161215 2.985751 4.248846 1.495007 17 C 2.987886 3.473103 3.464742 4.593712 2.304670 18 C 2.402087 3.612912 3.310268 4.666208 2.274758 19 O 2.680165 3.399261 2.684600 4.365682 1.410645 20 H 4.322378 3.553517 3.521423 4.536646 2.267718 21 H 3.526919 4.105390 4.325440 5.177839 3.379615 22 O 4.122867 3.531275 2.628230 4.302716 1.217724 23 O 2.632784 4.389727 4.130868 5.341842 3.405738 16 17 18 19 20 16 C 0.000000 17 C 1.352441 0.000000 18 C 2.304703 1.495046 0.000000 19 O 2.355688 2.355688 1.410631 0.000000 20 H 1.090342 2.218590 3.379647 3.383439 0.000000 21 H 2.218603 1.090344 2.267738 3.383430 2.760432 22 O 2.507053 3.507108 3.405730 2.241650 2.929152 23 O 3.507136 2.507089 1.217721 2.241650 4.566854 21 22 23 21 H 0.000000 22 O 4.566825 0.000000 23 O 2.929169 4.447143 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1626670 0.8145033 0.6453053 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3845893904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000272 0.000001 -0.000181 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.804354325190E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.84D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004554627 -0.000311949 -0.002833356 2 6 -0.000304618 -0.000072442 -0.000247465 3 6 -0.000320498 0.000070699 -0.000261673 4 6 -0.004567932 0.000341697 -0.002846217 5 1 -0.000683269 -0.000003222 -0.000432741 6 1 0.000066434 0.000006738 0.000039897 7 1 0.000062612 -0.000007108 0.000037331 8 1 -0.000686729 0.000007456 -0.000434437 9 6 -0.002174942 0.000023779 -0.001491802 10 1 0.000080009 0.000005708 -0.000245858 11 1 -0.000159715 -0.000033482 0.000164530 12 6 -0.002192892 -0.000009767 -0.001495364 13 1 -0.000161564 0.000033859 0.000161043 14 1 0.000074661 -0.000006023 -0.000244785 15 6 0.002088421 -0.000010829 0.001385424 16 6 0.004282233 0.000031462 0.003587893 17 6 0.004270143 -0.000051779 0.003578076 18 6 0.002079885 -0.000001266 0.001381728 19 8 0.000846316 -0.000003996 -0.000017115 20 1 0.000324377 0.000005821 0.000270753 21 1 0.000321104 -0.000007511 0.000267759 22 8 0.000660168 0.000026555 -0.000162405 23 8 0.000650424 -0.000034399 -0.000161214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567932 RMS 0.001477394 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 = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.005028263 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 4.24435 # 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 -1.701690 -1.402069 -0.295220 2 6 0 -2.367199 -0.715046 0.650273 3 6 0 -2.360318 0.732129 0.647592 4 6 0 -1.688665 1.409264 -0.300704 5 1 0 -1.623743 -2.500609 -0.259248 6 1 0 -2.887438 -1.220528 1.477412 7 1 0 -2.875341 1.245607 1.473070 8 1 0 -1.600237 2.507141 -0.268920 9 6 0 -1.085744 0.759444 -1.489776 10 1 0 -1.657046 1.122370 -2.390535 11 1 0 -0.031094 1.129748 -1.623762 12 6 0 -1.091902 -0.762550 -1.486355 13 1 0 -0.040156 -1.142080 -1.617244 14 1 0 -1.664835 -1.124838 -2.386334 15 6 0 1.439702 -1.140319 0.280665 16 6 0 0.449196 -0.675143 1.299498 17 6 0 0.452991 0.676883 1.298086 18 6 0 1.445968 1.134367 0.278124 19 8 0 2.021488 -0.005235 -0.321817 20 1 0 -0.131003 -1.376819 1.899422 21 1 0 -0.122882 1.383078 1.896876 22 8 0 1.822369 -2.228006 -0.110801 23 8 0 1.834485 2.219063 -0.115859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344939 0.000000 3 C 2.424353 1.447194 0.000000 4 C 2.811369 2.424347 1.344952 0.000000 5 H 1.101889 2.137333 3.437368 3.910632 0.000000 6 H 2.140369 1.100145 2.186167 3.393311 2.500304 7 H 3.393301 2.186175 1.100146 2.140387 4.312952 8 H 3.910615 3.437388 2.137378 1.101891 5.007814 9 C 2.545288 2.897595 2.488700 1.483129 3.525845 10 H 3.281027 3.623111 3.142785 2.109668 4.203507 11 H 3.311498 3.745917 3.277566 2.139195 4.192604 12 C 1.483115 2.488739 2.897702 2.545323 2.193056 13 H 2.139168 3.277060 3.745036 3.310621 2.489478 14 H 2.109733 3.143601 3.624463 3.282086 2.533560 15 C 3.204450 3.848371 4.252158 4.077382 3.395083 16 C 2.774501 2.890530 3.209169 3.387602 3.171608 17 C 3.391654 3.211012 2.888062 2.771138 4.102995 18 C 4.082889 4.254300 3.845271 3.199458 4.788000 19 O 3.976670 4.550754 4.547931 3.970703 4.417976 20 H 2.698916 2.645541 3.314300 3.876742 2.855001 21 H 3.880073 3.315584 2.643967 2.698466 4.688761 22 O 3.624248 4.518934 5.180003 5.058968 3.460064 23 O 5.064515 5.181709 4.515551 3.619742 5.852795 6 7 8 9 10 6 H 0.000000 7 H 2.466169 0.000000 8 H 4.313012 2.500377 0.000000 9 C 3.996322 3.495349 2.193089 0.000000 10 H 4.686582 4.053008 2.534180 1.126707 0.000000 11 H 4.826985 4.206368 2.488979 1.125774 1.797698 12 C 3.495370 3.996441 3.525823 1.522010 2.165607 13 H 4.205956 4.825905 4.191496 2.173774 2.887914 14 H 4.053695 4.688211 4.204626 2.165566 2.247225 15 C 4.490298 5.072875 4.779878 3.622352 4.673855 16 C 3.385591 3.843430 4.097199 3.492009 4.613421 17 C 3.845880 3.381104 3.165612 3.185388 4.272779 18 C 5.075651 4.484861 3.385724 3.110564 4.092748 19 O 5.367654 5.363316 4.408142 3.406428 4.368375 20 H 2.792929 3.819723 4.684602 4.118472 5.194082 21 H 3.820665 2.788286 2.852501 3.575672 4.561087 22 O 5.071461 6.053355 5.844728 4.391304 5.341212 23 O 6.055234 5.065055 3.450179 3.542016 4.309023 11 12 13 14 15 11 H 0.000000 12 C 2.173704 0.000000 13 H 2.271856 1.125764 0.000000 14 H 2.886829 1.126705 1.797603 0.000000 15 C 3.308064 3.110320 2.406666 4.092831 0.000000 16 C 3.468971 3.184903 2.994141 4.272787 1.495163 17 C 2.996101 3.494535 3.471451 4.615878 2.304553 18 C 2.408092 3.626633 3.314091 4.677653 2.274697 19 O 2.682599 3.409233 2.687178 4.370893 1.410630 20 H 4.325007 3.572694 3.525662 4.558929 2.267911 21 H 3.530934 4.121768 4.328083 5.197417 3.379547 22 O 4.122971 3.540154 2.630135 4.307624 1.217679 23 O 2.634533 4.396819 4.131068 5.346211 3.405662 16 17 18 19 20 16 C 0.000000 17 C 1.352031 0.000000 18 C 2.304579 1.495198 0.000000 19 O 2.355746 2.355748 1.410619 0.000000 20 H 1.090362 2.218186 3.379571 3.383543 0.000000 21 H 2.218199 1.090363 2.267929 3.383539 2.759911 22 O 2.507176 3.506927 3.405656 2.241626 2.929365 23 O 3.506949 2.507207 1.217676 2.241627 4.566714 21 22 23 21 H 0.000000 22 O 4.566694 0.000000 23 O 2.929379 4.447088 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1593977 0.8090829 0.6427852 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8280184726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000277 0.000001 -0.000168 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.813981189009E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.80D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.80D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-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 -0.004148623 -0.000239402 -0.002560130 2 6 -0.000365738 -0.000061376 -0.000298742 3 6 -0.000378903 0.000060236 -0.000310255 4 6 -0.004160483 0.000265947 -0.002571136 5 1 -0.000612662 0.000005965 -0.000384373 6 1 0.000053901 0.000005843 0.000029267 7 1 0.000050729 -0.000006196 0.000027209 8 1 -0.000615714 -0.000002272 -0.000385863 9 6 -0.002143767 0.000021852 -0.001431904 10 1 0.000047453 0.000006010 -0.000220676 11 1 -0.000162956 -0.000029976 0.000132469 12 6 -0.002158227 -0.000008816 -0.001435022 13 1 -0.000164368 0.000030521 0.000129513 14 1 0.000043024 -0.000006287 -0.000219841 15 6 0.001929899 -0.000011163 0.001258924 16 6 0.003983047 0.000021997 0.003282149 17 6 0.003972354 -0.000040775 0.003273346 18 6 0.001922182 0.000000289 0.001255162 19 8 0.000870296 -0.000003664 0.000075109 20 1 0.000325272 0.000004666 0.000271920 21 1 0.000322281 -0.000006290 0.000269248 22 8 0.000699689 0.000038018 -0.000093531 23 8 0.000691314 -0.000045127 -0.000092842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160483 RMS 0.001365825 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 = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004969410 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 4.50976 # 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 -1.715466 -1.402783 -0.303829 2 6 0 -2.368668 -0.715173 0.649280 3 6 0 -2.361829 0.732255 0.646563 4 6 0 -1.702482 1.410063 -0.309348 5 1 0 -1.647636 -2.502194 -0.274308 6 1 0 -2.885609 -1.220360 1.478668 7 1 0 -2.873626 1.245423 1.474241 8 1 0 -1.624230 2.508889 -0.284044 9 6 0 -1.093171 0.759449 -1.494627 10 1 0 -1.656265 1.122927 -2.400112 11 1 0 -0.036803 1.128861 -1.618937 12 6 0 -1.099373 -0.762513 -1.491218 13 1 0 -0.045941 -1.141168 -1.612524 14 1 0 -1.664207 -1.125395 -2.395854 15 6 0 1.446166 -1.140310 0.284863 16 6 0 0.462620 -0.674996 1.310559 17 6 0 0.466380 0.676673 1.309117 18 6 0 1.452406 1.134323 0.282309 19 8 0 2.023810 -0.005244 -0.321574 20 1 0 -0.117798 -1.376586 1.910406 21 1 0 -0.109796 1.382780 1.907754 22 8 0 1.824263 -2.227959 -0.110993 23 8 0 1.836359 2.218998 -0.116050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344581 0.000000 3 C 2.424751 1.447447 0.000000 4 C 2.812881 2.424747 1.344593 0.000000 5 H 1.101897 2.136901 3.437984 3.912798 0.000000 6 H 2.140049 1.100148 2.186195 3.393511 2.499720 7 H 3.393503 2.186203 1.100149 2.140064 4.313364 8 H 3.912785 3.438002 2.136939 1.101899 5.011147 9 C 2.545682 2.897885 2.488961 1.483052 3.526319 10 H 3.282851 3.631104 3.151614 2.110894 4.202454 11 H 3.310081 3.739367 3.270403 2.137424 4.193730 12 C 1.483040 2.488992 2.897971 2.545710 2.192704 13 H 2.137390 3.269907 3.738519 3.309256 2.491714 14 H 2.110957 3.152362 3.632333 3.283827 2.529191 15 C 3.226665 3.855710 4.258892 4.095299 3.426224 16 C 2.807131 2.907765 3.224711 3.414563 3.209928 17 C 3.418507 3.226472 2.905312 2.803793 4.132977 18 C 4.100717 4.260976 3.852627 3.221709 4.810857 19 O 3.991943 4.554165 4.551376 3.986037 4.440328 20 H 2.730580 2.663517 3.328692 3.899224 2.894887 21 H 3.902389 3.329815 2.661850 2.730007 4.713743 22 O 3.639750 4.521859 5.182676 5.070747 3.486540 23 O 5.076220 5.184336 4.518492 3.635262 5.869661 6 7 8 9 10 6 H 0.000000 7 H 2.465817 0.000000 8 H 4.313412 2.499780 0.000000 9 C 3.996619 3.495764 2.192732 0.000000 10 H 4.695446 4.062952 2.529755 1.126541 0.000000 11 H 4.819719 4.198678 2.491253 1.125980 1.798035 12 C 3.495781 3.996715 3.526303 1.521979 2.165895 13 H 4.198268 4.818686 4.192705 2.173232 2.887830 14 H 4.063590 4.696926 4.203494 2.165856 2.248340 15 C 4.493979 5.076115 4.802878 3.636468 4.685767 16 C 3.396516 3.852965 4.127326 3.513857 4.635869 17 C 3.855297 3.392106 3.204033 3.209367 4.296877 18 C 5.078797 4.488608 3.416998 3.126979 4.106015 19 O 5.368405 5.364140 4.430628 3.417072 4.374477 20 H 2.805634 3.828807 4.709762 4.136212 5.214884 21 H 3.829568 2.800992 2.892336 3.596077 4.584409 22 O 5.071998 6.053719 5.861721 4.398917 5.346268 23 O 6.055517 5.065652 3.476770 3.551465 4.314712 11 12 13 14 15 11 H 0.000000 12 C 2.173169 0.000000 13 H 2.270056 1.125972 0.000000 14 H 2.886818 1.126539 1.797955 0.000000 15 C 3.312520 3.126813 2.413806 4.106201 0.000000 16 C 3.476387 3.208962 3.003393 4.296947 1.495304 17 C 3.005190 3.516350 3.478938 4.638283 2.304454 18 C 2.415059 3.640737 3.318629 4.689581 2.274643 19 O 2.686163 3.419911 2.690864 4.377083 1.410607 20 H 4.328982 3.593274 3.531518 4.582396 2.268083 21 H 3.536574 4.139391 4.332061 5.218064 3.379465 22 O 4.123797 3.549676 2.633130 4.313429 1.217636 23 O 2.637386 4.404431 4.131974 5.351303 3.405574 16 17 18 19 20 16 C 0.000000 17 C 1.351675 0.000000 18 C 2.304476 1.495334 0.000000 19 O 2.355788 2.355791 1.410599 0.000000 20 H 1.090381 2.217811 3.379483 3.383607 0.000000 21 H 2.217824 1.090382 2.268100 3.383606 2.759379 22 O 2.507304 3.506771 3.405570 2.241567 2.929588 23 O 3.506789 2.507331 1.217633 2.241569 4.566560 21 22 23 21 H 0.000000 22 O 4.566548 0.000000 23 O 2.929601 4.446976 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562143 0.8035731 0.6401895 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.2649653831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000280 0.000001 -0.000157 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.822877187323E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.76D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003778091 -0.000180743 -0.002312225 2 6 -0.000428610 -0.000051889 -0.000345403 3 6 -0.000439499 0.000051401 -0.000354759 4 6 -0.003789045 0.000204502 -0.002321866 5 1 -0.000548057 0.000012086 -0.000340423 6 1 0.000041566 0.000005115 0.000019572 7 1 0.000038964 -0.000005433 0.000017933 8 1 -0.000550785 -0.000008863 -0.000341753 9 6 -0.002095517 0.000019878 -0.001368373 10 1 0.000020228 0.000006173 -0.000198486 11 1 -0.000163430 -0.000026714 0.000104521 12 6 -0.002106838 -0.000007641 -0.001370866 13 1 -0.000164470 0.000027410 0.000102035 14 1 0.000016601 -0.000006428 -0.000197806 15 6 0.001787667 -0.000010594 0.001146862 16 6 0.003717363 0.000014582 0.003014468 17 6 0.003708008 -0.000032054 0.003006761 18 6 0.001780799 0.000000722 0.001143325 19 8 0.000871232 -0.000003376 0.000131566 20 1 0.000324036 0.000003642 0.000269568 21 1 0.000321336 -0.000005201 0.000267248 22 8 0.000721908 0.000044286 -0.000036092 23 8 0.000714631 -0.000050863 -0.000035806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789045 RMS 0.001265501 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 = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004841533 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 4.77518 # 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 -1.729006 -1.403363 -0.312235 2 6 0 -2.370488 -0.715278 0.648033 3 6 0 -2.363688 0.732360 0.645285 4 6 0 -1.716063 1.410726 -0.317787 5 1 0 -1.670701 -2.503468 -0.288715 6 1 0 -2.884184 -1.220206 1.479594 7 1 0 -2.872301 1.245255 1.475093 8 1 0 -1.647392 2.510318 -0.298513 9 6 0 -1.100979 0.759458 -1.499626 10 1 0 -1.656445 1.123486 -2.409388 11 1 0 -0.043063 1.128007 -1.614858 12 6 0 -1.107218 -0.762478 -1.496226 13 1 0 -0.052264 -1.140282 -1.608541 14 1 0 -1.664522 -1.125956 -2.405080 15 6 0 1.452643 -1.140303 0.288992 16 6 0 0.476170 -0.674873 1.321557 17 6 0 0.479897 0.676487 1.320088 18 6 0 1.458859 1.134281 0.286426 19 8 0 2.026289 -0.005253 -0.321194 20 1 0 -0.103625 -1.376370 1.922143 21 1 0 -0.095737 1.382495 1.919391 22 8 0 1.826347 -2.227892 -0.111051 23 8 0 1.838424 2.218912 -0.116108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344276 0.000000 3 C 2.425073 1.447657 0.000000 4 C 2.814124 2.425072 1.344286 0.000000 5 H 1.101900 2.136545 3.438484 3.914565 0.000000 6 H 2.139774 1.100149 2.186207 3.393654 2.499244 7 H 3.393648 2.186214 1.100150 2.139787 4.313675 8 H 3.914555 3.438500 2.136578 1.101902 5.013850 9 C 2.545998 2.898092 2.489139 1.482977 3.526695 10 H 3.284552 3.638507 3.159778 2.112073 4.201458 11 H 3.308635 3.732999 3.263446 2.135709 4.194696 12 C 1.482966 2.489163 2.898160 2.546022 2.192406 13 H 2.135669 3.262962 3.732184 3.307856 2.493903 14 H 2.112134 3.160466 3.639629 3.285453 2.525189 15 C 3.248625 3.863404 4.265934 4.112983 3.456478 16 C 2.839503 2.925531 3.240747 3.441374 3.247429 17 C 3.445215 3.242432 2.923090 2.836192 4.162383 18 C 4.118314 4.267965 3.860334 3.243705 4.833027 19 O 4.007123 4.557981 4.555223 4.001276 4.462048 20 H 2.763158 2.683108 3.344398 3.922391 2.934957 21 H 3.925396 3.345369 2.681348 2.762467 4.738877 22 O 3.655251 4.525223 5.185705 5.082416 3.512386 23 O 5.087819 5.187323 4.521869 3.650783 5.885969 6 7 8 9 10 6 H 0.000000 7 H 2.465494 0.000000 8 H 4.313713 2.499293 0.000000 9 C 3.996829 3.496075 2.192430 0.000000 10 H 4.703659 4.072141 2.525703 1.126377 0.000000 11 H 4.812661 4.191198 2.493475 1.126185 1.798415 12 C 3.496088 3.996906 3.526684 1.521952 2.166189 13 H 4.190792 4.811673 4.193744 2.172712 2.887802 14 H 4.072732 4.705010 4.202428 2.166152 2.249460 15 C 4.497998 5.079652 4.825185 3.650922 4.698129 16 C 3.407982 3.862994 4.156871 3.536068 4.658550 17 C 3.865220 3.403639 3.241630 3.233704 4.321199 18 C 5.082251 4.492682 3.447379 3.143763 4.119787 19 O 5.369515 5.365315 4.452477 3.428308 4.381454 20 H 2.819884 3.839055 4.735068 4.155115 5.236668 21 H 3.839650 2.815235 2.932357 3.617785 4.608820 22 O 5.072937 6.054412 5.878149 4.406999 5.352002 23 O 6.056139 5.066642 3.502728 3.561491 4.321250 11 12 13 14 15 11 H 0.000000 12 C 2.172656 0.000000 13 H 2.268317 1.126178 0.000000 14 H 2.886855 1.126374 1.798348 0.000000 15 C 3.317682 3.143667 2.421854 4.120066 0.000000 16 C 3.484611 3.233372 3.013523 4.321326 1.495432 17 C 3.015173 3.538528 3.487221 4.660924 2.304370 18 C 2.422951 3.655173 3.323858 4.701955 2.274594 19 O 2.690737 3.431174 2.695540 4.384136 1.410580 20 H 4.334276 3.615150 3.538941 4.606948 2.268233 21 H 3.543792 4.158178 4.337349 5.239701 3.379377 22 O 4.125311 3.559768 2.637148 4.320069 1.217595 23 O 2.641272 4.412507 4.133551 5.357067 3.405475 16 17 18 19 20 16 C 0.000000 17 C 1.351365 0.000000 18 C 2.304389 1.495459 0.000000 19 O 2.355820 2.355824 1.410574 0.000000 20 H 1.090397 2.217473 3.379392 3.383645 0.000000 21 H 2.217486 1.090397 2.268249 3.383646 2.758877 22 O 2.507432 3.506637 3.405472 2.241486 2.929806 23 O 3.506652 2.507455 1.217592 2.241488 4.566407 21 22 23 21 H 0.000000 22 O 4.566398 0.000000 23 O 2.929817 4.446823 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531158 0.7979882 0.6375222 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.6962972091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000282 0.000001 -0.000145 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.831114315330E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.62D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.72D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003438439 -0.000133798 -0.002086794 2 6 -0.000492677 -0.000043490 -0.000387310 3 6 -0.000501728 0.000043695 -0.000394970 4 6 -0.003448793 0.000155106 -0.002095388 5 1 -0.000488957 0.000015755 -0.000300582 6 1 0.000029209 0.000004495 0.000010631 7 1 0.000027090 -0.000004763 0.000009330 8 1 -0.000491424 -0.000012941 -0.000301786 9 6 -0.002031759 0.000017900 -0.001301049 10 1 -0.000002197 0.000006189 -0.000178729 11 1 -0.000161559 -0.000023665 0.000080301 12 6 -0.002040322 -0.000006355 -0.001302859 13 1 -0.000162287 0.000024492 0.000078229 14 1 -0.000005130 -0.000006425 -0.000178149 15 6 0.001659004 -0.000009528 0.001046934 16 6 0.003480457 0.000008718 0.002778958 17 6 0.003472349 -0.000025069 0.002772333 18 6 0.001652945 0.000000480 0.001043756 19 8 0.000851585 -0.000003123 0.000159227 20 1 0.000321050 0.000002859 0.000264432 21 1 0.000318644 -0.000004354 0.000262464 22 8 0.000729667 0.000046815 0.000010514 23 8 0.000723271 -0.000052993 0.000010508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480457 RMS 0.001174544 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 = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004651979 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 5.04059 # 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 -1.742285 -1.403825 -0.320419 2 6 0 -2.372704 -0.715362 0.646519 3 6 0 -2.365938 0.732449 0.643743 4 6 0 -1.729383 1.411268 -0.326003 5 1 0 -1.692870 -2.504468 -0.302431 6 1 0 -2.883241 -1.220063 1.480159 7 1 0 -2.871447 1.245100 1.475595 8 1 0 -1.669657 2.511464 -0.312291 9 6 0 -1.109110 0.759469 -1.504742 10 1 0 -1.657530 1.124039 -2.418355 11 1 0 -0.049806 1.127192 -1.611513 12 6 0 -1.115378 -0.762445 -1.501349 13 1 0 -0.059056 -1.139427 -1.605280 14 1 0 -1.665725 -1.126512 -2.414001 15 6 0 1.459133 -1.140296 0.293054 16 6 0 0.489867 -0.674769 1.332513 17 6 0 0.493563 0.676319 1.331020 18 6 0 1.465325 1.134239 0.290477 19 8 0 2.028874 -0.005263 -0.320736 20 1 0 -0.088529 -1.376185 1.934564 21 1 0 -0.080749 1.382236 1.931719 22 8 0 1.828597 -2.227812 -0.110987 23 8 0 1.840656 2.218813 -0.116044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344016 0.000000 3 C 2.425328 1.447829 0.000000 4 C 2.815129 2.425328 1.344025 0.000000 5 H 1.101898 2.136254 3.438880 3.915978 0.000000 6 H 2.139539 1.100148 2.186206 3.393746 2.498861 7 H 3.393741 2.186212 1.100149 2.139550 4.313894 8 H 3.915971 3.438895 2.136283 1.101901 5.015995 9 C 2.546247 2.898227 2.489243 1.482905 3.526984 10 H 3.286126 3.645315 3.167275 2.113197 4.200530 11 H 3.307183 3.726871 3.256758 2.134061 4.195511 12 C 1.482895 2.489262 2.898280 2.546266 2.192156 13 H 2.134018 3.256286 3.726087 3.306447 2.496017 14 H 2.113256 3.167909 3.646345 3.286962 2.521552 15 C 3.270301 3.871496 4.273327 4.130418 3.485784 16 C 2.871621 2.943901 3.257344 3.468040 3.284081 17 C 3.471781 3.258958 2.941470 2.868339 4.191188 18 C 4.135665 4.275308 3.868438 3.265418 4.854475 19 O 4.022141 4.562205 4.559475 4.016353 4.483051 20 H 2.796536 2.704293 3.361420 3.946195 2.975077 21 H 3.949046 3.362249 2.702443 2.795737 4.764119 22 O 3.670697 4.529045 5.189112 5.093954 3.537503 23 O 5.099288 5.190692 4.525703 3.666251 5.901689 6 7 8 9 10 6 H 0.000000 7 H 2.465196 0.000000 8 H 4.313926 2.498902 0.000000 9 C 3.996964 3.496294 2.192176 0.000000 10 H 4.711220 4.080575 2.522023 1.126217 0.000000 11 H 4.805871 4.183993 2.495617 1.126386 1.798828 12 C 3.496304 3.997025 3.526977 1.521931 2.166484 13 H 4.183594 4.804925 4.194623 2.172217 2.887817 14 H 4.081124 4.712459 4.201437 2.166448 2.250571 15 C 4.502421 5.083546 4.846764 3.665658 4.710896 16 C 3.420089 3.873603 4.185810 3.558621 4.681457 17 C 3.875734 3.415803 3.278376 3.258377 4.345741 18 C 5.086070 4.497153 3.476808 3.160851 4.134018 19 O 5.371019 5.366876 4.473602 3.440004 4.389181 20 H 2.835714 3.850509 4.760476 4.175095 5.259352 21 H 3.850952 2.831051 2.972434 3.640690 4.634226 22 O 5.074320 6.055475 5.893983 4.415487 5.358352 23 O 6.057139 5.068071 3.527953 3.572014 4.328565 11 12 13 14 15 11 H 0.000000 12 C 2.172167 0.000000 13 H 2.266646 1.126380 0.000000 14 H 2.886930 1.126214 1.798771 0.000000 15 C 3.323519 3.160816 2.430756 4.134377 0.000000 16 C 3.493651 3.258109 3.024542 4.345919 1.495549 17 C 3.026059 3.561046 3.496309 4.683791 2.304297 18 C 2.431715 3.669888 3.329743 4.714729 2.274545 19 O 2.696196 3.442890 2.701081 4.391927 1.410548 20 H 4.340859 3.638213 3.547875 4.632482 2.268359 21 H 3.552534 4.178046 4.343917 5.262247 3.379294 22 O 4.127472 3.570350 2.642107 4.327472 1.217556 23 O 2.646112 4.420985 4.135760 5.363442 3.405369 16 17 18 19 20 16 C 0.000000 17 C 1.351093 0.000000 18 C 2.304314 1.495573 0.000000 19 O 2.355846 2.355850 1.410543 0.000000 20 H 1.090409 2.217175 3.379306 3.383666 0.000000 21 H 2.217187 1.090410 2.268374 3.383669 2.758433 22 O 2.507555 3.506518 3.405367 2.241390 2.930003 23 O 3.506531 2.507576 1.217553 2.241392 4.566263 21 22 23 21 H 0.000000 22 O 4.566256 0.000000 23 O 2.930015 4.446644 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501011 0.7923425 0.6347876 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1229196075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000282 0.000001 -0.000135 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.838753637337E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.68D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003126306 -0.000096790 -0.001881630 2 6 -0.000557191 -0.000035899 -0.000424447 3 6 -0.000564793 0.000036813 -0.000430784 4 6 -0.003136226 0.000115923 -0.001889385 5 1 -0.000434939 0.000017487 -0.000264567 6 1 0.000016755 0.000003950 0.000002356 7 1 0.000015028 -0.000004154 0.000001317 8 1 -0.000437186 -0.000015032 -0.000265666 9 6 -0.001954525 0.000015961 -0.001230173 10 1 -0.000020318 0.000006060 -0.000160984 11 1 -0.000157740 -0.000020799 0.000059488 12 6 -0.001960720 -0.000005047 -0.001231324 13 1 -0.000158214 0.000021731 0.000057783 14 1 -0.000022651 -0.000006277 -0.000160470 15 6 0.001541714 -0.000008219 0.000957240 16 6 0.003268434 0.000004040 0.002570746 17 6 0.003261442 -0.000019415 0.002565117 18 6 0.001536393 -0.000000140 0.000954463 19 8 0.000814377 -0.000002902 0.000164309 20 1 0.000316655 0.000002368 0.000257176 21 1 0.000314535 -0.000003801 0.000255544 22 8 0.000725580 0.000046789 0.000047039 23 8 0.000719895 -0.000052647 0.000046847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268434 RMS 0.001091573 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 = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004410681 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 5.30601 # 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 -1.755277 -1.404185 -0.328363 2 6 0 -2.375361 -0.715429 0.644722 3 6 0 -2.368627 0.732522 0.641921 4 6 0 -1.742419 1.411706 -0.333979 5 1 0 -1.714085 -2.505231 -0.315429 6 1 0 -2.882866 -1.219931 1.480328 7 1 0 -2.871148 1.244959 1.475710 8 1 0 -1.690967 2.512365 -0.325349 9 6 0 -1.117501 0.759483 -1.509939 10 1 0 -1.659457 1.124580 -2.427005 11 1 0 -0.056958 1.126421 -1.608878 12 6 0 -1.123791 -0.762414 -1.506552 13 1 0 -0.066245 -1.138607 -1.602720 14 1 0 -1.667750 -1.127056 -2.422607 15 6 0 1.465635 -1.140288 0.297051 16 6 0 0.503735 -0.674681 1.343448 17 6 0 0.507402 0.676167 1.341932 18 6 0 1.471806 1.134196 0.294463 19 8 0 2.031511 -0.005272 -0.320257 20 1 0 -0.072552 -1.376039 1.947602 21 1 0 -0.064872 1.382013 1.944672 22 8 0 1.830988 -2.227724 -0.110812 23 8 0 1.843029 2.218707 -0.115870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343795 0.000000 3 C 2.425524 1.447969 0.000000 4 C 2.815926 2.425525 1.343803 0.000000 5 H 1.101892 2.136017 3.439185 3.917083 0.000000 6 H 2.139339 1.100146 2.186193 3.393794 2.498557 7 H 3.393790 2.186199 1.100147 2.139347 4.314035 8 H 3.917079 3.439198 2.136042 1.101895 5.017659 9 C 2.546437 2.898300 2.489287 1.482835 3.527198 10 H 3.287572 3.651528 3.174104 2.114257 4.199674 11 H 3.305749 3.721038 3.250396 2.132496 4.196186 12 C 1.482826 2.489300 2.898342 2.546453 2.191948 13 H 2.132451 3.249938 3.720283 3.305051 2.498031 14 H 2.114313 3.174690 3.652478 3.288351 2.518276 15 C 3.291665 3.880030 4.281112 4.147588 3.514089 16 C 2.903492 2.962950 3.274572 3.494564 3.319866 17 C 3.498210 3.276121 2.960530 2.900240 4.219378 18 C 4.152753 4.283046 3.876982 3.286821 4.875172 19 O 4.036928 4.566840 4.564136 4.031198 4.503255 20 H 2.830614 2.727056 3.379762 3.970590 3.015131 21 H 3.973293 3.380458 2.725121 2.829717 4.789429 22 O 3.686034 4.533348 5.192922 5.105340 3.561801 23 O 5.110607 5.194465 4.530015 3.681612 5.916796 6 7 8 9 10 6 H 0.000000 7 H 2.464922 0.000000 8 H 4.314061 2.498591 0.000000 9 C 3.997035 3.496436 2.191966 0.000000 10 H 4.718126 4.088260 2.518710 1.126064 0.000000 11 H 4.799408 4.177129 2.497654 1.126581 1.799260 12 C 3.496444 3.997085 3.527195 1.521913 2.166775 13 H 4.176740 4.798500 4.195354 2.171749 2.887868 14 H 4.088769 4.719269 4.200526 2.166741 2.251655 15 C 4.507321 5.087861 4.867586 3.680616 4.724013 16 C 3.432943 3.884887 4.214126 3.581487 4.704578 17 C 3.886934 3.428706 3.314253 3.283355 4.370496 18 C 5.090319 4.502095 3.505231 3.178173 4.148648 19 O 5.372951 5.368858 4.493925 3.452023 4.397521 20 H 2.853170 3.863218 4.785944 4.196065 5.282854 21 H 3.863524 2.848490 3.012453 3.664684 4.660529 22 O 5.076199 6.056952 5.909200 4.424314 5.365249 23 O 6.058561 5.069988 3.552358 3.582946 4.336573 11 12 13 14 15 11 H 0.000000 12 C 2.171704 0.000000 13 H 2.265055 1.126576 0.000000 14 H 2.887034 1.126061 1.799213 0.000000 15 C 3.329989 3.178191 2.440448 4.149074 0.000000 16 C 3.503509 3.283144 3.036447 4.370716 1.495657 17 C 3.037847 3.583876 3.506202 4.706874 2.304235 18 C 2.441288 3.684820 3.336246 4.727848 2.274494 19 O 2.702401 3.454922 2.707349 4.400319 1.410513 20 H 4.348689 3.662351 3.558258 4.658903 2.268461 21 H 3.562740 4.198907 4.351726 5.285620 3.379218 22 O 4.130234 3.581333 2.647916 4.335555 1.217519 23 O 2.651813 4.429796 4.138552 5.370358 3.405257 16 17 18 19 20 16 C 0.000000 17 C 1.350854 0.000000 18 C 2.304250 1.495679 0.000000 19 O 2.355870 2.355873 1.410510 0.000000 20 H 1.090418 2.216920 3.379229 3.383676 0.000000 21 H 2.216930 1.090418 2.268476 3.383679 2.758064 22 O 2.507671 3.506413 3.405256 2.241288 2.930171 23 O 3.506424 2.507691 1.217515 2.241290 4.566132 21 22 23 21 H 0.000000 22 O 4.566126 0.000000 23 O 2.930184 4.446450 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471694 0.7866500 0.6319904 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.5457860044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000281 0.000001 -0.000125 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.845848275372E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.03D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.65D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.25D-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 -0.002839389 -0.000068174 -0.001695072 2 6 -0.000621221 -0.000028962 -0.000456840 3 6 -0.000627715 0.000030580 -0.000462152 4 6 -0.002848945 0.000085365 -0.001702127 5 1 -0.000385675 0.000017727 -0.000232135 6 1 0.000004251 0.000003460 -0.000005285 7 1 0.000002834 -0.000003591 -0.000006122 8 1 -0.000387733 -0.000015589 -0.000233144 9 6 -0.001866121 0.000014113 -0.001156354 10 1 -0.000034580 0.000005798 -0.000144945 11 1 -0.000152346 -0.000018117 0.000041824 12 6 -0.001870327 -0.000003792 -0.001156915 13 1 -0.000152615 0.000019125 0.000040440 14 1 -0.000036400 -0.000005993 -0.000144477 15 6 0.001434135 -0.000006824 0.000876288 16 6 0.003078110 0.000000276 0.002385847 17 6 0.003072120 -0.000014793 0.002381124 18 6 0.001429477 -0.000000947 0.000873908 19 8 0.000762856 -0.000002703 0.000152253 20 1 0.000311163 0.000002180 0.000248386 21 1 0.000309319 -0.000003554 0.000247062 22 8 0.000711956 0.000045128 0.000074366 23 8 0.000706846 -0.000050713 0.000074070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078110 RMS 0.001015629 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= -0.0000004494 Current lowest Hessian eigenvalue = 0.0000000463 Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004131321 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 5.57143 # 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 -1.767961 -1.404457 -0.336055 2 6 0 -2.378505 -0.715480 0.642631 3 6 0 -2.371800 0.732583 0.639808 4 6 0 -1.755148 1.412053 -0.341702 5 1 0 -1.734297 -2.505794 -0.327688 6 1 0 -2.883144 -1.219807 1.480070 7 1 0 -2.871495 1.244831 1.475403 8 1 0 -1.711274 2.513057 -0.337668 9 6 0 -1.126085 0.759499 -1.515182 10 1 0 -1.662149 1.125099 -2.435327 11 1 0 -0.064442 1.125698 -1.606921 12 6 0 -1.132390 -0.762383 -1.511797 13 1 0 -0.073755 -1.137829 -1.600826 14 1 0 -1.670525 -1.127579 -2.430889 15 6 0 1.472147 -1.140280 0.300981 16 6 0 0.517796 -0.674609 1.354381 17 6 0 0.521437 0.676029 1.352846 18 6 0 1.478297 1.134152 0.298383 19 8 0 2.034144 -0.005282 -0.319811 20 1 0 -0.055730 -1.375938 1.961199 21 1 0 -0.048143 1.381831 1.958193 22 8 0 1.833495 -2.227635 -0.110541 23 8 0 1.845520 2.218597 -0.115600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343607 0.000000 3 C 2.425669 1.448082 0.000000 4 C 2.816545 2.425671 1.343614 0.000000 5 H 1.101883 2.135824 3.439410 3.917927 0.000000 6 H 2.139168 1.100141 2.186171 3.393806 2.498319 7 H 3.393803 2.186177 1.100142 2.139175 4.314110 8 H 3.917925 3.439423 2.135846 1.101885 5.018913 9 C 2.546576 2.898323 2.489279 1.482769 3.527350 10 H 3.288889 3.657146 3.180271 2.115244 4.198896 11 H 3.304355 3.715549 3.244415 2.131024 4.196735 12 C 1.482760 2.489289 2.898355 2.546590 2.191777 13 H 2.130979 3.243972 3.714821 3.303691 2.499922 14 H 2.115297 3.180815 3.658028 3.289619 2.515352 15 C 3.312689 3.889049 4.289329 4.164478 3.541347 16 C 2.935122 2.982753 3.292501 3.520956 3.354775 17 C 3.524507 3.293989 2.980342 2.931904 4.246942 18 C 4.169561 4.291219 3.886010 3.307885 4.895092 19 O 4.051415 4.571886 4.569207 4.045745 4.522584 20 H 2.865296 2.751383 3.399428 3.995531 3.055022 21 H 3.998094 3.400001 2.749371 2.864314 4.814768 22 O 3.701212 4.538152 5.197155 5.116554 3.585201 23 O 5.121754 5.198664 4.534827 3.696815 5.931268 6 7 8 9 10 6 H 0.000000 7 H 2.464670 0.000000 8 H 4.314131 2.498347 0.000000 9 C 3.997055 3.496514 2.191792 0.000000 10 H 4.724378 4.095200 2.515754 1.125919 0.000000 11 H 4.793328 4.170667 2.499565 1.126767 1.799701 12 C 3.496518 3.997094 3.527349 1.521899 2.167058 13 H 4.170289 4.792454 4.195952 2.171310 2.887946 14 H 4.095674 4.725439 4.199698 2.167025 2.252698 15 C 4.512775 5.092666 4.887628 3.695729 4.737418 16 C 3.446655 3.896946 4.241815 3.604636 4.727895 17 C 3.898917 3.442462 3.349255 3.308607 4.395448 18 C 5.095064 4.507585 3.532605 3.195651 4.163610 19 O 5.375348 5.371301 4.513369 3.464224 4.406330 20 H 2.872304 3.877236 4.811433 4.217934 5.307090 21 H 3.877416 2.867608 3.052319 3.689660 4.687637 22 O 5.078627 6.058892 5.923777 4.433407 5.372614 23 O 6.060450 5.072449 3.575864 3.594194 4.345182 11 12 13 14 15 11 H 0.000000 12 C 2.171270 0.000000 13 H 2.263555 1.126763 0.000000 14 H 2.887159 1.125916 1.799662 0.000000 15 C 3.337042 3.195713 2.450855 4.164092 0.000000 16 C 3.514173 3.308443 3.049223 4.395702 1.495757 17 C 3.050520 3.606986 3.516890 4.730153 2.304180 18 C 2.451590 3.699903 3.343316 4.741248 2.274441 19 O 2.709212 3.467127 2.714204 4.409170 1.410476 20 H 4.357721 3.687457 3.570020 4.686115 2.268539 21 H 3.574340 4.220673 4.360730 5.309737 3.379153 22 O 4.133541 3.592625 2.654474 4.344226 1.217483 23 O 2.658273 4.438869 4.141873 5.377735 3.405143 16 17 18 19 20 16 C 0.000000 17 C 1.350643 0.000000 18 C 2.304194 1.495777 0.000000 19 O 2.355893 2.355896 1.410474 0.000000 20 H 1.090423 2.216705 3.379164 3.383678 0.000000 21 H 2.216714 1.090424 2.268553 3.383681 2.757781 22 O 2.507779 3.506317 3.405142 2.241184 2.930301 23 O 3.506328 2.507797 1.217479 2.241187 4.566019 21 22 23 21 H 0.000000 22 O 4.566012 0.000000 23 O 2.930316 4.446251 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443205 0.7809246 0.6291359 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.9659232819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000278 0.000001 -0.000116 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.852445843061E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.84D-08 Max=7.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=2.22D-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 -0.002576203 -0.000046552 -0.001525879 2 6 -0.000683662 -0.000022621 -0.000484546 3 6 -0.000689321 0.000024916 -0.000489066 4 6 -0.002585418 0.000062006 -0.001532326 5 1 -0.000340932 0.000016872 -0.000203089 6 1 -0.000008183 0.000003012 -0.000012297 7 1 -0.000009361 -0.000003064 -0.000012984 8 1 -0.000342820 -0.000015013 -0.000204018 9 6 -0.001768996 0.000012386 -0.001080476 10 1 -0.000045386 0.000005421 -0.000130399 11 1 -0.000145726 -0.000015624 0.000027089 12 6 -0.001771571 -0.000002641 -0.001080537 13 1 -0.000145834 0.000016681 0.000025985 14 1 -0.000046773 -0.000005593 -0.000129966 15 6 0.001335045 -0.000005450 0.000802960 16 6 0.002906939 -0.000002774 0.002221050 17 6 0.002901841 -0.000010975 0.002217131 18 6 0.001330973 -0.000001815 0.000800953 19 8 0.000700289 -0.000002512 0.000127753 20 1 0.000304871 0.000002284 0.000238563 21 1 0.000303285 -0.000003605 0.000237515 22 8 0.000690788 0.000042525 0.000093467 23 8 0.000686154 -0.000047862 0.000093117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906939 RMS 0.000946074 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 = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003832931 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 5.83684 # 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 -1.780318 -1.404656 -0.343483 2 6 0 -2.382176 -0.715517 0.640236 3 6 0 -2.375499 0.732634 0.637392 4 6 0 -1.767550 1.412324 -0.349161 5 1 0 -1.753468 -2.506191 -0.339199 6 1 0 -2.884164 -1.219692 1.479352 7 1 0 -2.872577 1.244715 1.474643 8 1 0 -1.730541 2.513576 -0.349238 9 6 0 -1.134792 0.759516 -1.520431 10 1 0 -1.665520 1.125589 -2.443312 11 1 0 -0.072179 1.125029 -1.605594 12 6 0 -1.141107 -0.762354 -1.517046 13 1 0 -0.081508 -1.137098 -1.599554 14 1 0 -1.673963 -1.128074 -2.438836 15 6 0 1.478664 -1.140270 0.304843 16 6 0 0.532070 -0.674548 1.365329 17 6 0 0.535687 0.675902 1.363777 18 6 0 1.484794 1.134107 0.302236 19 8 0 2.036720 -0.005291 -0.319444 20 1 0 -0.038100 -1.375882 1.975299 21 1 0 -0.030596 1.381692 1.972226 22 8 0 1.836094 -2.227546 -0.110191 23 8 0 1.848102 2.218488 -0.115251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343447 0.000000 3 C 2.425771 1.448169 0.000000 4 C 2.817015 2.425774 1.343454 0.000000 5 H 1.101870 2.135668 3.439570 3.918553 0.000000 6 H 2.139022 1.100136 2.186141 3.393787 2.498135 7 H 3.393785 2.186146 1.100137 2.139027 4.314130 8 H 3.918552 3.439582 2.135687 1.101873 5.019829 9 C 2.546675 2.898305 2.489232 1.482705 3.527451 10 H 3.290076 3.662176 3.185785 2.116151 4.198196 11 H 3.303024 3.710451 3.238864 2.129658 4.197171 12 C 1.482697 2.489238 2.898330 2.546686 2.191638 13 H 2.129614 3.238435 3.709747 3.302390 2.501671 14 H 2.116202 3.186291 3.662999 3.290763 2.512768 15 C 3.333345 3.898588 4.298014 4.181072 3.567522 16 C 2.966519 3.003376 3.311194 3.547220 3.388807 17 C 3.550681 3.312625 3.000976 2.963339 4.273882 18 C 4.186075 4.299862 3.895558 3.328584 4.914219 19 O 4.065535 4.577341 4.574685 4.059924 4.540971 20 H 2.900500 2.777259 3.420419 4.020971 3.094671 21 H 4.023403 3.420879 2.775180 2.899446 4.840104 22 O 3.716182 4.543476 5.201832 5.127574 3.607637 23 O 5.132708 5.203306 4.540158 3.711813 5.945086 6 7 8 9 10 6 H 0.000000 7 H 2.464438 0.000000 8 H 4.314147 2.498158 0.000000 9 C 3.997031 3.496538 2.191651 0.000000 10 H 4.729981 4.101408 2.513142 1.125784 0.000000 11 H 4.787678 4.164662 2.501331 1.126942 1.800141 12 C 3.496541 3.997063 3.527453 1.521887 2.167327 13 H 4.164296 4.786834 4.196430 2.170902 2.888040 14 H 4.101850 4.730974 4.198956 2.167295 2.253682 15 C 4.518854 5.098027 4.906873 3.710925 4.751038 16 C 3.461334 3.909877 4.268873 3.628027 4.751383 17 C 3.911778 3.457181 3.383379 3.334088 4.420572 18 C 5.100369 4.513696 3.558895 3.213202 4.178826 19 O 5.378246 5.374240 4.531868 3.476462 4.415459 20 H 2.893171 3.892614 4.836911 4.240612 5.331977 21 H 3.892682 2.888461 3.091952 3.715509 4.715458 22 O 5.081658 6.061342 5.937698 4.442689 5.380359 23 O 6.062852 5.075510 3.598404 3.605660 4.354289 11 12 13 14 15 11 H 0.000000 12 C 2.170867 0.000000 13 H 2.262155 1.126939 0.000000 14 H 2.887296 1.125781 1.800108 0.000000 15 C 3.344617 3.213301 2.461884 4.179352 0.000000 16 C 3.525618 3.333964 3.062836 4.420853 1.495850 17 C 3.064046 3.630338 3.528346 4.753603 2.304132 18 C 2.462532 3.715065 3.350893 4.754859 2.274386 19 O 2.716479 3.479365 2.721499 4.418329 1.410439 20 H 4.367896 3.713423 3.583082 4.714026 2.268592 21 H 3.587255 4.243252 4.370871 5.334515 3.379101 22 O 4.137330 3.604130 2.661668 4.353381 1.217448 23 O 2.665380 4.448125 4.145662 5.385486 3.405028 16 17 18 19 20 16 C 0.000000 17 C 1.350455 0.000000 18 C 2.304145 1.495869 0.000000 19 O 2.355916 2.355919 1.410438 0.000000 20 H 1.090425 2.216531 3.379111 3.383673 0.000000 21 H 2.216538 1.090425 2.268606 3.383677 2.757586 22 O 2.507876 3.506230 3.405028 2.241084 2.930393 23 O 3.506240 2.507893 1.217445 2.241086 4.565923 21 22 23 21 H 0.000000 22 O 4.565916 0.000000 23 O 2.930409 4.446054 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415541 0.7751810 0.6262302 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.3844594385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000274 0.000001 -0.000106 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.858590216683E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.71D-08 Max=8.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.19D-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 -0.002335821 -0.000030650 -0.001373091 2 6 -0.000743298 -0.000016870 -0.000507669 3 6 -0.000748344 0.000019794 -0.000511574 4 6 -0.002344692 0.000044549 -0.001378999 5 1 -0.000300543 0.000015273 -0.000177250 6 1 -0.000020366 0.000002601 -0.000018674 7 1 -0.000021363 -0.000002572 -0.000019246 8 1 -0.000302276 -0.000013658 -0.000178106 9 6 -0.001665643 0.000010806 -0.001003596 10 1 -0.000053102 0.000004955 -0.000117198 11 1 -0.000138200 -0.000013333 0.000015094 12 6 -0.001666902 -0.000001626 -0.001003254 13 1 -0.000138185 0.000014414 0.000014228 14 1 -0.000054129 -0.000005105 -0.000116791 15 6 0.001243593 -0.000004123 0.000736411 16 6 0.002752867 -0.000005284 0.002073744 17 6 0.002748572 -0.000007772 0.002070546 18 6 0.001240048 -0.000002695 0.000734744 19 8 0.000629761 -0.000002329 0.000094857 20 1 0.000298032 0.000002653 0.000228132 21 1 0.000296687 -0.000003924 0.000227324 22 8 0.000663771 0.000039472 0.000105368 23 8 0.000659535 -0.000044575 0.000105000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752867 RMS 0.000882490 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 = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003541114 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 6.10226 # 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 -1.792330 -1.404795 -0.350639 2 6 0 -2.386410 -0.715541 0.637532 3 6 0 -2.379759 0.732677 0.634670 4 6 0 -1.779610 1.412534 -0.356347 5 1 0 -1.771576 -2.506455 -0.349962 6 1 0 -2.886002 -1.219583 1.478148 7 1 0 -2.874472 1.244610 1.473401 8 1 0 -1.748745 2.513953 -0.360058 9 6 0 -1.143553 0.759536 -1.525645 10 1 0 -1.669472 1.126043 -2.450952 11 1 0 -0.080089 1.124417 -1.604839 12 6 0 -1.149872 -0.762326 -1.522258 13 1 0 -0.089424 -1.136419 -1.598844 14 1 0 -1.677967 -1.128533 -2.446440 15 6 0 1.485179 -1.140259 0.308635 16 6 0 0.546574 -0.674498 1.376305 17 6 0 0.550170 0.675784 1.374738 18 6 0 1.491291 1.134060 0.306020 19 8 0 2.039185 -0.005300 -0.319201 20 1 0 -0.019695 -1.375871 1.989851 21 1 0 -0.012266 1.381594 1.986721 22 8 0 1.838758 -2.227461 -0.109779 23 8 0 1.850750 2.218383 -0.114841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343310 0.000000 3 C 2.425838 1.448236 0.000000 4 C 2.817363 2.425841 1.343316 0.000000 5 H 1.101856 2.135541 3.439674 3.919002 0.000000 6 H 2.138897 1.100130 2.186105 3.393746 2.497993 7 H 3.393744 2.186110 1.100131 2.138902 4.314107 8 H 3.919002 3.439686 2.135559 1.101859 5.020471 9 C 2.546739 2.898255 2.489154 1.482644 3.527512 10 H 3.291133 3.666629 3.190660 2.116974 4.197574 11 H 3.301773 3.705778 3.233781 2.128406 4.197509 12 C 1.482637 2.489158 2.898274 2.546749 2.191525 13 H 2.128364 3.233366 3.705096 3.301164 2.503266 14 H 2.117022 3.191134 3.667404 3.291783 2.510509 15 C 3.353608 3.908677 4.307195 4.197356 3.592589 16 C 2.997690 3.024875 3.330705 3.573363 3.421971 17 C 3.576736 3.332081 3.022486 2.994550 4.300202 18 C 4.202280 4.309001 3.905656 3.348891 4.932541 19 O 4.079226 4.583195 4.580562 4.073675 4.558358 20 H 2.936148 2.804664 3.442730 4.046869 3.134013 21 H 4.049178 3.443087 2.802528 2.935035 4.865407 22 O 3.730898 4.549332 5.206968 5.138380 3.629055 23 O 5.143447 5.208407 4.546020 3.726558 5.958240 6 7 8 9 10 6 H 0.000000 7 H 2.464225 0.000000 8 H 4.314122 2.498013 0.000000 9 C 3.996975 3.496521 2.191536 0.000000 10 H 4.734949 4.106901 2.510860 1.125661 0.000000 11 H 4.782498 4.159156 2.502938 1.127105 1.800569 12 C 3.496523 3.997000 3.527515 1.521878 2.167578 13 H 4.158803 4.781682 4.196803 2.170527 2.888144 14 H 4.107314 4.735883 4.198298 2.167548 2.254597 15 C 4.525625 5.104002 4.925310 3.726128 4.764795 16 C 3.477078 3.923769 4.295309 3.651616 4.775009 17 C 3.925607 3.472963 3.416635 3.359752 4.445835 18 C 5.106292 4.520496 3.584076 3.230738 4.194209 19 O 5.381674 5.377707 4.549365 3.488596 4.424753 20 H 2.915816 3.909398 4.862347 4.264004 5.357432 21 H 3.909364 2.911097 3.131289 3.742123 4.743900 22 O 5.085341 6.064345 5.950952 4.452079 5.388392 23 O 6.065809 5.079219 3.619925 3.617244 4.363781 11 12 13 14 15 11 H 0.000000 12 C 2.170496 0.000000 13 H 2.260864 1.127102 0.000000 14 H 2.887437 1.125658 1.800541 0.000000 15 C 3.352641 3.230866 2.473432 4.194767 0.000000 16 C 3.537799 3.359659 3.077235 4.446135 1.495938 17 C 3.078372 3.653886 3.540529 4.777191 2.304089 18 C 2.474007 3.730231 3.358905 4.768601 2.274328 19 O 2.724050 3.491492 2.729083 4.427642 1.410401 20 H 4.379142 3.740140 3.597351 4.742544 2.268623 21 H 3.601394 4.266552 4.382079 5.359871 3.379061 22 O 4.141530 3.615747 2.669377 4.362910 1.217415 23 O 2.673012 4.457485 4.149848 5.393518 3.404915 16 17 18 19 20 16 C 0.000000 17 C 1.350288 0.000000 18 C 2.304101 1.495955 0.000000 19 O 2.355940 2.355943 1.410401 0.000000 20 H 1.090424 2.216393 3.379071 3.383663 0.000000 21 H 2.216399 1.090424 2.268636 3.383667 2.757476 22 O 2.507963 3.506149 3.404915 2.240988 2.930445 23 O 3.506159 2.507980 1.217412 2.240990 4.565847 21 22 23 21 H 0.000000 22 O 4.565838 0.000000 23 O 2.930462 4.445863 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388707 0.7694338 0.6232803 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8026443762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000268 0.000001 -0.000097 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.864322634056E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.16D-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 -0.002117607 -0.000019311 -0.001235863 2 6 -0.000798890 -0.000011744 -0.000526400 3 6 -0.000803490 0.000015237 -0.000529818 4 6 -0.002126127 0.000031819 -0.001241288 5 1 -0.000264373 0.000013244 -0.000154448 6 1 -0.000032084 0.000002222 -0.000024406 7 1 -0.000032947 -0.000002115 -0.000024895 8 1 -0.000265968 -0.000011841 -0.000155238 9 6 -0.001558484 0.000009391 -0.000926838 10 1 -0.000058079 0.000004428 -0.000105234 11 1 -0.000130065 -0.000011261 0.000005649 12 6 -0.001558713 -0.000000772 -0.000926187 13 1 -0.000129959 0.000012345 0.000004982 14 1 -0.000058813 -0.000004555 -0.000104852 15 6 0.001159139 -0.000002874 0.000676016 16 6 0.002614193 -0.000007369 0.001941798 17 6 0.002610625 -0.000005054 0.001939237 18 6 0.001156072 -0.000003536 0.000674661 19 8 0.000554154 -0.000002153 0.000056974 20 1 0.000290876 0.000003248 0.000217424 21 1 0.000289755 -0.000004476 0.000216824 22 8 0.000632341 0.000036324 0.000111134 23 8 0.000628444 -0.000041198 0.000110769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614193 RMS 0.000824582 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 = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.003291019 at pt 71 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 6.36767 # 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 -1.803988 -1.404887 -0.357517 2 6 0 -2.391232 -0.715555 0.634519 3 6 0 -2.384607 0.732712 0.631639 4 6 0 -1.791317 1.412693 -0.363256 5 1 0 -1.788615 -2.506616 -0.359989 6 1 0 -2.888725 -1.219480 1.476440 7 1 0 -2.877249 1.244517 1.471658 8 1 0 -1.765880 2.514220 -0.370142 9 6 0 -1.152295 0.759556 -1.530785 10 1 0 -1.673895 1.126458 -2.458242 11 1 0 -0.088090 1.123865 -1.604583 12 6 0 -1.158612 -0.762298 -1.527394 13 1 0 -0.097424 -1.135795 -1.598625 14 1 0 -1.682429 -1.128952 -2.453696 15 6 0 1.491682 -1.140247 0.312353 16 6 0 0.561322 -0.674458 1.387316 17 6 0 0.564899 0.675675 1.385737 18 6 0 1.497778 1.134012 0.309731 19 8 0 2.041491 -0.005309 -0.319117 20 1 0 -0.000553 -1.375900 2.004806 21 1 0 0.006812 1.381533 2.001627 22 8 0 1.841463 -2.227382 -0.109325 23 8 0 1.853438 2.218282 -0.114389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343193 0.000000 3 C 2.425876 1.448285 0.000000 4 C 2.817614 2.425879 1.343199 0.000000 5 H 1.101840 2.135438 3.439735 3.919311 0.000000 6 H 2.138791 1.100123 2.186064 3.393688 2.497886 7 H 3.393687 2.186069 1.100124 2.138794 4.314053 8 H 3.919313 3.439747 2.135453 1.101843 5.020898 9 C 2.546777 2.898182 2.489055 1.482586 3.527541 10 H 3.292063 3.670525 3.194920 2.117708 4.197029 11 H 3.300616 3.701555 3.229192 2.127274 4.197761 12 C 1.482580 2.489057 2.898196 2.546786 2.191434 13 H 2.127234 3.228791 3.700892 3.300030 2.504696 14 H 2.117754 3.195367 3.671258 3.292682 2.508554 15 C 3.373456 3.919334 4.316890 4.213316 3.616539 16 C 3.028640 3.047288 3.351071 3.599390 3.454285 17 C 3.602678 3.352395 3.044914 3.025545 4.325917 18 C 4.218161 4.318655 3.916322 3.368786 4.950058 19 O 4.092432 4.589434 4.586825 4.086942 4.574704 20 H 2.972169 2.833564 3.466345 4.073180 3.173002 21 H 4.075376 3.466608 2.831382 2.971011 4.890653 22 O 3.745319 4.555725 5.212567 5.148952 3.649420 23 O 5.153953 5.213971 4.552418 3.741009 5.970723 6 7 8 9 10 6 H 0.000000 7 H 2.464028 0.000000 8 H 4.314066 2.497902 0.000000 9 C 3.996896 3.496473 2.191444 0.000000 10 H 4.739300 4.111705 2.508886 1.125549 0.000000 11 H 4.777816 4.154182 2.504378 1.127253 1.800977 12 C 3.496473 3.996916 3.527546 1.521871 2.167809 13 H 4.153841 4.777024 4.197086 2.170186 2.888250 14 H 4.112094 4.740185 4.197721 2.167779 2.255430 15 C 4.533139 5.110641 4.942938 3.741259 4.778601 16 C 3.493969 3.938699 4.321134 3.675350 4.798731 17 C 3.940477 3.489892 3.449042 3.385541 4.471194 18 C 5.112880 4.528040 3.608138 3.248169 4.209661 19 O 5.385654 5.381724 4.565819 3.500489 4.434056 20 H 2.940269 3.927622 4.887718 4.288016 5.383369 21 H 3.927496 2.935549 3.170285 3.769392 4.772869 22 O 5.089715 6.067935 5.963534 4.461494 5.396610 23 O 6.069354 5.083618 3.640392 3.628842 4.373535 11 12 13 14 15 11 H 0.000000 12 C 2.170158 0.000000 13 H 2.259687 1.127251 0.000000 14 H 2.887575 1.125546 1.800954 0.000000 15 C 3.361031 3.248318 2.485380 4.210242 0.000000 16 C 3.550657 3.385473 3.092350 4.471505 1.496020 17 C 3.093426 3.677579 3.553380 4.800875 2.304051 18 C 2.485896 3.745321 3.367272 4.782390 2.274269 19 O 2.731771 3.503373 2.736804 4.436956 1.410364 20 H 4.391375 3.767498 3.612721 4.771575 2.268633 21 H 3.616649 4.290479 4.394271 5.385719 3.379032 22 O 4.146062 3.627374 2.677472 4.372692 1.217383 23 O 2.681037 4.466866 4.154354 5.401730 3.404805 16 17 18 19 20 16 C 0.000000 17 C 1.350138 0.000000 18 C 2.304062 1.496036 0.000000 19 O 2.355966 2.355969 1.410365 0.000000 20 H 1.090420 2.216289 3.379042 3.383649 0.000000 21 H 2.216294 1.090421 2.268646 3.383653 2.757444 22 O 2.508041 3.506075 3.404805 2.240899 2.930460 23 O 3.506085 2.508057 1.217380 2.240901 4.565787 21 22 23 21 H 0.000000 22 O 4.565778 0.000000 23 O 2.930479 4.445683 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362707 0.7636986 0.6202942 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2218501530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000261 0.000001 -0.000088 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.869682183845E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=3.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.13D-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 -0.001920960 -0.000011495 -0.001113356 2 6 -0.000849275 -0.000007294 -0.000540996 3 6 -0.000853555 0.000011281 -0.000544028 4 6 -0.001929129 0.000022768 -0.001118349 5 1 -0.000232287 0.000011049 -0.000134504 6 1 -0.000043115 0.000001878 -0.000029498 7 1 -0.000043881 -0.000001697 -0.000029924 8 1 -0.000233758 -0.000009830 -0.000135235 9 6 -0.001449802 0.000008154 -0.000851302 10 1 -0.000060663 0.000003867 -0.000094428 11 1 -0.000121586 -0.000009417 -0.000001448 12 6 -0.001449242 -0.000000087 -0.000850426 13 1 -0.000121413 0.000010489 -0.000001949 14 1 -0.000061160 -0.000003975 -0.000094070 15 6 0.001081203 -0.000001707 0.000621289 16 6 0.002489426 -0.000009117 0.001823384 17 6 0.002486522 -0.000002723 0.001821398 18 6 0.001078574 -0.000004327 0.000620217 19 8 0.000476038 -0.000001978 0.000016950 20 1 0.000283589 0.000004022 0.000206695 21 1 0.000282671 -0.000005213 0.000206270 22 8 0.000597699 0.000033314 0.000111832 23 8 0.000594106 -0.000037961 0.000111479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489426 RMS 0.000772092 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 = 0.000000055 at pt 68 Maximum DWI gradient std dev = 0.003122765 at pt 71 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 6.63308 # 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 -1.815286 -1.404941 -0.364117 2 6 0 -2.396655 -0.715558 0.631202 3 6 0 -2.390057 0.732741 0.628305 4 6 0 -1.802664 1.412813 -0.369886 5 1 0 -1.804598 -2.506700 -0.369302 6 1 0 -2.892381 -1.219382 1.474217 7 1 0 -2.880956 1.244435 1.469403 8 1 0 -1.781959 2.514402 -0.379511 9 6 0 -1.160947 0.759577 -1.535812 10 1 0 -1.678672 1.126829 -2.465181 11 1 0 -0.096101 1.123373 -1.604743 12 6 0 -1.167259 -0.762271 -1.532415 13 1 0 -0.105427 -1.135227 -1.598814 14 1 0 -1.687233 -1.129327 -2.460602 15 6 0 1.498163 -1.140235 0.315993 16 6 0 0.576319 -0.674426 1.398367 17 6 0 0.579880 0.675572 1.396777 18 6 0 1.504244 1.133964 0.313366 19 8 0 2.043592 -0.005318 -0.319221 20 1 0 0.019288 -1.375963 2.020112 21 1 0 0.026598 1.381505 2.016894 22 8 0 1.844181 -2.227309 -0.108848 23 8 0 1.856141 2.218188 -0.113913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343093 0.000000 3 C 2.425892 1.448318 0.000000 4 C 2.817788 2.425895 1.343098 0.000000 5 H 1.101823 2.135353 3.439762 3.919513 0.000000 6 H 2.138700 1.100116 2.186019 3.393618 2.497804 7 H 3.393618 2.186024 1.100117 2.138703 4.313977 8 H 3.919515 3.439773 2.135367 1.101826 5.021164 9 C 2.546795 2.898094 2.488942 1.482532 3.527548 10 H 3.292869 3.673891 3.198598 2.118354 4.196557 11 H 3.299564 3.697792 3.225109 2.126265 4.197941 12 C 1.482526 2.488943 2.898104 2.546803 2.191361 13 H 2.126227 3.224721 3.697148 3.298998 2.505957 14 H 2.118398 3.199021 3.674589 3.293462 2.506884 15 C 3.392870 3.930562 4.327105 4.228941 3.639380 16 C 3.059375 3.070637 3.372314 3.625306 3.485778 17 C 3.628512 3.373590 3.068280 3.056327 4.351049 18 C 4.233710 4.328830 3.927562 3.388248 4.966780 19 O 4.105107 4.596036 4.593450 4.099677 4.589987 20 H 3.008496 2.863911 3.491233 4.099862 3.211608 21 H 4.101954 3.491414 2.861694 3.007307 4.915826 22 O 3.759408 4.562648 5.218627 5.159274 3.668717 23 O 5.164208 5.219995 4.559346 3.755130 5.982541 6 7 8 9 10 6 H 0.000000 7 H 2.463847 0.000000 8 H 4.313987 2.497818 0.000000 9 C 3.996800 3.496403 2.191369 0.000000 10 H 4.743063 4.115856 2.507199 1.125451 0.000000 11 H 4.773644 4.149752 2.505648 1.127385 1.801359 12 C 3.496403 3.996816 3.527553 1.521865 2.168016 13 H 4.149423 4.772872 4.197291 2.169879 2.888354 14 H 4.116223 4.743907 4.197222 2.167987 2.256176 15 C 4.541434 5.117977 4.959768 3.756239 4.792367 16 C 3.512066 3.954721 4.346372 3.699171 4.822500 17 C 3.956443 3.508028 3.480629 3.411395 4.496600 18 C 5.120168 4.536364 3.631090 3.265405 4.225083 19 O 5.390195 5.386301 4.581208 3.512013 4.443214 20 H 2.966535 3.947300 4.913006 4.312549 5.409703 21 H 3.947093 2.961824 3.208908 3.797207 4.802270 22 O 5.094804 6.072133 5.975448 4.470851 5.404909 23 O 6.073508 5.088730 3.659789 3.640352 4.383426 11 12 13 14 15 11 H 0.000000 12 C 2.169854 0.000000 13 H 2.258627 1.127383 0.000000 14 H 2.887707 1.125448 1.801339 0.000000 15 C 3.369692 3.265570 2.497601 4.225677 0.000000 16 C 3.564113 3.411344 3.108088 4.496915 1.496098 17 C 3.109116 3.701359 3.566820 4.824607 2.304017 18 C 2.498071 3.760259 3.375900 4.796134 2.274208 19 O 2.739489 3.514881 2.744510 4.446117 1.410328 20 H 4.404494 3.795387 3.629068 4.801025 2.268626 21 H 3.632897 4.314936 4.407348 5.411974 3.379015 22 O 4.150840 3.638908 2.685817 4.382601 1.217353 23 O 2.689320 4.476185 4.159095 5.410018 3.404698 16 17 18 19 20 16 C 0.000000 17 C 1.350004 0.000000 18 C 2.304028 1.496112 0.000000 19 O 2.355994 2.355996 1.410329 0.000000 20 H 1.090415 2.216215 3.379025 3.383631 0.000000 21 H 2.216218 1.090416 2.268639 3.383635 2.757480 22 O 2.508110 3.506007 3.404699 2.240818 2.930443 23 O 3.506017 2.508126 1.217350 2.240819 4.565744 21 22 23 21 H 0.000000 22 O 4.565734 0.000000 23 O 2.930462 4.445516 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337547 0.7579911 0.6172806 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6435456010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000251 0.000001 -0.000078 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874705808343E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.15D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.61D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.11D-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 -0.001745126 -0.000006299 -0.001004648 2 6 -0.000893461 -0.000003562 -0.000551779 3 6 -0.000897514 0.000007964 -0.000554501 4 6 -0.001752950 0.000016480 -0.001009255 5 1 -0.000204113 0.000008900 -0.000117221 6 1 -0.000053263 0.000001571 -0.000033969 7 1 -0.000053959 -0.000001323 -0.000034348 8 1 -0.000205474 -0.000007839 -0.000117898 9 6 -0.001341649 0.000007098 -0.000777984 10 1 -0.000061198 0.000003297 -0.000084710 11 1 -0.000112991 -0.000007808 -0.000006422 12 6 -0.001340497 0.000000429 -0.000776949 13 1 -0.000112770 0.000008854 -0.000006793 14 1 -0.000061512 -0.000003393 -0.000084374 15 6 0.001009385 -0.000000621 0.000571829 16 6 0.002377169 -0.000010596 0.001716879 17 6 0.002374874 -0.000000703 0.001715407 18 6 0.001007164 -0.000005062 0.000571017 19 8 0.000397622 -0.000001804 -0.000022911 20 1 0.000276302 0.000004925 0.000196130 21 1 0.000275568 -0.000006086 0.000195851 22 8 0.000560850 0.000030591 0.000108491 23 8 0.000557541 -0.000035013 0.000108158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377169 RMS 0.000724739 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 = 0.000000051 at pt 68 Maximum DWI gradient std dev = 0.003071746 at pt 71 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 6.89849 # 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 -1.826225 -1.404968 -0.370444 2 6 0 -2.402681 -0.715553 0.627592 3 6 0 -2.396109 0.732766 0.624678 4 6 0 -1.813653 1.412902 -0.376242 5 1 0 -1.819558 -2.506728 -0.377937 6 1 0 -2.896993 -1.219288 1.471479 7 1 0 -2.885620 1.244362 1.466635 8 1 0 -1.797017 2.514521 -0.388200 9 6 0 -1.169446 0.759598 -1.540690 10 1 0 -1.683679 1.127154 -2.471771 11 1 0 -0.104046 1.122941 -1.605224 12 6 0 -1.175749 -0.762245 -1.537286 13 1 0 -0.113358 -1.134716 -1.599317 14 1 0 -1.692256 -1.129657 -2.467161 15 6 0 1.504610 -1.140223 0.319552 16 6 0 0.591566 -0.674401 1.409456 17 6 0 0.595114 0.675476 1.407859 18 6 0 1.510677 1.133916 0.316922 19 8 0 2.045450 -0.005327 -0.319533 20 1 0 0.039783 -1.376057 2.035720 21 1 0 0.047047 1.381504 2.032472 22 8 0 1.846887 -2.227243 -0.108365 23 8 0 1.858831 2.218100 -0.113432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343007 0.000000 3 C 2.425890 1.448338 0.000000 4 C 2.817904 2.425893 1.343011 0.000000 5 H 1.101806 2.135282 3.439764 3.919635 0.000000 6 H 2.138622 1.100109 2.185972 3.393542 2.497741 7 H 3.393542 2.185976 1.100110 2.138624 4.313886 8 H 3.919638 3.439774 2.135295 1.101810 5.021311 9 C 2.546797 2.897996 2.488823 1.482481 3.527538 10 H 3.293560 3.676763 3.201733 2.118912 4.196153 11 H 3.298621 3.694488 3.221529 2.125377 4.198060 12 C 1.482476 2.488823 2.898004 2.546804 2.191302 13 H 2.125342 3.221152 3.693859 3.298072 2.507051 14 H 2.118954 3.202137 3.677431 3.294129 2.505472 15 C 3.411839 3.942354 4.337834 4.244225 3.661137 16 C 3.089900 3.094919 3.394437 3.651114 3.516493 17 C 3.654242 3.395667 3.092583 3.086903 4.375629 18 C 4.248919 4.339519 3.939367 3.407269 4.982729 19 O 4.117214 4.602971 4.600409 4.111845 4.604206 20 H 3.045068 2.895638 3.517348 4.126872 3.249816 21 H 4.128871 3.517457 2.893399 3.043861 4.940915 22 O 3.773138 4.570084 5.225134 5.169330 3.686950 23 O 5.174197 5.226464 4.566787 3.768893 5.993707 6 7 8 9 10 6 H 0.000000 7 H 2.463682 0.000000 8 H 4.313895 2.497753 0.000000 9 C 3.996695 3.496319 2.191309 0.000000 10 H 4.746277 4.119398 2.505774 1.125365 0.000000 11 H 4.769978 4.145866 2.506749 1.127501 1.801710 12 C 3.496319 3.996708 3.527544 1.521859 2.168198 13 H 4.145548 4.769225 4.197433 2.169604 2.888449 14 H 4.119747 4.747087 4.196795 2.168170 2.256832 15 C 4.550527 5.126028 4.975822 3.770994 4.806004 16 C 3.531402 3.971869 4.371055 3.723020 4.846263 17 C 3.973536 3.527406 3.511439 3.437250 4.521995 18 C 5.128170 4.545488 3.652958 3.282361 4.240373 19 O 5.395292 5.391435 4.595531 3.523051 4.452083 20 H 2.994595 3.968429 4.938199 4.337506 5.436346 21 H 3.968149 2.989902 3.247145 3.825455 4.832009 22 O 5.100616 6.076947 5.986708 4.480071 5.413184 23 O 6.078277 5.094565 3.678123 3.651679 4.393325 11 12 13 14 15 11 H 0.000000 12 C 2.169582 0.000000 13 H 2.257684 1.127500 0.000000 14 H 2.887827 1.125362 1.801693 0.000000 15 C 3.378528 3.282536 2.509963 4.240971 0.000000 16 C 3.578073 3.437209 3.124344 4.522307 1.496171 17 C 3.125335 3.725168 3.580759 4.848334 2.303987 18 C 2.510397 3.774969 3.384694 4.809746 2.274148 19 O 2.747057 3.525900 2.752058 4.454983 1.410294 20 H 4.418387 3.823696 3.646257 4.830798 2.268604 21 H 3.650002 4.339823 4.421197 5.438548 3.379007 22 O 4.155774 3.650255 2.694275 4.392511 1.217324 23 O 2.697723 4.485365 4.163985 5.418279 3.404598 16 17 18 19 20 16 C 0.000000 17 C 1.349882 0.000000 18 C 2.303997 1.496184 0.000000 19 O 2.356023 2.356025 1.410295 0.000000 20 H 1.090409 2.216165 3.379017 3.383610 0.000000 21 H 2.216167 1.090410 2.268617 3.383614 2.757572 22 O 2.508172 3.505945 3.404599 2.240743 2.930400 23 O 3.505954 2.508187 1.217322 2.240744 4.565715 21 22 23 21 H 0.000000 22 O 4.565705 0.000000 23 O 2.930419 4.445362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313231 0.7523267 0.6142487 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.0692453164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000240 0.000001 -0.000068 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.879427980590E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.27D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589078 -0.000002967 -0.000908710 2 6 -0.000930696 -0.000000571 -0.000559103 3 6 -0.000934585 0.000005309 -0.000561569 4 6 -0.001596583 0.000012184 -0.000912977 5 1 -0.000179613 0.000006947 -0.000102362 6 1 -0.000062339 0.000001306 -0.000037837 7 1 -0.000062990 -0.000001001 -0.000038183 8 1 -0.000180885 -0.000006019 -0.000102995 9 6 -0.001235798 0.000006209 -0.000707717 10 1 -0.000060029 0.000002742 -0.000076018 11 1 -0.000104468 -0.000006428 -0.000009524 12 6 -0.001234227 0.000000790 -0.000706588 13 1 -0.000104214 0.000007439 -0.000009787 14 1 -0.000060197 -0.000002827 -0.000075705 15 6 0.000943280 0.000000386 0.000527213 16 6 0.002276026 -0.000011844 0.001620773 17 6 0.002274286 0.000001049 0.001619747 18 6 0.000941449 -0.000005737 0.000526646 19 8 0.000320783 -0.000001632 -0.000060773 20 1 0.000269100 0.000005901 0.000185852 21 1 0.000268533 -0.000007038 0.000185692 22 8 0.000522640 0.000028234 0.000102114 23 8 0.000519604 -0.000032431 0.000101809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276026 RMS 0.000682179 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.003152436 at pt 71 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 7.16391 # 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 -1.836813 -1.404974 -0.376506 2 6 0 -2.409295 -0.715541 0.623702 3 6 0 -2.402750 0.732788 0.620772 4 6 0 -1.824293 1.412969 -0.382333 5 1 0 -1.833550 -2.506718 -0.385938 6 1 0 -2.902565 -1.219199 1.468236 7 1 0 -2.891243 1.244300 1.463362 8 1 0 -1.811106 2.514595 -0.396254 9 6 0 -1.177731 0.759619 -1.545388 10 1 0 -1.688793 1.127435 -2.478022 11 1 0 -0.111856 1.122565 -1.605926 12 6 0 -1.184021 -0.762219 -1.541977 13 1 0 -0.121150 -1.134261 -1.600037 14 1 0 -1.697378 -1.129943 -2.473383 15 6 0 1.511010 -1.140212 0.323029 16 6 0 0.607061 -0.674382 1.420578 17 6 0 0.610597 0.675385 1.418976 18 6 0 1.517066 1.133868 0.320395 19 8 0 2.047033 -0.005336 -0.320065 20 1 0 0.060884 -1.376173 2.051577 21 1 0 0.068113 1.381525 2.048307 22 8 0 1.849554 -2.227184 -0.107892 23 8 0 1.861484 2.218020 -0.112961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342933 0.000000 3 C 2.425876 1.448347 0.000000 4 C 2.817977 2.425879 1.342937 0.000000 5 H 1.101790 2.135221 3.439746 3.919700 0.000000 6 H 2.138554 1.100102 2.185924 3.393462 2.497691 7 H 3.393462 2.185928 1.100103 2.138556 4.313787 8 H 3.919703 3.439756 2.135233 1.101793 5.021374 9 C 2.546789 2.897895 2.488703 1.482433 3.527517 10 H 3.294142 3.679181 3.204373 2.119388 4.195812 11 H 3.297788 3.691626 3.218433 2.124607 4.198131 12 C 1.482428 2.488702 2.897901 2.546795 2.191253 13 H 2.124574 3.218066 3.691011 3.297253 2.507985 14 H 2.119429 3.204760 3.679825 3.294693 2.504292 15 C 3.430360 3.954686 4.349057 4.259168 3.681855 16 C 3.120223 3.120113 3.417423 3.676820 3.546482 17 C 3.679873 3.418609 3.117802 3.117280 4.399699 18 C 4.263788 4.350703 3.951714 3.425843 4.997939 19 O 4.128733 4.610201 4.607665 4.123425 4.617378 20 H 3.081829 2.928659 3.544631 4.154169 3.287627 21 H 4.156084 3.544678 2.926411 3.080617 4.965914 22 O 3.786487 4.578001 5.232062 5.179110 3.704147 23 O 5.183912 5.233355 4.574710 3.782277 6.004244 6 7 8 9 10 6 H 0.000000 7 H 2.463529 0.000000 8 H 4.313795 2.497702 0.000000 9 C 3.996586 3.496229 2.191259 0.000000 10 H 4.748988 4.122384 2.504583 1.125291 0.000000 11 H 4.766801 4.142504 2.507689 1.127601 1.802028 12 C 3.496228 3.996597 3.527524 1.521854 2.168355 13 H 4.142196 4.766065 4.197522 2.169361 2.888534 14 H 4.122718 4.749769 4.196434 2.168329 2.257398 15 C 4.560415 5.134792 4.991136 3.785454 4.819424 16 C 3.551981 3.990150 4.395223 3.746838 4.869966 17 C 3.991765 3.548030 3.541525 3.463043 4.547323 18 C 5.136886 4.555409 3.673788 3.298960 4.255433 19 O 5.400927 5.397108 4.608806 3.533508 4.460532 20 H 3.024394 3.990980 4.963295 4.362788 5.463212 21 H 3.990636 3.019732 3.284995 3.854029 4.861989 22 O 5.107138 6.082368 5.997337 4.489080 5.421336 23 O 6.083652 5.101111 3.695420 3.662732 4.403108 11 12 13 14 15 11 H 0.000000 12 C 2.169341 0.000000 13 H 2.256853 1.127600 0.000000 14 H 2.887932 1.125288 1.802012 0.000000 15 C 3.387436 3.299139 2.522333 4.256029 0.000000 16 C 3.592435 3.463007 3.141002 4.547626 1.496241 17 C 3.141965 3.748947 3.595095 4.872004 2.303961 18 C 2.522742 3.789386 3.393555 4.823140 2.274089 19 O 2.754343 3.536334 2.759315 4.463422 1.410261 20 H 4.432929 3.852318 3.664142 4.860800 2.268573 21 H 3.667816 4.365045 4.435697 5.465356 3.379008 22 O 4.160776 3.661325 2.702712 4.402296 1.217297 23 O 2.706111 4.494331 4.168934 5.426412 3.404503 16 17 18 19 20 16 C 0.000000 17 C 1.349773 0.000000 18 C 2.303971 1.496253 0.000000 19 O 2.356052 2.356055 1.410262 0.000000 20 H 1.090403 2.216135 3.379017 3.383588 0.000000 21 H 2.216137 1.090403 2.268585 3.383592 2.757709 22 O 2.508227 3.505888 3.404504 2.240675 2.930336 23 O 3.505897 2.508241 1.217295 2.240676 4.565699 21 22 23 21 H 0.000000 22 O 4.565688 0.000000 23 O 2.930356 4.445223 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289763 0.7467200 0.6112080 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5004400275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000227 0.000001 -0.000058 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.883880229296E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.17D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.09D-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 -0.001451420 -0.000000889 -0.000824376 2 6 -0.000960512 0.000001697 -0.000563306 3 6 -0.000964283 0.000003295 -0.000565566 4 6 -0.001458638 0.000009262 -0.000828350 5 1 -0.000158522 0.000005275 -0.000089694 6 1 -0.000070248 0.000001087 -0.000041148 7 1 -0.000070862 -0.000000734 -0.000041469 8 1 -0.000159709 -0.000004460 -0.000090282 9 6 -0.001133663 0.000005484 -0.000641126 10 1 -0.000057500 0.000002216 -0.000068276 11 1 -0.000096169 -0.000005268 -0.000011036 12 6 -0.001131790 0.000001011 -0.000639944 13 1 -0.000095893 0.000006238 -0.000011222 14 1 -0.000057564 -0.000002299 -0.000067982 15 6 0.000882506 0.000001319 0.000487121 16 6 0.002184554 -0.000012900 0.001533591 17 6 0.002183330 0.000002577 0.001532972 18 6 0.000881024 -0.000006358 0.000486761 19 8 0.000246973 -0.000001461 -0.000095334 20 1 0.000262020 0.000006901 0.000175931 21 1 0.000261601 -0.000008018 0.000175865 22 8 0.000483758 0.000026279 0.000093566 23 8 0.000481009 -0.000030253 0.000093303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184554 RMS 0.000643986 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.003353647 at pt 71 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 7.42932 # 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 -1.847065 -1.404965 -0.382316 2 6 0 -2.416472 -0.715523 0.619551 3 6 0 -2.409955 0.732807 0.616606 4 6 0 -1.834597 1.413020 -0.388171 5 1 0 -1.846642 -2.506683 -0.393357 6 1 0 -2.909076 -1.219113 1.464506 7 1 0 -2.897806 1.244247 1.459603 8 1 0 -1.824296 2.514638 -0.403725 9 6 0 -1.185753 0.759639 -1.549881 10 1 0 -1.693897 1.127672 -2.483948 11 1 0 -0.119470 1.122243 -1.606752 12 6 0 -1.192029 -0.762194 -1.546461 13 1 0 -0.128742 -1.133857 -1.600875 14 1 0 -1.702484 -1.130186 -2.479280 15 6 0 1.517353 -1.140202 0.326421 16 6 0 0.622793 -0.674370 1.431725 17 6 0 0.626323 0.675299 1.430121 18 6 0 1.523398 1.133821 0.323786 19 8 0 2.048318 -0.005344 -0.320819 20 1 0 0.082541 -1.376305 2.067632 21 1 0 0.089745 1.381560 2.064349 22 8 0 1.852159 -2.227132 -0.107445 23 8 0 1.864075 2.217946 -0.112516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342868 0.000000 3 C 2.425853 1.448348 0.000000 4 C 2.818018 2.425856 1.342871 0.000000 5 H 1.101773 2.135169 3.439716 3.919725 0.000000 6 H 2.138496 1.100096 2.185875 3.393382 2.497651 7 H 3.393383 2.185879 1.100097 2.138497 4.313685 8 H 3.919728 3.439725 2.135180 1.101777 5.021382 9 C 2.546773 2.897794 2.488585 1.482388 3.527490 10 H 3.294627 3.681194 3.206570 2.119788 4.195526 11 H 3.297061 3.689178 3.215790 2.123947 4.198161 12 C 1.482384 2.488584 2.897798 2.546779 2.191212 13 H 2.123916 3.215432 3.688575 3.296539 2.508771 14 H 2.119827 3.206943 3.681816 3.295161 2.503318 15 C 3.448436 3.967525 4.360747 4.273774 3.701596 16 C 3.150352 3.146181 3.441239 3.702429 3.575809 17 C 3.705411 3.442384 3.143898 3.147466 4.423306 18 C 4.278322 4.362354 3.964571 3.443975 5.012458 19 O 4.139654 4.617684 4.615174 4.134407 4.629544 20 H 3.118725 2.962876 3.573005 4.181712 3.325051 21 H 4.183554 3.572999 2.960631 3.117521 4.990827 22 O 3.799443 4.586360 5.239380 5.188610 3.720352 23 O 5.193345 5.240634 4.583076 3.795269 6.014184 6 7 8 9 10 6 H 0.000000 7 H 2.463390 0.000000 8 H 4.313692 2.497661 0.000000 9 C 3.996478 3.496136 2.191217 0.000000 10 H 4.751247 4.124873 2.503598 1.125229 0.000000 11 H 4.764083 4.139634 2.508480 1.127686 1.802311 12 C 3.496134 3.996486 3.527497 1.521850 2.168489 13 H 4.139335 4.763362 4.197569 2.169147 2.888606 14 H 4.125194 4.752002 4.196130 2.168463 2.257879 15 C 4.571076 5.144251 5.005755 3.799563 4.832551 16 C 3.573783 4.009549 4.418925 3.770570 4.893558 17 C 4.011113 3.569881 3.570951 3.488716 4.572527 18 C 5.146297 4.566105 3.693641 3.315137 4.270175 19 O 5.407068 5.403288 4.621074 3.543305 4.468449 20 H 3.055854 4.014904 4.988294 4.388305 5.490220 21 H 4.014504 3.051234 3.322470 3.882826 4.892120 22 O 5.114342 6.088372 6.007369 4.497814 5.429271 23 O 6.089610 5.108341 3.711726 3.673435 4.412658 11 12 13 14 15 11 H 0.000000 12 C 2.169129 0.000000 13 H 2.256127 1.127685 0.000000 14 H 2.888023 1.125226 1.802297 0.000000 15 C 3.396322 3.315317 2.534587 4.270762 0.000000 16 C 3.607092 3.488680 3.157941 4.572816 1.496307 17 C 3.158886 3.772642 3.609723 4.895563 2.303938 18 C 2.534980 3.803451 3.402388 4.836240 2.274033 19 O 2.761228 3.546107 2.766166 4.471325 1.410229 20 H 4.447994 3.881150 3.682575 4.890940 2.268533 21 H 3.686190 4.390510 4.450721 5.492314 3.379015 22 O 4.165759 3.672041 2.711005 4.411845 1.217272 23 O 2.714361 4.503021 4.173860 5.434326 3.404414 16 17 18 19 20 16 C 0.000000 17 C 1.349674 0.000000 18 C 2.303947 1.496317 0.000000 19 O 2.356083 2.356085 1.410231 0.000000 20 H 1.090396 2.216122 3.379024 3.383565 0.000000 21 H 2.216123 1.090397 2.268545 3.383568 2.757877 22 O 2.508277 3.505836 3.404416 2.240613 2.930258 23 O 3.505845 2.508290 1.217270 2.240614 4.565692 21 22 23 21 H 0.000000 22 O 4.565682 0.000000 23 O 2.930277 4.445096 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1267141 0.7411843 0.6081676 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9385230408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000212 0.000001 -0.000048 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.888090676175E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.78D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.00D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.08D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.07D-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 -0.001330485 0.000000397 -0.000750423 2 6 -0.000982720 0.000003291 -0.000564700 3 6 -0.000986416 0.000001878 -0.000566795 4 6 -0.001337437 0.000007240 -0.000754138 5 1 -0.000140490 0.000003918 -0.000078950 6 1 -0.000076920 0.000000916 -0.000043938 7 1 -0.000077509 -0.000000526 -0.000044239 8 1 -0.000141615 -0.000003197 -0.000079503 9 6 -0.001036296 0.000004896 -0.000578627 10 1 -0.000053937 0.000001738 -0.000061405 11 1 -0.000088204 -0.000004309 -0.000011243 12 6 -0.001034231 0.000001114 -0.000577427 13 1 -0.000087914 0.000005237 -0.000011370 14 1 -0.000053924 -0.000001824 -0.000061131 15 6 0.000826604 0.000002168 0.000451104 16 6 0.002101276 -0.000013773 0.001453942 17 6 0.002100507 0.000003893 0.001453668 18 6 0.000825484 -0.000006917 0.000450940 19 8 0.000177303 -0.000001297 -0.000125660 20 1 0.000255059 0.000007879 0.000166394 21 1 0.000254769 -0.000008980 0.000166402 22 8 0.000444783 0.000024732 0.000083653 23 8 0.000442314 -0.000028474 0.000083444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101276 RMS 0.000609666 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 = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003644787 at pt 72 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 7.69473 # 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 -1.856999 -1.404947 -0.387891 2 6 0 -2.424177 -0.715500 0.615162 3 6 0 -2.417688 0.732825 0.612201 4 6 0 -1.844584 1.413058 -0.393774 5 1 0 -1.858914 -2.506633 -0.400252 6 1 0 -2.916487 -1.219031 1.460315 7 1 0 -2.905269 1.244202 1.455384 8 1 0 -1.836668 2.514660 -0.410671 9 6 0 -1.193472 0.759659 -1.554150 10 1 0 -1.698887 1.127869 -2.489566 11 1 0 -0.126838 1.121969 -1.607607 12 6 0 -1.199732 -0.762169 -1.550721 13 1 0 -0.136085 -1.133501 -1.601738 14 1 0 -1.707468 -1.130391 -2.484871 15 6 0 1.523627 -1.140193 0.329729 16 6 0 0.638754 -0.674362 1.442887 17 6 0 0.642278 0.675217 1.441283 18 6 0 1.529665 1.133776 0.327093 19 8 0 2.049290 -0.005351 -0.321790 20 1 0 0.104703 -1.376450 2.083833 21 1 0 0.111891 1.381606 2.080544 22 8 0 1.854679 -2.227085 -0.107035 23 8 0 1.866582 2.217878 -0.112107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342811 0.000000 3 C 2.425824 1.448342 0.000000 4 C 2.818038 2.425827 1.342814 0.000000 5 H 1.101757 2.135122 3.439677 3.919722 0.000000 6 H 2.138444 1.100090 2.185827 3.393304 2.497617 7 H 3.393305 2.185830 1.100090 2.138445 4.313584 8 H 3.919726 3.439685 2.135132 1.101761 5.021354 9 C 2.546752 2.897696 2.488474 1.482346 3.527458 10 H 3.295026 3.682850 3.208378 2.120119 4.195289 11 H 3.296432 3.687107 3.213561 2.123388 4.198160 12 C 1.482342 2.488472 2.897698 2.546757 2.191177 13 H 2.123358 3.213212 3.686517 3.295923 2.509423 14 H 2.120157 3.208739 3.683454 3.295545 2.502522 15 C 3.466079 3.980828 4.372865 4.288052 3.720432 16 C 3.180296 3.173069 3.465840 3.727950 3.604542 17 C 3.730864 3.466947 3.170818 3.177472 4.446503 18 C 4.292529 4.374434 3.977894 3.461677 5.026339 19 O 4.149979 4.625375 4.622892 4.144795 4.640757 20 H 3.155710 2.998180 3.602387 4.209466 3.362110 21 H 4.211244 3.602338 2.995950 3.154526 5.015658 22 O 3.812000 4.595113 5.247045 5.197827 3.735625 23 O 5.202497 5.248261 4.591838 3.807864 6.023567 6 7 8 9 10 6 H 0.000000 7 H 2.463263 0.000000 8 H 4.313589 2.497625 0.000000 9 C 3.996373 3.496044 2.191181 0.000000 10 H 4.753110 4.126926 2.502794 1.125178 0.000000 11 H 4.761782 4.137213 2.509136 1.127756 1.802560 12 C 3.496042 3.996379 3.527465 1.521845 2.168601 13 H 4.136921 4.761075 4.197583 2.168960 2.888664 14 H 4.127236 4.753842 4.195878 2.168576 2.258281 15 C 4.582472 5.154372 5.019734 3.813275 4.845320 16 C 3.596763 4.030030 4.442212 3.794166 4.916989 17 C 4.031544 3.592914 3.599786 3.514218 4.597555 18 C 5.156371 4.577540 3.712591 3.330843 4.284525 19 O 5.413673 5.409934 4.632389 3.552388 4.475742 20 H 3.088874 4.040135 5.013203 4.413971 5.517294 21 H 4.039686 3.084308 3.359590 3.911751 4.922317 22 O 5.122185 6.094923 6.016842 4.506219 5.436911 23 O 6.096114 5.116213 3.727100 3.683724 4.421877 11 12 13 14 15 11 H 0.000000 12 C 2.168943 0.000000 13 H 2.255496 1.127756 0.000000 14 H 2.888097 1.125175 1.802547 0.000000 15 C 3.405096 3.331018 2.546617 4.285096 0.000000 16 C 3.621940 3.514175 3.175047 4.597825 1.496369 17 C 3.175981 3.796204 3.624539 4.918964 2.303919 18 C 2.547000 3.817120 3.411108 4.848982 2.273978 19 O 2.767618 3.555164 2.772518 4.478601 1.410200 20 H 4.463456 3.910100 3.701411 4.921135 2.268490 21 H 3.704978 4.416131 4.466146 5.519348 3.379027 22 O 4.170646 3.682341 2.719045 4.421056 1.217248 23 O 2.722363 4.511382 4.178686 5.441943 3.404332 16 17 18 19 20 16 C 0.000000 17 C 1.349585 0.000000 18 C 2.303927 1.496379 0.000000 19 O 2.356114 2.356115 1.410202 0.000000 20 H 1.090390 2.216122 3.379036 3.383542 0.000000 21 H 2.216122 1.090391 2.268501 3.383545 2.758067 22 O 2.508323 3.505790 3.404334 2.240557 2.930171 23 O 3.505798 2.508334 1.217246 2.240558 4.565695 21 22 23 21 H 0.000000 22 O 4.565684 0.000000 23 O 2.930190 4.444982 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1245359 0.7357306 0.6051357 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3847260051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000197 0.000001 -0.000037 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.892083699982E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.99D-08 Max=8.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.58D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.06D-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 -0.001224362 0.000001219 -0.000685577 2 6 -0.000997397 0.000004287 -0.000563549 3 6 -0.001001032 0.000000990 -0.000565506 4 6 -0.001231089 0.000005776 -0.000689074 5 1 -0.000125163 0.000002863 -0.000069871 6 1 -0.000082341 0.000000790 -0.000046243 7 1 -0.000082916 -0.000000372 -0.000046533 8 1 -0.000126232 -0.000002223 -0.000070392 9 6 -0.000944395 0.000004429 -0.000520433 10 1 -0.000049642 0.000001308 -0.000055317 11 1 -0.000080651 -0.000003527 -0.000010436 12 6 -0.000942208 0.000001124 -0.000519239 13 1 -0.000080354 0.000004412 -0.000010522 14 1 -0.000049574 -0.000001402 -0.000055060 15 6 0.000775130 0.000002959 0.000418751 16 6 0.002024685 -0.000014495 0.001380469 17 6 0.002024314 0.000005028 0.001380480 18 6 0.000774310 -0.000007417 0.000418769 19 8 0.000112552 -0.000001135 -0.000151207 20 1 0.000248184 0.000008796 0.000157243 21 1 0.000248005 -0.000009885 0.000157304 22 8 0.000406163 0.000023552 0.000073044 23 8 0.000404012 -0.000027078 0.000072898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024685 RMS 0.000578679 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 = 0.000000029 at pt 69 Maximum DWI gradient std dev = 0.003993989 at pt 72 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 7.96014 # 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 -1.866638 -1.404921 -0.393248 2 6 0 -2.432367 -0.715473 0.610555 3 6 0 -2.425907 0.732841 0.607579 4 6 0 -1.854278 1.413087 -0.399159 5 1 0 -1.870452 -2.506575 -0.406680 6 1 0 -2.924742 -1.218953 1.455693 7 1 0 -2.913579 1.244165 1.450733 8 1 0 -1.848307 2.514669 -0.417150 9 6 0 -1.200862 0.759679 -1.558183 10 1 0 -1.703670 1.128031 -2.494896 11 1 0 -0.133924 1.121738 -1.608407 12 6 0 -1.207103 -0.762145 -1.554745 13 1 0 -0.143144 -1.133187 -1.602544 14 1 0 -1.712242 -1.130561 -2.490174 15 6 0 1.529826 -1.140185 0.332955 16 6 0 0.654929 -0.674359 1.454051 17 6 0 0.658452 0.675140 1.452449 18 6 0 1.535858 1.133732 0.330320 19 8 0 2.049941 -0.005358 -0.322968 20 1 0 0.127317 -1.376600 2.100134 21 1 0 0.134498 1.381657 2.096844 22 8 0 1.857095 -2.227045 -0.106672 23 8 0 1.868987 2.217816 -0.111745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342761 0.000000 3 C 2.425791 1.448331 0.000000 4 C 2.818041 2.425793 1.342764 0.000000 5 H 1.101742 2.135079 3.439632 3.919703 0.000000 6 H 2.138399 1.100084 2.185779 3.393228 2.497585 7 H 3.393230 2.185782 1.100084 2.138399 4.313484 8 H 3.919706 3.439640 2.135089 1.101746 5.021304 9 C 2.546728 2.897603 2.488369 1.482307 3.527425 10 H 3.295349 3.684200 3.209852 2.120390 4.195095 11 H 3.295894 3.685373 3.211700 2.122919 4.198134 12 C 1.482303 2.488367 2.897604 2.546733 2.191146 13 H 2.122891 3.211360 3.684794 3.295395 2.509956 14 H 2.120427 3.210202 3.684787 3.295855 2.501878 15 C 3.483306 3.994548 4.385370 4.302017 3.738445 16 C 3.210068 3.200714 3.491171 3.753390 3.632752 17 C 3.756239 3.492241 3.198500 3.207309 4.469343 18 C 4.306425 4.386901 3.991638 3.478966 5.039639 19 O 4.159724 4.633229 4.630774 4.154602 4.651083 20 H 3.192744 3.034455 3.632687 4.237397 3.398830 21 H 4.239118 3.632603 3.032251 3.191590 5.040417 22 O 3.824160 4.604210 5.255015 5.206765 3.750034 23 O 5.211369 5.256191 4.600945 3.820065 6.032435 6 7 8 9 10 6 H 0.000000 7 H 2.463148 0.000000 8 H 4.313489 2.497594 0.000000 9 C 3.996273 3.495956 2.191149 0.000000 10 H 4.754629 4.128602 2.502142 1.125136 0.000000 11 H 4.759853 4.135191 2.509673 1.127814 1.802777 12 C 3.495954 3.996278 3.527432 1.521840 2.168692 13 H 4.134907 4.759161 4.197570 2.168795 2.888709 14 H 4.128903 4.755342 4.195670 2.168668 2.258612 15 C 4.594553 5.165114 5.033130 3.826557 4.857678 16 C 3.620860 4.051542 4.465141 3.817588 4.940221 17 C 4.053008 3.617070 3.628100 3.539505 4.622365 18 C 5.167063 4.589664 3.730720 3.346042 4.298421 19 O 5.420693 5.416996 4.642816 3.560724 4.482347 20 H 3.123335 4.066593 5.038034 4.439710 5.544365 21 H 4.066102 3.118835 3.396380 3.940719 4.952501 22 O 5.130614 6.101978 6.025799 4.514255 5.444189 23 O 6.103120 5.124672 3.741613 3.693551 4.430679 11 12 13 14 15 11 H 0.000000 12 C 2.168780 0.000000 13 H 2.254951 1.127814 0.000000 14 H 2.888157 1.125133 1.802765 0.000000 15 C 3.413685 3.346207 2.558327 4.298971 0.000000 16 C 3.636881 3.539452 3.192212 4.622611 1.496428 17 C 3.193140 3.819593 3.639448 4.942167 2.303902 18 C 2.558706 3.830360 3.419640 4.861313 2.273927 19 O 2.773439 3.563472 2.778297 4.485185 1.410173 20 H 4.479197 3.939082 3.720514 4.951307 2.268445 21 H 3.724043 4.441833 4.481852 5.546388 3.379044 22 O 4.175369 3.692175 2.726741 4.429845 1.217226 23 O 2.730025 4.519374 4.183345 5.449198 3.404257 16 17 18 19 20 16 C 0.000000 17 C 1.349504 0.000000 18 C 2.303910 1.496437 0.000000 19 O 2.356145 2.356146 1.410175 0.000000 20 H 1.090385 2.216131 3.379052 3.383520 0.000000 21 H 2.216130 1.090385 2.268455 3.383523 2.758268 22 O 2.508365 3.505749 3.404258 2.240505 2.930082 23 O 3.505757 2.508376 1.217224 2.240506 4.565703 21 22 23 21 H 0.000000 22 O 4.565693 0.000000 23 O 2.930099 4.444880 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1224408 0.7303679 0.6021194 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8400735298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000180 0.000001 -0.000027 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.895879797067E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.91D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.58D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.04D-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 -0.001131058 0.000001794 -0.000628605 2 6 -0.001004795 0.000004789 -0.000560065 3 6 -0.001008375 0.000000535 -0.000561899 4 6 -0.001137598 0.000004637 -0.000631920 5 1 -0.000112151 0.000002079 -0.000062203 6 1 -0.000086545 0.000000707 -0.000048092 7 1 -0.000087103 -0.000000272 -0.000048370 8 1 -0.000113177 -0.000001504 -0.000062697 9 6 -0.000858344 0.000004061 -0.000466584 10 1 -0.000044873 0.000000937 -0.000049920 11 1 -0.000073561 -0.000002900 -0.000008876 12 6 -0.000856098 0.000001055 -0.000465416 13 1 -0.000073262 0.000003743 -0.000008936 14 1 -0.000044770 -0.000001037 -0.000049679 15 6 0.000727551 0.000003646 0.000389661 16 6 0.001953286 -0.000015054 0.001311921 17 6 0.001953263 0.000005981 0.001312165 18 6 0.000727022 -0.000007839 0.000389808 19 8 0.000053221 -0.000000985 -0.000171771 20 1 0.000241350 0.000009631 0.000148441 21 1 0.000241262 -0.000010706 0.000148536 22 8 0.000368292 0.000022727 0.000062274 23 8 0.000366463 -0.000026025 0.000062226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953286 RMS 0.000550469 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 = 0.000000023 at pt 69 Maximum DWI gradient std dev = 0.004376052 at pt 72 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 8.22556 # 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 -1.876007 -1.404891 -0.398407 2 6 0 -2.440997 -0.715443 0.605752 3 6 0 -2.434567 0.732856 0.602761 4 6 0 -1.863703 1.413110 -0.404345 5 1 0 -1.881343 -2.506513 -0.412700 6 1 0 -2.933778 -1.218878 1.450674 7 1 0 -2.922671 1.244135 1.445685 8 1 0 -1.859300 2.514671 -0.423220 9 6 0 -1.207903 0.759697 -1.561974 10 1 0 -1.708173 1.128160 -2.499960 11 1 0 -0.140701 1.121543 -1.609079 12 6 0 -1.214125 -0.762121 -1.558525 13 1 0 -0.149894 -1.132910 -1.603221 14 1 0 -1.716733 -1.130700 -2.495212 15 6 0 1.535943 -1.140180 0.336101 16 6 0 0.671305 -0.674360 1.465206 17 6 0 0.674829 0.675066 1.463607 18 6 0 1.541972 1.133691 0.333469 19 8 0 2.050270 -0.005365 -0.324337 20 1 0 0.150337 -1.376752 2.116487 21 1 0 0.157517 1.381709 2.113203 22 8 0 1.859392 -2.227009 -0.106361 23 8 0 1.871273 2.217760 -0.111434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342717 0.000000 3 C 2.425756 1.448316 0.000000 4 C 2.818034 2.425758 1.342719 0.000000 5 H 1.101728 2.135039 3.439583 3.919672 0.000000 6 H 2.138359 1.100078 2.185733 3.393157 2.497556 7 H 3.393158 2.185736 1.100079 2.138359 4.313389 8 H 3.919676 3.439591 2.135049 1.101731 5.021243 9 C 2.546703 2.897515 2.488273 1.482271 3.527390 10 H 3.295610 3.685288 3.211042 2.120610 4.194937 11 H 3.295434 3.683932 3.210161 2.122529 4.198089 12 C 1.482267 2.488271 2.897516 2.546707 2.191118 13 H 2.122503 3.209828 3.683365 3.294946 2.510387 14 H 2.120646 3.211382 3.685860 3.296103 2.501362 15 C 3.500140 4.008636 4.398218 4.315686 3.755718 16 C 3.239680 3.229051 3.517174 3.778759 3.660510 17 C 3.781545 3.518209 3.226877 3.236989 4.491881 18 C 4.320026 4.399713 4.005752 3.495864 5.052420 19 O 4.168910 4.641201 4.638776 4.163851 4.660594 20 H 3.229792 3.071589 3.663815 4.265476 3.435240 21 H 4.267147 3.663703 3.069421 3.228678 5.065117 22 O 3.835932 4.613597 5.263244 5.215428 3.763651 23 O 5.219968 5.264381 4.610345 3.831880 6.040832 6 7 8 9 10 6 H 0.000000 7 H 2.463043 0.000000 8 H 4.313393 2.497564 0.000000 9 C 3.996179 3.495872 2.191121 0.000000 10 H 4.755859 4.129960 2.501619 1.125102 0.000000 11 H 4.758249 4.133518 2.510109 1.127861 1.802964 12 C 3.495871 3.996183 3.527398 1.521835 2.168766 13 H 4.133240 4.757570 4.197538 2.168651 2.888740 14 H 4.130252 4.756554 4.195498 2.168743 2.258882 15 C 4.607262 5.176425 5.046006 3.839389 4.869589 16 C 3.646002 4.074024 4.487765 3.840802 4.963218 17 C 4.075442 3.642274 3.655963 3.564544 4.646919 18 C 5.178326 4.602419 3.748111 3.360712 4.311820 19 O 5.428075 5.424423 4.652429 3.568298 4.488219 20 H 3.159113 4.094191 5.062798 4.465457 5.571376 21 H 4.093665 3.154689 3.432869 3.969659 4.982605 22 O 5.139568 6.109485 6.034285 4.521893 5.451054 23 O 6.110579 5.133660 3.755336 3.702882 4.439000 11 12 13 14 15 11 H 0.000000 12 C 2.168637 0.000000 13 H 2.254480 1.127861 0.000000 14 H 2.888202 1.125099 1.802953 0.000000 15 C 3.422025 3.360865 2.569644 4.312346 0.000000 16 C 3.651829 3.564477 3.209342 4.647137 1.496484 17 C 3.210269 3.842777 3.654364 4.965139 2.303889 18 C 2.570025 3.843152 3.427923 4.873198 2.273880 19 O 2.778640 3.571019 2.783455 4.491034 1.410147 20 H 4.495111 3.968028 3.739763 4.981391 2.268401 21 H 3.743261 4.467549 4.497734 5.573374 3.379063 22 O 4.179872 3.701511 2.734021 4.438149 1.217206 23 O 2.737275 4.526969 4.187784 5.456040 3.404187 16 17 18 19 20 16 C 0.000000 17 C 1.349432 0.000000 18 C 2.303896 1.496492 0.000000 19 O 2.356175 2.356176 1.410150 0.000000 20 H 1.090380 2.216146 3.379072 3.383499 0.000000 21 H 2.216145 1.090381 2.268410 3.383502 2.758472 22 O 2.508404 3.505713 3.404189 2.240457 2.929993 23 O 3.505721 2.508414 1.217203 2.240458 4.565717 21 22 23 21 H 0.000000 22 O 4.565707 0.000000 23 O 2.930009 4.444787 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1204277 0.7251026 0.5991247 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3053642794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000163 0.000001 -0.000017 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.899495649873E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.88D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.83D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001048602 0.000002259 -0.000578331 2 6 -0.001005290 0.000004879 -0.000554399 3 6 -0.001008825 0.000000432 -0.000556135 4 6 -0.001054973 0.000003676 -0.000581488 5 1 -0.000101101 0.000001514 -0.000055716 6 1 -0.000089600 0.000000660 -0.000049517 7 1 -0.000090148 -0.000000215 -0.000049789 8 1 -0.000102094 -0.000000996 -0.000056190 9 6 -0.000778253 0.000003786 -0.000416979 10 1 -0.000039857 0.000000614 -0.000045118 11 1 -0.000066961 -0.000002405 -0.000006806 12 6 -0.000775988 0.000000929 -0.000415852 13 1 -0.000066661 0.000003207 -0.000006853 14 1 -0.000039734 -0.000000727 -0.000044891 15 6 0.000683387 0.000004251 0.000363381 16 6 0.001885704 -0.000015477 0.001247170 17 6 0.001885924 0.000006776 0.001247563 18 6 0.000683110 -0.000008191 0.000363648 19 8 -0.000000452 -0.000000839 -0.000187334 20 1 0.000234494 0.000010366 0.000139947 21 1 0.000234485 -0.000011428 0.000140068 22 8 0.000331458 0.000022198 0.000051782 23 8 0.000329976 -0.000025270 0.000051838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885924 RMS 0.000524495 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004775142 at pt 72 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 8.49097 # 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 -1.885130 -1.404859 -0.403387 2 6 0 -2.450019 -0.715410 0.600776 3 6 0 -2.443621 0.732871 0.597770 4 6 0 -1.872883 1.413129 -0.409352 5 1 0 -1.891670 -2.506451 -0.418365 6 1 0 -2.943525 -1.218806 1.445290 7 1 0 -2.932477 1.244112 1.440274 8 1 0 -1.869732 2.514667 -0.428935 9 6 0 -1.214588 0.759715 -1.565520 10 1 0 -1.712340 1.128263 -2.504780 11 1 0 -0.147155 1.121381 -1.609565 12 6 0 -1.220790 -0.762099 -1.562062 13 1 0 -0.156318 -1.132666 -1.603711 14 1 0 -1.720885 -1.130815 -2.500006 15 6 0 1.541975 -1.140175 0.339173 16 6 0 0.687869 -0.674366 1.476338 17 6 0 0.691395 0.674996 1.474744 18 6 0 1.548003 1.133651 0.336543 19 8 0 2.050281 -0.005371 -0.325877 20 1 0 0.173717 -1.376903 2.132851 21 1 0 0.180902 1.381758 2.129576 22 8 0 1.861556 -2.226976 -0.106107 23 8 0 1.873429 2.217708 -0.111180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342677 0.000000 3 C 2.425719 1.448298 0.000000 4 C 2.818020 2.425721 1.342679 0.000000 5 H 1.101714 2.135001 3.439533 3.919635 0.000000 6 H 2.138323 1.100073 2.185689 3.393089 2.497527 7 H 3.393091 2.185692 1.100073 2.138322 4.313298 8 H 3.919639 3.439541 2.135010 1.101717 5.021178 9 C 2.546676 2.897434 2.488185 1.482237 3.527357 10 H 3.295817 3.686160 3.211996 2.120787 4.194810 11 H 3.295043 3.682742 3.208897 2.122208 4.198030 12 C 1.482234 2.488183 2.897434 2.546680 2.191093 13 H 2.122183 3.208572 3.682187 3.294565 2.510733 14 H 2.120822 3.212327 3.686717 3.296299 2.500954 15 C 3.516604 4.023043 4.411366 4.329077 3.772332 16 C 3.269146 3.258010 3.543787 3.804065 3.687880 17 C 3.806790 3.544789 3.255881 3.266525 4.514166 18 C 4.333351 4.412825 4.020189 3.512396 5.064739 19 O 4.177564 4.649252 4.646857 4.172569 4.669362 20 H 3.266824 3.109472 3.695684 4.293676 3.471370 21 H 4.295303 3.695550 3.107347 3.265759 5.089768 22 O 3.847325 4.623223 5.271687 5.223826 3.776548 23 O 5.228302 5.272785 4.619986 3.843321 6.048803 6 7 8 9 10 6 H 0.000000 7 H 2.462948 0.000000 8 H 4.313302 2.497534 0.000000 9 C 3.996092 3.495795 2.191095 0.000000 10 H 4.756848 4.131053 2.501204 1.125074 0.000000 11 H 4.756922 4.132142 2.510459 1.127899 1.803125 12 C 3.495793 3.996095 3.527364 1.521830 2.168825 13 H 4.131871 4.756257 4.197490 2.168525 2.888758 14 H 4.131338 4.757524 4.195358 2.168802 2.259099 15 C 4.620540 5.188253 5.058419 3.851763 4.881028 16 C 3.672112 4.097409 4.510135 3.863784 4.985957 17 C 4.098780 3.668451 3.683443 3.589311 4.671188 18 C 5.190106 4.615747 3.764847 3.374845 4.324693 19 O 5.435767 5.432162 4.661300 3.575114 4.493335 20 H 3.196081 4.122842 5.087509 4.491156 5.598275 21 H 4.122284 3.191742 3.469087 3.998508 5.012572 22 O 5.148985 6.117393 6.042343 4.529114 5.457471 23 O 6.118437 5.143115 3.768343 3.711698 4.446791 11 12 13 14 15 11 H 0.000000 12 C 2.168511 0.000000 13 H 2.254072 1.127899 0.000000 14 H 2.888234 1.125072 1.803114 0.000000 15 C 3.430069 3.374982 2.580514 4.325191 0.000000 16 C 3.666711 3.589227 3.226359 4.671376 1.496536 17 C 3.227288 3.865732 3.669215 4.987854 2.303878 18 C 2.580900 3.855487 3.435911 4.884613 2.273836 19 O 2.783191 3.577806 2.787962 4.496127 1.410123 20 H 4.511104 3.996876 3.759052 5.011331 2.268359 21 H 3.762526 4.493223 4.513699 5.600255 3.379085 22 O 4.184113 3.710327 2.740830 4.445920 1.217186 23 O 2.744058 4.534148 4.191959 5.462435 3.404124 16 17 18 19 20 16 C 0.000000 17 C 1.349367 0.000000 18 C 2.303885 1.496543 0.000000 19 O 2.356205 2.356206 1.410126 0.000000 20 H 1.090377 2.216165 3.379093 3.383481 0.000000 21 H 2.216164 1.090377 2.268367 3.383483 2.758673 22 O 2.508441 3.505682 3.404126 2.240412 2.929908 23 O 3.505689 2.508450 1.217184 2.240413 4.565734 21 22 23 21 H 0.000000 22 O 4.565725 0.000000 23 O 2.929923 4.444703 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184950 0.7199389 0.5961561 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.7811742710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000146 0.000001 -0.000008 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.902944384461E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.84D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.56D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975155 0.000002680 -0.000533696 2 6 -0.000999345 0.000004693 -0.000546668 3 6 -0.001002836 0.000000557 -0.000548319 4 6 -0.000981383 0.000002816 -0.000536722 5 1 -0.000091680 0.000001120 -0.000050206 6 1 -0.000091589 0.000000644 -0.000050544 7 1 -0.000092125 -0.000000197 -0.000050812 8 1 -0.000092642 -0.000000650 -0.000050662 9 6 -0.000704041 0.000003585 -0.000371433 10 1 -0.000034766 0.000000340 -0.000040820 11 1 -0.000060854 -0.000002021 -0.000004427 12 6 -0.000701789 0.000000759 -0.000370355 13 1 -0.000060558 0.000002784 -0.000004467 14 1 -0.000034633 -0.000000467 -0.000040605 15 6 0.000642155 0.000004772 0.000339501 16 6 0.001820619 -0.000015769 0.001185211 17 6 0.001821069 0.000007423 0.001185731 18 6 0.000642094 -0.000008472 0.000339869 19 8 -0.000048380 -0.000000699 -0.000198090 20 1 0.000227563 0.000010994 0.000131718 21 1 0.000227609 -0.000012042 0.000131850 22 8 0.000295894 0.000021919 0.000041893 23 8 0.000294771 -0.000024768 0.000042054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821069 RMS 0.000500262 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.005182874 at pt 72 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 8.75639 # 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 -1.894032 -1.404824 -0.408207 2 6 0 -2.459388 -0.715376 0.595646 3 6 0 -2.453022 0.732886 0.592624 4 6 0 -1.881843 1.413144 -0.414199 5 1 0 -1.901510 -2.506390 -0.423725 6 1 0 -2.953916 -1.218737 1.439576 7 1 0 -2.942928 1.244095 1.434530 8 1 0 -1.879679 2.514662 -0.434344 9 6 0 -1.220916 0.759732 -1.568825 10 1 0 -1.716128 1.128342 -2.509376 11 1 0 -0.153278 1.121244 -1.609819 12 6 0 -1.227097 -0.762076 -1.565357 13 1 0 -0.162410 -1.132448 -1.603969 14 1 0 -1.724658 -1.130909 -2.504576 15 6 0 1.547920 -1.140173 0.342173 16 6 0 0.704608 -0.674374 1.487436 17 6 0 0.708139 0.674928 1.485848 18 6 0 1.553948 1.133613 0.339547 19 8 0 2.049984 -0.005376 -0.327569 20 1 0 0.197416 -1.377051 2.149190 21 1 0 0.204613 1.381804 2.145928 22 8 0 1.863578 -2.226948 -0.105910 23 8 0 1.875446 2.217659 -0.110982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342641 0.000000 3 C 2.425683 1.448279 0.000000 4 C 2.818001 2.425684 1.342643 0.000000 5 H 1.101701 2.134965 3.439482 3.919595 0.000000 6 H 2.138290 1.100067 2.185648 3.393026 2.497498 7 H 3.393028 2.185650 1.100068 2.138289 4.313213 8 H 3.919599 3.439490 2.134974 1.101704 5.021111 9 C 2.546649 2.897359 2.488105 1.482205 3.527324 10 H 3.295981 3.686854 3.212756 2.120929 4.194709 11 H 3.294711 3.681765 3.207865 2.121945 4.197959 12 C 1.482202 2.488103 2.897359 2.546653 2.191070 13 H 2.121921 3.207547 3.681221 3.294243 2.511008 14 H 2.120963 3.213079 3.687397 3.296451 2.500633 15 C 3.532724 4.037724 4.424772 4.342211 3.788366 16 C 3.298476 3.287528 3.570952 3.829319 3.714925 17 C 3.831984 3.571923 3.285445 3.295929 4.536245 18 C 4.346420 4.426196 4.034903 3.528588 5.076652 19 O 4.185716 4.657345 4.654982 4.180786 4.677459 20 H 3.303817 3.148003 3.728211 4.321976 3.507248 21 H 4.323564 3.728061 3.145930 3.302807 5.114384 22 O 3.858355 4.633040 5.280303 5.231968 3.788797 23 O 5.236381 5.281364 4.629822 3.854401 6.056389 6 7 8 9 10 6 H 0.000000 7 H 2.462862 0.000000 8 H 4.313216 2.497505 0.000000 9 C 3.996011 3.495723 2.191071 0.000000 10 H 4.757638 4.131929 2.500877 1.125053 0.000000 11 H 4.755827 4.131017 2.510739 1.127928 1.803262 12 C 3.495721 3.996014 3.527331 1.521825 2.168872 13 H 4.130752 4.755177 4.197432 2.168412 2.888766 14 H 4.132206 4.758297 4.195244 2.168850 2.259272 15 C 4.634327 5.200547 5.070426 3.863677 4.891983 16 C 3.699110 4.121631 4.532298 3.886520 5.008418 17 C 4.122955 3.695521 3.710601 3.613789 4.695153 18 C 5.202351 4.629588 3.781004 3.388442 4.337025 19 O 5.443718 5.440161 4.669501 3.581187 4.497689 20 H 3.234116 4.152458 5.112182 4.516762 5.625023 21 H 4.151873 3.229871 3.505060 4.027219 5.042355 22 O 5.158804 6.125651 6.050016 4.535910 5.463415 23 O 6.126646 5.152976 3.780705 3.719988 4.454021 11 12 13 14 15 11 H 0.000000 12 C 2.168400 0.000000 13 H 2.253718 1.127929 0.000000 14 H 2.888255 1.125050 1.803251 0.000000 15 C 3.437783 3.388560 2.590898 4.337491 0.000000 16 C 3.681467 3.613685 3.243198 4.695308 1.496586 17 C 3.244132 3.888440 3.683942 5.010293 2.303870 18 C 2.591294 3.867365 3.443569 4.895544 2.273796 19 O 2.787078 3.583849 2.791805 4.500457 1.410101 20 H 4.527098 4.025579 3.778294 5.041081 2.268321 21 H 3.781747 4.518811 4.529667 5.626988 3.379108 22 O 4.188059 3.718615 2.747132 4.453127 1.217168 23 O 2.750338 4.540903 4.195841 5.468359 3.404065 16 17 18 19 20 16 C 0.000000 17 C 1.349308 0.000000 18 C 2.303876 1.496592 0.000000 19 O 2.356234 2.356235 1.410104 0.000000 20 H 1.090374 2.216186 3.379115 3.383465 0.000000 21 H 2.216185 1.090375 2.268328 3.383467 2.758866 22 O 2.508475 3.505655 3.404067 2.240370 2.929829 23 O 3.505661 2.508483 1.217166 2.240371 4.565753 21 22 23 21 H 0.000000 22 O 4.565745 0.000000 23 O 2.929843 4.444626 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1166412 0.7148792 0.5932169 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2678775589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000128 0.000001 0.000001 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.906235972120E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.40D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.55D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.96D-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 -0.000909081 0.000003102 -0.000493735 2 6 -0.000987499 0.000004270 -0.000537010 3 6 -0.000990948 0.000000878 -0.000538592 4 6 -0.000915161 0.000001999 -0.000496641 5 1 -0.000083579 0.000000855 -0.000045492 6 1 -0.000092598 0.000000654 -0.000051196 7 1 -0.000093123 -0.000000212 -0.000051459 8 1 -0.000084514 -0.000000427 -0.000045928 9 6 -0.000635474 0.000003446 -0.000329705 10 1 -0.000029744 0.000000108 -0.000036941 11 1 -0.000055238 -0.000001726 -0.000001905 12 6 -0.000633255 0.000000551 -0.000328676 13 1 -0.000054947 0.000002451 -0.000001942 14 1 -0.000029609 -0.000000247 -0.000036739 15 6 0.000603374 0.000005196 0.000317656 16 6 0.001756967 -0.000015953 0.001125252 17 6 0.001757591 0.000007942 0.001125852 18 6 0.000603535 -0.000008663 0.000318085 19 8 -0.000090628 -0.000000569 -0.000204362 20 1 0.000220511 0.000011522 0.000123710 21 1 0.000220592 -0.000012549 0.000123842 22 8 0.000261803 0.000021851 0.000032821 23 8 0.000261024 -0.000024480 0.000033106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757591 RMS 0.000477337 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 = 0.000000009 at pt 72 Maximum DWI gradient std dev = 0.005597994 at pt 72 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 9.02182 # 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 -1.902734 -1.404789 -0.412883 2 6 0 -2.469062 -0.715341 0.590378 3 6 0 -2.462730 0.732901 0.587341 4 6 0 -1.890605 1.413158 -0.418903 5 1 0 -1.910932 -2.506331 -0.428824 6 1 0 -2.964883 -1.218672 1.433561 7 1 0 -2.953958 1.244084 1.428486 8 1 0 -1.889210 2.514655 -0.439493 9 6 0 -1.226892 0.759748 -1.571893 10 1 0 -1.719512 1.128401 -2.513768 11 1 0 -0.159071 1.121130 -1.609806 12 6 0 -1.233051 -0.762055 -1.568416 13 1 0 -0.168172 -1.132252 -1.603960 14 1 0 -1.728025 -1.130985 -2.508943 15 6 0 1.553777 -1.140172 0.345107 16 6 0 0.721510 -0.674386 1.498488 17 6 0 0.725048 0.674864 1.496906 18 6 0 1.559807 1.133578 0.342486 19 8 0 2.049390 -0.005381 -0.329390 20 1 0 0.221401 -1.377193 2.165471 21 1 0 0.228613 1.381843 2.162224 22 8 0 1.865451 -2.226922 -0.105772 23 8 0 1.877315 2.217615 -0.110841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342609 0.000000 3 C 2.425646 1.448259 0.000000 4 C 2.817979 2.425648 1.342610 0.000000 5 H 1.101688 2.134930 3.439432 3.919554 0.000000 6 H 2.138259 1.100062 2.185608 3.392967 2.497469 7 H 3.392969 2.185611 1.100063 2.138259 4.313133 8 H 3.919558 3.439439 2.134938 1.101691 5.021045 9 C 2.546623 2.897291 2.488033 1.482176 3.527292 10 H 3.296110 3.687402 3.213357 2.121041 4.194629 11 H 3.294427 3.680964 3.207027 2.121730 4.197881 12 C 1.482173 2.488030 2.897290 2.546626 2.191048 13 H 2.121708 3.206716 3.680433 3.293971 2.511225 14 H 2.121075 3.213672 3.687931 3.296568 2.500385 15 C 3.548526 4.052637 4.438401 4.355108 3.803888 16 C 3.327684 3.317543 3.598615 3.854526 3.741697 17 C 3.857134 3.599555 3.315509 3.325213 4.558160 18 C 4.359252 4.439790 4.049852 3.544464 5.088210 19 O 4.193399 4.665450 4.663119 4.188535 4.684953 20 H 3.340751 3.187092 3.761323 4.350358 3.542902 21 H 4.351911 3.761160 3.185075 3.339802 5.138976 22 O 3.869035 4.643005 5.289055 5.239865 3.800460 23 O 5.244216 5.290078 4.639808 3.865135 6.063628 6 7 8 9 10 6 H 0.000000 7 H 2.462786 0.000000 8 H 4.313135 2.497476 0.000000 9 C 3.995937 3.495656 2.191049 0.000000 10 H 4.758267 4.132627 2.500623 1.125036 0.000000 11 H 4.754927 4.130100 2.510961 1.127952 1.803378 12 C 3.495655 3.995939 3.527299 1.521820 2.168908 13 H 4.129841 4.754293 4.197366 2.168313 2.888764 14 H 4.132897 4.758908 4.195152 2.168886 2.259408 15 C 4.648567 5.213257 5.082078 3.875140 4.902449 16 C 3.726923 4.146624 4.554296 3.908997 5.030589 17 C 4.147901 3.723409 3.737487 3.637967 4.718800 18 C 5.215011 4.643886 3.796654 3.401513 4.348810 19 O 5.451880 5.448374 4.677101 3.586539 4.501287 20 H 3.273106 4.182958 5.136827 4.542242 5.651586 21 H 4.182349 3.268960 3.540814 4.055752 5.071914 22 O 5.168968 6.134209 6.057342 4.542278 5.468875 23 O 6.135155 5.163185 3.792486 3.727754 4.460672 11 12 13 14 15 11 H 0.000000 12 C 2.168301 0.000000 13 H 2.253407 1.127952 0.000000 14 H 2.888266 1.125033 1.803368 0.000000 15 C 3.445144 3.401610 2.600775 4.349242 0.000000 16 C 3.696051 3.637842 3.259809 4.718920 1.496633 17 C 3.260749 3.910893 3.698497 5.032443 2.303864 18 C 2.601181 3.878792 3.450877 4.905990 2.273759 19 O 2.790303 3.589172 2.794986 4.504031 1.410081 20 H 4.543027 4.054101 3.797416 5.070604 2.268288 21 H 3.800853 4.544274 4.545574 5.653541 3.379132 22 O 4.191689 3.726375 2.752906 4.459750 1.217151 23 O 2.756092 4.547233 4.199407 5.473800 3.404012 16 17 18 19 20 16 C 0.000000 17 C 1.349256 0.000000 18 C 2.303870 1.496638 0.000000 19 O 2.356261 2.356262 1.410084 0.000000 20 H 1.090373 2.216208 3.379138 3.383451 0.000000 21 H 2.216207 1.090373 2.268294 3.383453 2.759047 22 O 2.508508 3.505632 3.404014 2.240331 2.929758 23 O 3.505638 2.508516 1.217149 2.240331 4.565774 21 22 23 21 H 0.000000 22 O 4.565766 0.000000 23 O 2.929771 4.444555 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1148648 0.7099241 0.5903093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7656791585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000111 0.000001 0.000009 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.909377728540E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.77D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.61D-08 Max=7.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.54D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.90D-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 -0.000848960 0.000003527 -0.000457658 2 6 -0.000970296 0.000003728 -0.000525536 3 6 -0.000973682 0.000001282 -0.000527043 4 6 -0.000854904 0.000001216 -0.000460458 5 1 -0.000076545 0.000000682 -0.000041417 6 1 -0.000092737 0.000000683 -0.000051498 7 1 -0.000093249 -0.000000251 -0.000051756 8 1 -0.000077459 -0.000000289 -0.000041841 9 6 -0.000572249 0.000003362 -0.000291504 10 1 -0.000024889 -0.000000088 -0.000033410 11 1 -0.000050092 -0.000001505 0.000000637 12 6 -0.000570085 0.000000315 -0.000290534 13 1 -0.000049806 0.000002196 0.000000597 14 1 -0.000024757 -0.000000062 -0.000033220 15 6 0.000566708 0.000005556 0.000297484 16 6 0.001693864 -0.000016035 0.001066680 17 6 0.001694599 0.000008355 0.001067313 18 6 0.000567026 -0.000008803 0.000297967 19 8 -0.000127373 -0.000000451 -0.000206530 20 1 0.000213303 0.000011950 0.000115886 21 1 0.000213411 -0.000012957 0.000116014 22 8 0.000229296 0.000021938 0.000024713 23 8 0.000228875 -0.000024348 0.000025115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694599 RMS 0.000455362 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.006022085 at pt 72 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 9.28724 # 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 -1.911257 -1.404753 -0.417431 2 6 0 -2.479002 -0.715305 0.584989 3 6 0 -2.472704 0.732916 0.581935 4 6 0 -1.899189 1.413169 -0.423479 5 1 0 -1.919995 -2.506274 -0.433698 6 1 0 -2.976365 -1.218610 1.427272 7 1 0 -2.965504 1.244077 1.422168 8 1 0 -1.898385 2.514649 -0.444418 9 6 0 -1.232525 0.759764 -1.574732 10 1 0 -1.722474 1.128445 -2.517972 11 1 0 -0.164539 1.121033 -1.609503 12 6 0 -1.238661 -0.762034 -1.571245 13 1 0 -0.173608 -1.132074 -1.603661 14 1 0 -1.730970 -1.131048 -2.513122 15 6 0 1.559547 -1.140172 0.347980 16 6 0 0.738565 -0.674401 1.509483 17 6 0 0.742110 0.674802 1.507908 18 6 0 1.565581 1.133545 0.345365 19 8 0 2.048510 -0.005385 -0.331320 20 1 0 0.245641 -1.377329 2.181667 21 1 0 0.252871 1.381875 2.178436 22 8 0 1.867169 -2.226898 -0.105689 23 8 0 1.879032 2.217573 -0.110755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342579 0.000000 3 C 2.425611 1.448238 0.000000 4 C 2.817955 2.425612 1.342581 0.000000 5 H 1.101676 2.134896 3.439383 3.919512 0.000000 6 H 2.138231 1.100057 2.185572 3.392912 2.497440 7 H 3.392914 2.185574 1.100058 2.138231 4.313057 8 H 3.919516 3.439389 2.134904 1.101679 5.020981 9 C 2.546597 2.897228 2.487967 1.482149 3.527262 10 H 3.296211 3.687834 3.213832 2.121131 4.194568 11 H 3.294185 3.680308 3.206347 2.121557 4.197797 12 C 1.482146 2.487965 2.897227 2.546600 2.191027 13 H 2.121536 3.206044 3.679791 3.293740 2.511395 14 H 2.121164 3.214138 3.688348 3.296657 2.500196 15 C 3.564033 4.067746 4.452218 4.367786 3.818962 16 C 3.356779 3.347999 3.626726 3.879696 3.768243 17 C 3.882247 3.627636 3.346018 3.354386 4.579944 18 C 4.371866 4.453573 4.064999 3.560048 5.099457 19 O 4.200643 4.673540 4.671242 4.195846 4.691904 20 H 3.377613 3.226660 3.794954 4.378808 3.578356 21 H 4.380328 3.794782 3.224705 3.376730 5.163555 22 O 3.879382 4.653079 5.297907 5.247526 3.811594 23 O 5.251817 5.298895 4.649907 3.875540 6.070554 6 7 8 9 10 6 H 0.000000 7 H 2.462717 0.000000 8 H 4.313060 2.497446 0.000000 9 C 3.995869 3.495595 2.191028 0.000000 10 H 4.758767 4.133182 2.500426 1.125023 0.000000 11 H 4.754187 4.129354 2.511137 1.127971 1.803477 12 C 3.495594 3.995871 3.527269 1.521814 2.168935 13 H 4.129102 4.753568 4.197295 2.168223 2.888753 14 H 4.133446 4.759390 4.195077 2.168915 2.259514 15 C 4.663209 5.226338 5.093418 3.886160 4.912430 16 C 3.755480 4.172327 4.576164 3.931210 5.052461 17 C 4.173556 3.752043 3.764150 3.661840 4.742117 18 C 5.228043 4.658589 3.811859 3.414071 4.360049 19 O 5.460213 5.456758 4.684159 3.591200 4.504147 20 H 3.312948 4.214268 5.161459 4.567568 5.677938 21 H 4.213637 3.308907 3.576373 4.084078 5.101221 22 O 5.179424 6.143024 6.064355 4.548223 5.473844 23 O 6.143921 5.173690 3.803743 3.734999 4.466736 11 12 13 14 15 11 H 0.000000 12 C 2.168212 0.000000 13 H 2.253133 1.127971 0.000000 14 H 2.888270 1.125020 1.803468 0.000000 15 C 3.452139 3.414144 2.610133 4.360446 0.000000 16 C 3.710425 3.661692 3.276154 4.742202 1.496677 17 C 3.277100 3.933083 3.712843 5.054295 2.303860 18 C 2.610551 3.889780 3.457818 4.915951 2.273727 19 O 2.792876 3.593805 2.797515 4.506867 1.410062 20 H 4.558841 4.082412 3.816363 5.099871 2.268259 21 H 3.819784 4.569586 4.561368 5.679887 3.379155 22 O 4.194989 3.733612 2.758139 4.465784 1.217136 23 O 2.761309 4.553142 4.202646 5.478753 3.403963 16 17 18 19 20 16 C 0.000000 17 C 1.349209 0.000000 18 C 2.303865 1.496682 0.000000 19 O 2.356288 2.356288 1.410065 0.000000 20 H 1.090373 2.216230 3.379162 3.383440 0.000000 21 H 2.216229 1.090373 2.268264 3.383442 2.759215 22 O 2.508540 3.505612 3.403965 2.240293 2.929696 23 O 3.505617 2.508546 1.217134 2.240294 4.565795 21 22 23 21 H 0.000000 22 O 4.565788 0.000000 23 O 2.929707 4.444490 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1131645 0.7050731 0.5874346 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.2746532526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000095 0.000001 0.000016 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912374859320E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=6.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.75D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.55D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.54D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793630 0.000003969 -0.000424757 2 6 -0.000948320 0.000003078 -0.000512390 3 6 -0.000951643 0.000001761 -0.000513833 4 6 -0.000799427 0.000000447 -0.000427456 5 1 -0.000070373 0.000000573 -0.000037864 6 1 -0.000092096 0.000000726 -0.000051477 7 1 -0.000092598 -0.000000309 -0.000051734 8 1 -0.000071261 -0.000000212 -0.000038274 9 6 -0.000514006 0.000003327 -0.000256558 10 1 -0.000020274 -0.000000256 -0.000030163 11 1 -0.000045395 -0.000001344 0.000003102 12 6 -0.000511907 0.000000057 -0.000255650 13 1 -0.000045115 0.000002001 0.000003057 14 1 -0.000020150 0.000000096 -0.000029985 15 6 0.000531809 0.000005846 0.000278719 16 6 0.001630654 -0.000016039 0.001009064 17 6 0.001631462 0.000008679 0.001009704 18 6 0.000532255 -0.000008883 0.000279236 19 8 -0.000158865 -0.000000342 -0.000205063 20 1 0.000205927 0.000012291 0.000108216 21 1 0.000206051 -0.000013273 0.000108335 22 8 0.000198488 0.000022154 0.000017627 23 8 0.000198412 -0.000024347 0.000018144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631462 RMS 0.000434060 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.006460841 at pt 72 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 9.55266 # 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 -1.919618 -1.404718 -0.421865 2 6 0 -2.489174 -0.715269 0.579490 3 6 0 -2.482911 0.732932 0.576421 4 6 0 -1.907613 1.413180 -0.427941 5 1 0 -1.928753 -2.506220 -0.438382 6 1 0 -2.988307 -1.218551 1.420733 7 1 0 -2.977511 1.244075 1.415599 8 1 0 -1.907257 2.514643 -0.449152 9 6 0 -1.237825 0.759778 -1.577349 10 1 0 -1.725005 1.128476 -2.522004 11 1 0 -0.169691 1.120951 -1.608891 12 6 0 -1.243939 -0.762014 -1.573852 13 1 0 -0.178728 -1.131911 -1.603055 14 1 0 -1.733485 -1.131100 -2.517127 15 6 0 1.565231 -1.140174 0.350796 16 6 0 0.755764 -0.674419 1.520411 17 6 0 0.759318 0.674743 1.518844 18 6 0 1.571270 1.133513 0.348186 19 8 0 2.047360 -0.005389 -0.333339 20 1 0 0.270113 -1.377457 2.197755 21 1 0 0.277364 1.381900 2.194540 22 8 0 1.868729 -2.226876 -0.105659 23 8 0 1.880594 2.217534 -0.110722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342552 0.000000 3 C 2.425577 1.448218 0.000000 4 C 2.817930 2.425578 1.342554 0.000000 5 H 1.101664 2.134863 3.439334 3.919471 0.000000 6 H 2.138206 1.100053 2.185537 3.392861 2.497409 7 H 3.392863 2.185539 1.100053 2.138205 4.312987 8 H 3.919475 3.439340 2.134870 1.101667 5.020920 9 C 2.546572 2.897171 2.487908 1.482123 3.527233 10 H 3.296290 3.688172 3.214205 2.121202 4.194521 11 H 3.293976 3.679772 3.205798 2.121418 4.197709 12 C 1.482121 2.487906 2.897169 2.546575 2.191008 13 H 2.121398 3.205504 3.679269 3.293543 2.511528 14 H 2.121234 3.214502 3.688671 3.296723 2.500053 15 C 3.579268 4.083018 4.466194 4.380262 3.833641 16 C 3.385770 3.378849 3.655239 3.904833 3.794601 17 C 3.907327 3.656120 3.376921 3.383457 4.601628 18 C 4.384278 4.467516 4.080312 3.575362 5.110431 19 O 4.207477 4.681594 4.679331 4.202748 4.698368 20 H 3.414392 3.266640 3.829048 4.407315 3.613631 21 H 4.408803 3.828868 3.264749 3.413577 5.188131 22 O 3.889409 4.663229 5.306833 5.254963 3.822251 23 O 5.259195 5.307786 4.660084 3.885630 6.077198 6 7 8 9 10 6 H 0.000000 7 H 2.462655 0.000000 8 H 4.312989 2.497415 0.000000 9 C 3.995807 3.495539 2.191008 0.000000 10 H 4.759164 4.133624 2.500277 1.125013 0.000000 11 H 4.753577 4.128748 2.511277 1.127985 1.803562 12 C 3.495538 3.995809 3.527240 1.521809 2.168956 13 H 4.128502 4.752975 4.197221 2.168141 2.888735 14 H 4.133881 4.759769 4.195016 2.168936 2.259597 15 C 4.678206 5.239748 5.104486 3.896753 4.921931 16 C 3.784717 4.198685 4.597932 3.953156 5.074028 17 C 4.199866 3.781361 3.790628 3.685406 4.765100 18 C 5.241403 4.673651 3.826672 3.426132 4.370749 19 O 5.468680 5.465279 4.690732 3.595202 4.506289 20 H 3.353552 4.246324 5.186087 4.592719 5.704062 21 H 4.245671 3.349621 3.611757 4.112175 5.130252 22 O 5.190124 6.152055 6.071084 4.553752 5.478324 23 O 6.152904 5.184445 3.814528 3.741735 4.472211 11 12 13 14 15 11 H 0.000000 12 C 2.168132 0.000000 13 H 2.252888 1.127986 0.000000 14 H 2.888266 1.125010 1.803552 0.000000 15 C 3.458759 3.426180 2.618968 4.371109 0.000000 16 C 3.724561 3.685234 3.292205 4.765148 1.496718 17 C 3.293157 3.955007 3.726953 5.075845 2.303857 18 C 2.619400 3.900341 3.464388 4.925435 2.273697 19 O 2.794814 3.597778 2.799410 4.508985 1.410045 20 H 4.574498 4.110492 3.835089 5.128861 2.268235 21 H 3.838495 4.594726 4.577007 5.706005 3.379179 22 O 4.197953 3.740336 2.762828 4.471225 1.217121 23 O 2.765985 4.558636 4.205550 5.483221 3.403918 16 17 18 19 20 16 C 0.000000 17 C 1.349168 0.000000 18 C 2.303863 1.496722 0.000000 19 O 2.356313 2.356313 1.410048 0.000000 20 H 1.090374 2.216251 3.379185 3.383432 0.000000 21 H 2.216250 1.090374 2.268240 3.383434 2.759369 22 O 2.508569 3.505596 3.403921 2.240257 2.929642 23 O 3.505600 2.508575 1.217119 2.240258 4.565816 21 22 23 21 H 0.000000 22 O 4.565810 0.000000 23 O 2.929652 4.444429 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1115390 0.7003248 0.5845936 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.7947814494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000078 0.000001 0.000023 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.915231013759E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.48D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.53D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.88D-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 -0.000742170 0.000004414 -0.000394494 2 6 -0.000922171 0.000002395 -0.000497734 3 6 -0.000925421 0.000002246 -0.000499118 4 6 -0.000747813 -0.000000299 -0.000397099 5 1 -0.000064876 0.000000510 -0.000034722 6 1 -0.000090781 0.000000782 -0.000051164 7 1 -0.000091268 -0.000000382 -0.000051418 8 1 -0.000065743 -0.000000176 -0.000035119 9 6 -0.000460381 0.000003335 -0.000224584 10 1 -0.000015944 -0.000000401 -0.000027152 11 1 -0.000041117 -0.000001230 0.000005424 12 6 -0.000458361 -0.000000217 -0.000223740 13 1 -0.000040844 0.000001854 0.000005373 14 1 -0.000015830 0.000000232 -0.000026984 15 6 0.000498402 0.000006053 0.000261120 16 6 0.001566926 -0.000015976 0.000952164 17 6 0.001567761 0.000008928 0.000952782 18 6 0.000498961 -0.000008906 0.000261644 19 8 -0.000185381 -0.000000227 -0.000200440 20 1 0.000198394 0.000012558 0.000100691 21 1 0.000198520 -0.000013514 0.000100799 22 8 0.000169441 0.000022470 0.000011576 23 8 0.000169695 -0.000024450 0.000012195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567761 RMS 0.000413235 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.006920408 at pt 72 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 9.81809 # 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 -1.927832 -1.404683 -0.426197 2 6 0 -2.499547 -0.715233 0.573894 3 6 0 -2.493322 0.732948 0.570808 4 6 0 -1.915891 1.413190 -0.432301 5 1 0 -1.937247 -2.506168 -0.442901 6 1 0 -3.000659 -1.218495 1.413965 7 1 0 -2.989932 1.244077 1.408801 8 1 0 -1.915869 2.514637 -0.453723 9 6 0 -1.242804 0.759793 -1.579752 10 1 0 -1.727104 1.128496 -2.525874 11 1 0 -0.174535 1.120880 -1.607962 12 6 0 -1.248896 -0.761995 -1.576245 13 1 0 -0.183540 -1.131761 -1.602132 14 1 0 -1.735568 -1.131144 -2.520972 15 6 0 1.570830 -1.140178 0.353558 16 6 0 0.773098 -0.674439 1.531264 17 6 0 0.776661 0.674686 1.529704 18 6 0 1.576877 1.133484 0.350955 19 8 0 2.045951 -0.005392 -0.335428 20 1 0 0.294798 -1.377579 2.213716 21 1 0 0.302071 1.381916 2.210518 22 8 0 1.870129 -2.226856 -0.105680 23 8 0 1.881998 2.217498 -0.110738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342528 0.000000 3 C 2.425544 1.448198 0.000000 4 C 2.817904 2.425545 1.342529 0.000000 5 H 1.101652 2.134831 3.439288 3.919431 0.000000 6 H 2.138182 1.100048 2.185506 3.392814 2.497379 7 H 3.392816 2.185507 1.100048 2.138181 4.312921 8 H 3.919435 3.439293 2.134838 1.101655 5.020862 9 C 2.546548 2.897118 2.487855 1.482099 3.527206 10 H 3.296351 3.688437 3.214497 2.121259 4.194487 11 H 3.293795 3.679332 3.205355 2.121307 4.197618 12 C 1.482097 2.487853 2.897117 2.546551 2.190989 13 H 2.121288 3.205070 3.678844 3.293375 2.511632 14 H 2.121290 3.214785 3.688920 3.296771 2.499949 15 C 3.594248 4.098427 4.480304 4.392549 3.847971 16 C 3.414664 3.410049 3.684117 3.929943 3.820802 17 C 3.932379 3.684968 3.408176 3.412431 4.623235 18 C 4.396503 4.481595 4.095763 3.590425 5.121166 19 O 4.213930 4.689595 4.687367 4.209270 4.704391 20 H 3.451081 3.306976 3.863559 4.435871 3.648747 21 H 4.437327 3.863372 3.305152 3.450337 5.212713 22 O 3.899129 4.673425 5.315805 5.262183 3.832472 23 O 5.266357 5.316726 4.670312 3.895418 6.083583 6 7 8 9 10 6 H 0.000000 7 H 2.462601 0.000000 8 H 4.312923 2.497385 0.000000 9 C 3.995750 3.495488 2.190990 0.000000 10 H 4.759479 4.133976 2.500166 1.125005 0.000000 11 H 4.753072 4.128255 2.511388 1.127997 1.803633 12 C 3.495486 3.995751 3.527212 1.521804 2.168971 13 H 4.128017 4.752489 4.197144 2.168067 2.888711 14 H 4.134225 4.760065 4.194967 2.168952 2.259661 15 C 4.693518 5.253452 5.115315 3.906931 4.930962 16 C 3.814578 4.225648 4.619624 3.974833 5.095288 17 C 4.226781 3.811305 3.816951 3.708665 4.787744 18 C 5.255058 4.689031 3.841140 3.437713 4.380920 19 O 5.477250 5.473904 4.696866 3.598577 4.507738 20 H 3.394842 4.279068 5.210722 4.617681 5.729941 21 H 4.278395 3.391023 3.646984 4.140026 5.158991 22 O 5.201028 6.161268 6.077555 4.558871 5.482318 23 O 6.162070 5.195406 3.824882 3.747972 4.477101 11 12 13 14 15 11 H 0.000000 12 C 2.168058 0.000000 13 H 2.252666 1.127998 0.000000 14 H 2.888256 1.125003 1.803624 0.000000 15 C 3.465002 3.437734 2.627282 4.381242 0.000000 16 C 3.738438 3.708468 3.307940 4.787756 1.496756 17 C 3.308898 3.976663 3.740806 5.097087 2.303856 18 C 2.627728 3.910489 3.470583 4.934450 2.273671 19 O 2.796138 3.601123 2.800692 4.510411 1.410029 20 H 4.589967 4.138326 3.853561 5.157557 2.268216 21 H 3.856952 4.619678 4.592460 5.731880 3.379202 22 O 4.200576 3.746557 2.766976 4.476078 1.217107 23 O 2.770123 4.563725 4.208116 5.487205 3.403878 16 17 18 19 20 16 C 0.000000 17 C 1.349131 0.000000 18 C 2.303861 1.496760 0.000000 19 O 2.356336 2.356336 1.410032 0.000000 20 H 1.090375 2.216271 3.379207 3.383426 0.000000 21 H 2.216270 1.090375 2.268220 3.383427 2.759507 22 O 2.508597 3.505582 3.403880 2.240224 2.929597 23 O 3.505585 2.508602 1.217105 2.240224 4.565837 21 22 23 21 H 0.000000 22 O 4.565832 0.000000 23 O 2.929606 4.444373 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099876 0.6956775 0.5817865 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3259875221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000062 0.000001 0.000030 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.917948808668E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.42D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.52D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.94D-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 -0.000693856 0.000004864 -0.000366410 2 6 -0.000892480 0.000001687 -0.000481774 3 6 -0.000895645 0.000002744 -0.000483094 4 6 -0.000699331 -0.000001031 -0.000368917 5 1 -0.000059931 0.000000476 -0.000031917 6 1 -0.000088885 0.000000845 -0.000050598 7 1 -0.000089352 -0.000000469 -0.000050843 8 1 -0.000060771 -0.000000167 -0.000032300 9 6 -0.000411017 0.000003378 -0.000195335 10 1 -0.000011927 -0.000000528 -0.000024333 11 1 -0.000037231 -0.000001156 0.000007562 12 6 -0.000409078 -0.000000510 -0.000194546 13 1 -0.000036964 0.000001752 0.000007500 14 1 -0.000011825 0.000000352 -0.000024176 15 6 0.000466316 0.000006203 0.000244505 16 6 0.001502490 -0.000015867 0.000895895 17 6 0.001503316 0.000009123 0.000896474 18 6 0.000466951 -0.000008880 0.000245007 19 8 -0.000207279 -0.000000127 -0.000193153 20 1 0.000190721 0.000012767 0.000093305 21 1 0.000190842 -0.000013692 0.000093399 22 8 0.000142188 0.000022862 0.000006516 23 8 0.000142748 -0.000024627 0.000007233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503316 RMS 0.000392765 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 = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.007411693 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 10.08352 # 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 -1.935912 -1.404648 -0.430436 2 6 0 -2.510098 -0.715197 0.568207 3 6 0 -2.503909 0.732965 0.565106 4 6 0 -1.924037 1.413199 -0.436568 5 1 0 -1.945513 -2.506119 -0.447279 6 1 0 -3.013382 -1.218441 1.406984 7 1 0 -3.002723 1.244082 1.401790 8 1 0 -1.924254 2.514632 -0.458152 9 6 0 -1.247473 0.759806 -1.581946 10 1 0 -1.728771 1.128508 -2.529593 11 1 0 -0.179083 1.120819 -1.606706 12 6 0 -1.253542 -0.761976 -1.578430 13 1 0 -0.188056 -1.131620 -1.600884 14 1 0 -1.737220 -1.131181 -2.524666 15 6 0 1.576346 -1.140182 0.356270 16 6 0 0.790561 -0.674462 1.542032 17 6 0 0.794133 0.674631 1.540479 18 6 0 1.582401 1.133456 0.353673 19 8 0 2.044297 -0.005394 -0.337573 20 1 0 0.319684 -1.377694 2.229536 21 1 0 0.326979 1.381926 2.226353 22 8 0 1.871366 -2.226838 -0.105748 23 8 0 1.883243 2.217464 -0.110799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342505 0.000000 3 C 2.425512 1.448178 0.000000 4 C 2.817879 2.425513 1.342506 0.000000 5 H 1.101641 2.134799 3.439243 3.919391 0.000000 6 H 2.138159 1.100043 2.185476 3.392770 2.497348 7 H 3.392772 2.185478 1.100044 2.138159 4.312859 8 H 3.919395 3.439248 2.134806 1.101644 5.020808 9 C 2.546524 2.897071 2.487807 1.482077 3.527179 10 H 3.296399 3.688644 3.214725 2.121305 4.194463 11 H 3.293637 3.678972 3.204998 2.121220 4.197526 12 C 1.482075 2.487805 2.897069 2.546527 2.190972 13 H 2.121202 3.204723 3.678500 3.293231 2.511714 14 H 2.121335 3.215003 3.689111 3.296805 2.499875 15 C 3.608990 4.113947 4.494528 4.404660 3.861989 16 C 3.443466 3.441562 3.713324 3.955026 3.846872 17 C 3.957405 3.714146 3.439744 3.441315 4.644783 18 C 4.408551 4.495786 4.111329 3.605252 5.131686 19 O 4.220023 4.697528 4.695336 4.215434 4.710014 20 H 3.487677 3.347623 3.898447 4.464468 3.683720 21 H 4.465892 3.898253 3.345866 3.487004 5.237310 22 O 3.908553 4.683642 5.324802 5.269194 3.842292 23 O 5.273311 5.325693 4.680566 3.904914 6.089731 6 7 8 9 10 6 H 0.000000 7 H 2.462552 0.000000 8 H 4.312861 2.497354 0.000000 9 C 3.995698 3.495440 2.190972 0.000000 10 H 4.759731 4.134257 2.500085 1.125000 0.000000 11 H 4.752654 4.127854 2.511476 1.128007 1.803694 12 C 3.495439 3.995699 3.527186 1.521799 2.168982 13 H 4.127624 4.752090 4.197067 2.167998 2.888681 14 H 4.134498 4.760296 4.194927 2.168964 2.259710 15 C 4.709111 5.267419 5.125930 3.916707 4.939531 16 C 3.845014 4.253173 4.641259 3.996242 5.116236 17 C 4.254258 3.841826 3.843145 3.731615 4.810046 18 C 5.268975 4.704694 3.855299 3.448828 4.390570 19 O 5.485898 5.482607 4.702602 3.601353 4.508517 20 H 3.436754 4.312454 5.235373 4.642443 5.755565 21 H 4.311761 3.433048 3.682070 4.167622 5.187423 22 O 5.212100 6.170632 6.083787 4.563591 5.485833 23 O 6.171390 5.206540 3.834840 3.753721 4.481410 11 12 13 14 15 11 H 0.000000 12 C 2.167990 0.000000 13 H 2.252464 1.128008 0.000000 14 H 2.888242 1.124997 1.803685 0.000000 15 C 3.470869 3.448822 2.635079 4.390853 0.000000 16 C 3.752039 3.731394 3.323343 4.810021 1.496792 17 C 3.324305 3.998050 3.754384 5.118017 2.303857 18 C 2.635540 3.920237 3.476403 4.943004 2.273648 19 O 2.796868 3.603870 2.801381 4.511168 1.410014 20 H 4.605224 4.165903 3.871753 5.185947 2.268201 21 H 3.875128 4.644430 4.607702 5.757499 3.379225 22 O 4.202859 3.752288 2.770587 4.480348 1.217094 23 O 2.773726 4.568416 4.210344 5.490713 3.403840 16 17 18 19 20 16 C 0.000000 17 C 1.349099 0.000000 18 C 2.303861 1.496795 0.000000 19 O 2.356357 2.356358 1.410018 0.000000 20 H 1.090377 2.216290 3.379229 3.383422 0.000000 21 H 2.216288 1.090377 2.268204 3.383423 2.759631 22 O 2.508624 3.505570 3.403843 2.240192 2.929559 23 O 3.505573 2.508628 1.217092 2.240193 4.565857 21 22 23 21 H 0.000000 22 O 4.565852 0.000000 23 O 2.929567 4.444321 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1085094 0.6911292 0.5790133 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.8681687864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000047 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.920530298286E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.71D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.37D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.51D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.01D-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 -0.000648172 0.000005313 -0.000340167 2 6 -0.000859882 0.000000985 -0.000464730 3 6 -0.000862936 0.000003218 -0.000465979 4 6 -0.000653470 -0.000001747 -0.000342579 5 1 -0.000055419 0.000000464 -0.000029380 6 1 -0.000086499 0.000000916 -0.000049808 7 1 -0.000086954 -0.000000563 -0.000050050 8 1 -0.000056233 -0.000000177 -0.000029751 9 6 -0.000365575 0.000003454 -0.000168562 10 1 -0.000008233 -0.000000642 -0.000021675 11 1 -0.000033706 -0.000001111 0.000009488 12 6 -0.000363728 -0.000000809 -0.000167839 13 1 -0.000033446 0.000001677 0.000009420 14 1 -0.000008142 0.000000463 -0.000021532 15 6 0.000435401 0.000006304 0.000228716 16 6 0.001437342 -0.000015722 0.000840316 17 6 0.001438148 0.000009285 0.000840829 18 6 0.000436085 -0.000008796 0.000229231 19 8 -0.000224928 -0.000000046 -0.000183700 20 1 0.000182946 0.000012930 0.000086062 21 1 0.000183057 -0.000013824 0.000086143 22 8 0.000116757 0.000023311 0.000002387 23 8 0.000117587 -0.000024881 0.000003162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438148 RMS 0.000372594 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 = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.007939076 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 10.34895 # 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 -1.943868 -1.404613 -0.434589 2 6 0 -2.520804 -0.715162 0.562438 3 6 0 -2.514653 0.732982 0.559320 4 6 0 -1.932060 1.413208 -0.440750 5 1 0 -1.953578 -2.506071 -0.451532 6 1 0 -3.026439 -1.218390 1.399804 7 1 0 -3.015850 1.244090 1.394578 8 1 0 -1.932442 2.514628 -0.462458 9 6 0 -1.251842 0.759820 -1.583938 10 1 0 -1.730007 1.128513 -2.533168 11 1 0 -0.183344 1.120766 -1.605120 12 6 0 -1.257889 -0.761958 -1.580412 13 1 0 -0.192285 -1.131486 -1.599308 14 1 0 -1.738442 -1.131213 -2.528214 15 6 0 1.581780 -1.140188 0.358934 16 6 0 0.808147 -0.674487 1.552709 17 6 0 0.811728 0.674578 1.551162 18 6 0 1.587843 1.133431 0.356343 19 8 0 2.042409 -0.005396 -0.339757 20 1 0 0.344759 -1.377802 2.245201 21 1 0 0.352076 1.381928 2.242033 22 8 0 1.872440 -2.226821 -0.105861 23 8 0 1.884327 2.217432 -0.110905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342484 0.000000 3 C 2.425482 1.448160 0.000000 4 C 2.817853 2.425483 1.342484 0.000000 5 H 1.101631 2.134769 3.439199 3.919354 0.000000 6 H 2.138138 1.100039 2.185449 3.392730 2.497318 7 H 3.392732 2.185451 1.100039 2.138138 4.312801 8 H 3.919357 3.439204 2.134775 1.101634 5.020756 9 C 2.546502 2.897027 2.487763 1.482056 3.527155 10 H 3.296437 3.688804 3.214903 2.121342 4.194448 11 H 3.293498 3.678676 3.204712 2.121152 4.197433 12 C 1.482054 2.487761 2.897026 2.546505 2.190955 13 H 2.121135 3.204447 3.678221 3.293106 2.511778 14 H 2.121371 3.215171 3.689254 3.296828 2.499825 15 C 3.623506 4.129559 4.508845 4.416605 3.875726 16 C 3.472179 3.473356 3.742832 3.980086 3.872830 17 C 3.982406 3.743624 3.471595 3.470110 4.666287 18 C 4.420433 4.510072 4.126988 3.619855 5.142013 19 O 4.225779 4.705384 4.703228 4.221260 4.715271 20 H 3.524176 3.388545 3.933681 4.493104 3.718564 21 H 4.494495 3.933480 3.386856 3.523575 5.261927 22 O 3.917690 4.693861 5.333806 5.276001 3.851738 23 O 5.280063 5.334668 4.690823 3.914126 6.095657 6 7 8 9 10 6 H 0.000000 7 H 2.462509 0.000000 8 H 4.312803 2.497323 0.000000 9 C 3.995650 3.495397 2.190956 0.000000 10 H 4.759932 4.134482 2.500028 1.124995 0.000000 11 H 4.752305 4.127528 2.511548 1.128016 1.803746 12 C 3.495395 3.995651 3.527161 1.521794 2.168990 13 H 4.127306 4.751762 4.196991 2.167934 2.888647 14 H 4.134714 4.760477 4.194895 2.168972 2.259747 15 C 4.724955 5.281623 5.136353 3.926091 4.947645 16 C 3.875985 4.281225 4.662851 4.017380 5.136869 17 C 4.282261 3.872882 3.869228 3.754256 4.832000 18 C 5.283130 4.720610 3.869179 3.459492 4.399708 19 O 5.494601 5.491367 4.707974 3.603558 4.508650 20 H 3.479236 4.346443 5.260046 4.666998 5.780924 21 H 4.345730 3.475644 3.717029 4.194953 5.215538 22 O 5.223310 6.180123 6.089797 4.567918 5.488872 23 O 6.180836 5.217816 3.844430 3.758992 4.485144 11 12 13 14 15 11 H 0.000000 12 C 2.167926 0.000000 13 H 2.252277 1.128016 0.000000 14 H 2.888224 1.124993 1.803737 0.000000 15 C 3.476360 3.459456 2.642365 4.399952 0.000000 16 C 3.765351 3.754011 3.338401 4.831940 1.496825 17 C 3.339366 4.019167 3.767674 5.138634 2.303858 18 C 2.642840 3.929594 3.481849 4.951106 2.273628 19 O 2.797027 3.606047 2.801500 4.511279 1.410000 20 H 4.620250 4.193217 3.889645 5.214022 2.268190 21 H 3.893003 4.668975 4.622714 5.782855 3.379246 22 O 4.204802 3.757537 2.773667 4.484041 1.217082 23 O 2.776801 4.572717 4.212234 5.493748 3.403806 16 17 18 19 20 16 C 0.000000 17 C 1.349070 0.000000 18 C 2.303862 1.496827 0.000000 19 O 2.356376 2.356377 1.410004 0.000000 20 H 1.090380 2.216307 3.379250 3.383419 0.000000 21 H 2.216306 1.090380 2.268193 3.383420 2.759742 22 O 2.508648 3.505559 3.403809 2.240162 2.929528 23 O 3.505562 2.508652 1.217080 2.240163 4.565875 21 22 23 21 H 0.000000 22 O 4.565872 0.000000 23 O 2.929535 4.444272 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071043 0.6866780 0.5762738 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4212219048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000032 0.000001 0.000041 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.922977370554E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.31D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.05D-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 -0.000604761 0.000005771 -0.000315509 2 6 -0.000824983 0.000000287 -0.000446836 3 6 -0.000827938 0.000003677 -0.000448021 4 6 -0.000609859 -0.000002455 -0.000317824 5 1 -0.000051268 0.000000465 -0.000027067 6 1 -0.000083716 0.000000992 -0.000048836 7 1 -0.000084149 -0.000000666 -0.000049071 8 1 -0.000052051 -0.000000199 -0.000027421 9 6 -0.000323751 0.000003557 -0.000144062 10 1 -0.000004861 -0.000000745 -0.000019156 11 1 -0.000030518 -0.000001091 0.000011193 12 6 -0.000321996 -0.000001116 -0.000143398 13 1 -0.000030262 0.000001630 0.000011118 14 1 -0.000004782 0.000000563 -0.000019027 15 6 0.000405594 0.000006354 0.000213682 16 6 0.001371668 -0.000015560 0.000785560 17 6 0.001372426 0.000009419 0.000786018 18 6 0.000406314 -0.000008682 0.000214168 19 8 -0.000238729 0.000000033 -0.000172554 20 1 0.000175114 0.000013063 0.000078979 21 1 0.000175213 -0.000013923 0.000079049 22 8 0.000093113 0.000023803 -0.000000908 23 8 0.000094182 -0.000025176 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372426 RMS 0.000352720 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 = 0.000000013 at pt 39 Maximum DWI gradient std dev = 0.008511034 at pt 72 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 10.61438 # 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 -1.951708 -1.404580 -0.438665 2 6 0 -2.531647 -0.715127 0.556592 3 6 0 -2.525535 0.732999 0.553457 4 6 0 -1.939967 1.413217 -0.444854 5 1 0 -1.961467 -2.506026 -0.455676 6 1 0 -3.039801 -1.218341 1.392434 7 1 0 -3.029283 1.244101 1.387177 8 1 0 -1.940455 2.514625 -0.466654 9 6 0 -1.255921 0.759833 -1.585731 10 1 0 -1.730816 1.128512 -2.536603 11 1 0 -0.187327 1.120718 -1.603200 12 6 0 -1.261944 -0.761940 -1.582197 13 1 0 -0.196235 -1.131359 -1.597400 14 1 0 -1.739237 -1.131241 -2.531624 15 6 0 1.587131 -1.140195 0.361552 16 6 0 0.825849 -0.674513 1.563286 17 6 0 0.829440 0.674526 1.561745 18 6 0 1.593203 1.133406 0.358967 19 8 0 2.040297 -0.005397 -0.341969 20 1 0 0.370018 -1.377905 2.260704 21 1 0 0.377356 1.381924 2.257549 22 8 0 1.873347 -2.226805 -0.106014 23 8 0 1.885248 2.217403 -0.111050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342464 0.000000 3 C 2.425454 1.448143 0.000000 4 C 2.817828 2.425455 1.342465 0.000000 5 H 1.101621 2.134739 3.439158 3.919317 0.000000 6 H 2.138119 1.100034 2.185424 3.392692 2.497288 7 H 3.392694 2.185426 1.100035 2.138118 4.312748 8 H 3.919321 3.439163 2.134745 1.101624 5.020707 9 C 2.546480 2.896987 2.487724 1.482036 3.527131 10 H 3.296467 3.688928 3.215040 2.121371 4.194440 11 H 3.293374 3.678433 3.204484 2.121101 4.197339 12 C 1.482035 2.487722 2.896986 2.546483 2.190940 13 H 2.121085 3.204229 3.677996 3.292998 2.511829 14 H 2.121399 3.215298 3.689361 3.296842 2.499796 15 C 3.637805 4.145245 4.523240 4.428388 3.889203 16 C 3.500804 3.505405 3.772615 4.005120 3.898689 17 C 4.007381 3.773377 3.503701 3.498817 4.687756 18 C 4.432153 4.524436 4.142723 3.634242 5.152163 19 O 4.231213 4.713152 4.711033 4.226766 4.720189 20 H 3.560577 3.429713 3.969236 4.521774 3.753291 21 H 4.523131 3.969028 3.428092 3.560049 5.286572 22 O 3.926545 4.704062 5.342800 5.282607 3.860832 23 O 5.286617 5.343635 4.701066 3.923061 6.101373 6 7 8 9 10 6 H 0.000000 7 H 2.462470 0.000000 8 H 4.312749 2.497293 0.000000 9 C 3.995606 3.495356 2.190940 0.000000 10 H 4.760094 4.134662 2.499990 1.124992 0.000000 11 H 4.752013 4.127263 2.511607 1.128023 1.803791 12 C 3.495355 3.995607 3.527137 1.521789 2.168995 13 H 4.127049 4.751491 4.196914 2.167874 2.888609 14 H 4.134886 4.760617 4.194870 2.168978 2.259774 15 C 4.741025 5.296041 5.146600 3.935093 4.955310 16 C 3.907453 4.309772 4.684410 4.038245 5.157182 17 C 4.310758 3.904437 3.895213 3.776588 4.853604 18 C 5.297499 4.736755 3.882802 3.469714 4.408340 19 O 5.503342 5.500166 4.713008 3.605214 4.508155 20 H 3.522246 4.381005 5.284748 4.691339 5.806013 21 H 4.380270 3.518769 3.751872 4.222014 5.243330 22 O 5.234632 6.189717 6.095597 4.571858 5.491439 23 O 6.190388 5.229207 3.853672 3.763792 4.488308 11 12 13 14 15 11 H 0.000000 12 C 2.167867 0.000000 13 H 2.252102 1.128024 0.000000 14 H 2.888203 1.124990 1.803782 0.000000 15 C 3.481476 3.469649 2.649143 4.408544 0.000000 16 C 3.778362 3.776319 3.353103 4.853509 1.496855 17 C 3.354070 4.040012 3.780665 5.158930 2.303860 18 C 2.649632 3.938569 3.486922 4.958760 2.273610 19 O 2.796631 3.607675 2.801066 4.510764 1.409988 20 H 4.635031 4.220261 3.907223 5.241775 2.268182 21 H 3.910561 4.693305 4.637481 5.807938 3.379267 22 O 4.206407 3.762313 2.776221 4.487160 1.217070 23 O 2.779351 4.576634 4.213788 5.496315 3.403775 16 17 18 19 20 16 C 0.000000 17 C 1.349044 0.000000 18 C 2.303864 1.496857 0.000000 19 O 2.356394 2.356395 1.409992 0.000000 20 H 1.090383 2.216322 3.379271 3.383418 0.000000 21 H 2.216321 1.090383 2.268184 3.383419 2.759841 22 O 2.508670 3.505551 3.403779 2.240134 2.929503 23 O 3.505553 2.508674 1.217068 2.240135 4.565893 21 22 23 21 H 0.000000 22 O 4.565890 0.000000 23 O 2.929509 4.444227 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1057722 0.6823222 0.5735682 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9850614709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000016 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.925292059019E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.26D-08 Max=7.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.49D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.04D-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 -0.000563369 0.000006235 -0.000292251 2 6 -0.000788427 -0.000000395 -0.000428350 3 6 -0.000791258 0.000004112 -0.000429468 4 6 -0.000568260 -0.000003153 -0.000294459 5 1 -0.000047410 0.000000475 -0.000024935 6 1 -0.000080612 0.000001075 -0.000047719 7 1 -0.000081026 -0.000000774 -0.000047948 8 1 -0.000048162 -0.000000229 -0.000025276 9 6 -0.000285269 0.000003690 -0.000121638 10 1 -0.000001803 -0.000000845 -0.000016761 11 1 -0.000027640 -0.000001090 0.000012678 12 6 -0.000283609 -0.000001434 -0.000121039 13 1 -0.000027392 0.000001600 0.000012598 14 1 -0.000001736 0.000000663 -0.000016644 15 6 0.000376865 0.000006361 0.000199331 16 6 0.001305764 -0.000015395 0.000731862 17 6 0.001306475 0.000009545 0.000732259 18 6 0.000377602 -0.000008525 0.000199798 19 8 -0.000249107 0.000000099 -0.000160164 20 1 0.000167275 0.000013176 0.000072071 21 1 0.000167359 -0.000014002 0.000072127 22 8 0.000071239 0.000024332 -0.000003467 23 8 0.000072500 -0.000025524 -0.000002604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306475 RMS 0.000333183 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 = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.009143742 at pt 72 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 10.87981 # 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 -1.959436 -1.404547 -0.442666 2 6 0 -2.542613 -0.715093 0.550672 3 6 0 -2.536539 0.733017 0.547521 4 6 0 -1.947763 1.413226 -0.448884 5 1 0 -1.969193 -2.505983 -0.459720 6 1 0 -3.053444 -1.218294 1.384881 7 1 0 -3.042999 1.244113 1.379594 8 1 0 -1.948307 2.514623 -0.470751 9 6 0 -1.259714 0.759845 -1.587330 10 1 0 -1.731198 1.128506 -2.539902 11 1 0 -0.191037 1.120676 -1.600944 12 6 0 -1.265714 -0.761923 -1.583787 13 1 0 -0.199913 -1.131237 -1.595156 14 1 0 -1.739606 -1.131267 -2.534896 15 6 0 1.592399 -1.140202 0.364124 16 6 0 0.843664 -0.674541 1.573757 17 6 0 0.847263 0.674475 1.572222 18 6 0 1.598482 1.133383 0.361546 19 8 0 2.037970 -0.005398 -0.344197 20 1 0 0.395456 -1.378003 2.276035 21 1 0 0.402816 1.381914 2.272893 22 8 0 1.874086 -2.226791 -0.106207 23 8 0 1.886002 2.217376 -0.111234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342447 0.000000 3 C 2.425427 1.448126 0.000000 4 C 2.817804 2.425428 1.342447 0.000000 5 H 1.101611 2.134711 3.439119 3.919282 0.000000 6 H 2.138101 1.100030 2.185402 3.392658 2.497258 7 H 3.392660 2.185403 1.100030 2.138100 4.312697 8 H 3.919286 3.439123 2.134716 1.101614 5.020661 9 C 2.546460 2.896951 2.487688 1.482018 3.527108 10 H 3.296490 3.689024 3.215146 2.121396 4.194437 11 H 3.293264 3.678234 3.204303 2.121064 4.197247 12 C 1.482016 2.487686 2.896950 2.546462 2.190925 13 H 2.121049 3.204059 3.677816 3.292903 2.511870 14 H 2.121423 3.215393 3.689438 3.296850 2.499782 15 C 3.651892 4.160990 4.537699 4.440014 3.902436 16 C 3.529339 3.537685 3.802651 4.030126 3.924458 17 C 4.032328 3.803383 3.536037 3.527435 4.709196 18 C 4.443717 4.538865 4.158519 3.648419 5.162147 19 O 4.236339 4.720826 4.718745 4.231965 4.724788 20 H 3.596882 3.471107 4.005093 4.550476 3.787910 21 H 4.551797 4.004877 3.469551 3.596425 5.311247 22 O 3.935121 4.714229 5.351770 5.289016 3.869588 23 O 5.292973 5.352581 4.711279 3.931720 6.106888 6 7 8 9 10 6 H 0.000000 7 H 2.462436 0.000000 8 H 4.312699 2.497263 0.000000 9 C 3.995565 3.495319 2.190925 0.000000 10 H 4.760224 4.134807 2.499968 1.124990 0.000000 11 H 4.751769 4.127048 2.511657 1.128031 1.803829 12 C 3.495318 3.995566 3.527114 1.521784 2.168998 13 H 4.126844 4.751269 4.196839 2.167817 2.888567 14 H 4.135021 4.760724 4.194849 2.168982 2.259794 15 C 4.757300 5.310654 5.156681 3.943716 4.962529 16 C 3.939390 4.338788 4.705941 4.058834 5.177170 17 C 4.339723 3.936462 3.921109 3.798606 4.874851 18 C 5.312063 4.753107 3.896184 3.479501 4.416468 19 O 5.512107 5.508990 4.717724 3.606341 4.507049 20 H 3.565751 4.416116 5.309482 4.715461 5.830823 21 H 4.415358 3.562388 3.786607 4.248799 5.270790 22 O 5.246043 6.199395 6.101195 4.575415 5.493538 23 O 6.200026 5.240692 3.862582 3.768127 4.490902 11 12 13 14 15 11 H 0.000000 12 C 2.167811 0.000000 13 H 2.251938 1.128031 0.000000 14 H 2.888179 1.124988 1.803820 0.000000 15 C 3.486216 3.479405 2.655417 4.416634 0.000000 16 C 3.791060 3.798315 3.367437 4.874722 1.496883 17 C 3.368404 4.060580 3.793344 5.178901 2.303863 18 C 2.655919 3.947167 3.491620 4.965969 2.273595 19 O 2.795698 3.608773 2.800095 4.509637 1.409976 20 H 4.649553 4.247031 3.924472 5.269197 2.268176 21 H 3.927788 4.717416 4.651990 5.832743 3.379287 22 O 4.207672 3.766620 2.778251 4.489708 1.217059 23 O 2.781381 4.580169 4.215006 5.498416 3.403747 16 17 18 19 20 16 C 0.000000 17 C 1.349022 0.000000 18 C 2.303866 1.496884 0.000000 19 O 2.356410 2.356411 1.409980 0.000000 20 H 1.090387 2.216337 3.379290 3.383417 0.000000 21 H 2.216336 1.090387 2.268178 3.383418 2.759929 22 O 2.508691 3.505543 3.403751 2.240108 2.929482 23 O 3.505545 2.508694 1.217057 2.240109 4.565909 21 22 23 21 H 0.000000 22 O 4.565907 0.000000 23 O 2.929487 4.444185 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1045133 0.6780604 0.5708963 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.5596361737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000002 0.000000 0.000051 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.927476768977E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.20D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.48D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.05D-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 -0.000523878 0.000006709 -0.000270274 2 6 -0.000750750 -0.000001060 -0.000409506 3 6 -0.000753455 0.000004533 -0.000410554 4 6 -0.000528550 -0.000003849 -0.000272379 5 1 -0.000043818 0.000000493 -0.000022964 6 1 -0.000077279 0.000001162 -0.000046502 7 1 -0.000077671 -0.000000889 -0.000046723 8 1 -0.000044535 -0.000000266 -0.000023289 9 6 -0.000249878 0.000003845 -0.000101122 10 1 0.000000955 -0.000000937 -0.000014471 11 1 -0.000025050 -0.000001107 0.000013946 12 6 -0.000248315 -0.000001758 -0.000100580 13 1 -0.000024806 0.000001592 0.000013862 14 1 0.000001012 0.000000756 -0.000014369 15 6 0.000349222 0.000006325 0.000185652 16 6 0.001240021 -0.000015234 0.000679469 17 6 0.001240683 0.000009669 0.000679817 18 6 0.000349967 -0.000008349 0.000186078 19 8 -0.000256486 0.000000167 -0.000146946 20 1 0.000159484 0.000013282 0.000065357 21 1 0.000159552 -0.000014073 0.000065405 22 8 0.000051078 0.000024896 -0.000005387 23 8 0.000052498 -0.000025907 -0.000004521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240683 RMS 0.000314047 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 = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.009844128 at pt 72 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 11.14524 # 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 -1.967055 -1.404515 -0.446597 2 6 0 -2.553688 -0.715060 0.544681 3 6 0 -2.547654 0.733036 0.541513 4 6 0 -1.955453 1.413235 -0.452844 5 1 0 -1.976770 -2.505941 -0.463674 6 1 0 -3.067350 -1.218249 1.377152 7 1 0 -3.056977 1.244128 1.371833 8 1 0 -1.956012 2.514621 -0.474758 9 6 0 -1.263226 0.759857 -1.588734 10 1 0 -1.731154 1.128497 -2.543064 11 1 0 -0.194482 1.120638 -1.598347 12 6 0 -1.269203 -0.761906 -1.585183 13 1 0 -0.203325 -1.131119 -1.592573 14 1 0 -1.739551 -1.131290 -2.538033 15 6 0 1.597582 -1.140211 0.366652 16 6 0 0.861585 -0.674571 1.584117 17 6 0 0.865194 0.674426 1.582587 18 6 0 1.603676 1.133362 0.364080 19 8 0 2.035435 -0.005398 -0.346432 20 1 0 0.421073 -1.378097 2.291189 21 1 0 0.428453 1.381899 2.288058 22 8 0 1.874653 -2.226777 -0.106436 23 8 0 1.886587 2.217350 -0.111454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342430 0.000000 3 C 2.425402 1.448111 0.000000 4 C 2.817780 2.425403 1.342431 0.000000 5 H 1.101602 2.134683 3.439081 3.919249 0.000000 6 H 2.138084 1.100025 2.185381 3.392626 2.497229 7 H 3.392628 2.185382 1.100026 2.138083 4.312650 8 H 3.919252 3.439085 2.134688 1.101604 5.020617 9 C 2.546440 2.896918 2.487655 1.482001 3.527087 10 H 3.296509 3.689096 3.215226 2.121416 4.194440 11 H 3.293166 3.678071 3.204162 2.121040 4.197155 12 C 1.481999 2.487653 2.896916 2.546443 2.190911 13 H 2.121026 3.203930 3.677672 3.292821 2.511903 14 H 2.121441 3.215461 3.689491 3.296852 2.499780 15 C 3.665770 4.176780 4.552209 4.451484 3.915438 16 C 3.557784 3.570176 3.832922 4.055101 3.950143 17 C 4.057242 3.833624 3.568585 3.555962 4.730611 18 C 4.455125 4.553346 4.174361 3.662389 5.171972 19 O 4.241166 4.728398 4.726355 4.236865 4.729086 20 H 3.633088 3.512708 4.041236 4.579206 3.822428 21 H 4.580491 4.041010 3.511218 3.632703 5.335956 22 O 3.943418 4.724347 5.360703 5.295224 3.878017 23 O 5.299131 5.361491 4.721446 3.940104 6.112207 6 7 8 9 10 6 H 0.000000 7 H 2.462405 0.000000 8 H 4.312651 2.497234 0.000000 9 C 3.995528 3.495285 2.190911 0.000000 10 H 4.760329 4.134924 2.499958 1.124988 0.000000 11 H 4.751564 4.126875 2.511699 1.128038 1.803861 12 C 3.495284 3.995529 3.527093 1.521780 2.169000 13 H 4.126681 4.751087 4.196766 2.167763 2.888522 14 H 4.135128 4.760806 4.194833 2.168985 2.259809 15 C 4.773761 5.325447 5.166604 3.951963 4.969302 16 C 3.971770 4.368250 4.727448 4.079140 5.196824 17 C 4.369133 3.968930 3.946922 3.820306 4.895733 18 C 5.326808 4.769647 3.909336 3.488856 4.424094 19 O 5.520884 5.517827 4.722141 3.606950 4.505342 20 H 3.609725 4.451754 5.334253 4.739358 5.855348 21 H 4.450973 3.606476 3.821241 4.275304 5.297910 22 O 5.257524 6.209142 6.106596 4.578589 5.495168 23 O 6.209733 5.252250 3.871167 3.771997 4.492926 11 12 13 14 15 11 H 0.000000 12 C 2.167757 0.000000 13 H 2.251781 1.128038 0.000000 14 H 2.888153 1.124986 1.803853 0.000000 15 C 3.490579 3.488729 2.661185 4.424220 0.000000 16 C 3.803436 3.819993 3.381394 4.895571 1.496908 17 C 3.382359 4.080866 3.805701 5.198539 2.303865 18 C 2.661701 3.955389 3.495942 4.972733 2.273582 19 O 2.794239 3.609355 2.798599 4.507911 1.409966 20 H 4.663804 4.273521 3.941380 5.296281 2.268173 21 H 3.944673 4.741301 4.666229 5.857261 3.379305 22 O 4.208599 3.770460 2.779759 4.491684 1.217049 23 O 2.782890 4.583324 4.215886 5.500051 3.403722 16 17 18 19 20 16 C 0.000000 17 C 1.349002 0.000000 18 C 2.303868 1.496909 0.000000 19 O 2.356424 2.356425 1.409970 0.000000 20 H 1.090390 2.216351 3.379308 3.383417 0.000000 21 H 2.216350 1.090390 2.268174 3.383419 2.760008 22 O 2.508709 3.505537 3.403726 2.240084 2.929464 23 O 3.505538 2.508712 1.217047 2.240085 4.565925 21 22 23 21 H 0.000000 22 O 4.565922 0.000000 23 O 2.929469 4.444147 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1033283 0.6738917 0.5682584 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1449367896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000013 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.929534420472E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.48D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.05D-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 -0.000486197 0.000007200 -0.000249482 2 6 -0.000712536 -0.000001711 -0.000390567 3 6 -0.000715121 0.000004939 -0.000391547 4 6 -0.000490632 -0.000004548 -0.000251474 5 1 -0.000040441 0.000000518 -0.000021125 6 1 -0.000073766 0.000001256 -0.000045208 7 1 -0.000074139 -0.000001011 -0.000045423 8 1 -0.000041122 -0.000000307 -0.000021435 9 6 -0.000217380 0.000004020 -0.000082378 10 1 0.000003432 -0.000001029 -0.000012283 11 1 -0.000022731 -0.000001131 0.000015016 12 6 -0.000215908 -0.000002089 -0.000081893 13 1 -0.000022493 0.000001593 0.000014926 14 1 0.000003478 0.000000852 -0.000012195 15 6 0.000322689 0.000006257 0.000172614 16 6 0.001174885 -0.000015085 0.000628664 17 6 0.001175490 0.000009802 0.000628951 18 6 0.000323429 -0.000008138 0.000173014 19 8 -0.000261272 0.000000219 -0.000133261 20 1 0.000151793 0.000013388 0.000058862 21 1 0.000151845 -0.000014146 0.000058902 22 8 0.000032582 0.000025487 -0.000006766 23 8 0.000034115 -0.000026336 -0.000005912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175490 RMS 0.000295400 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 = 0.000000021 at pt 44 Maximum DWI gradient std dev = 0.010625920 at pt 95 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 11.41067 # 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 -1.974567 -1.404483 -0.450460 2 6 0 -2.564862 -0.715027 0.538621 3 6 0 -2.558868 0.733054 0.535436 4 6 0 -1.963035 1.413244 -0.456735 5 1 0 -1.984206 -2.505901 -0.467542 6 1 0 -3.081503 -1.218206 1.369247 7 1 0 -3.071204 1.244144 1.363897 8 1 0 -1.963577 2.514620 -0.478679 9 6 0 -1.266459 0.759870 -1.589943 10 1 0 -1.730683 1.128485 -2.546089 11 1 0 -0.197662 1.120603 -1.595405 12 6 0 -1.272413 -0.761890 -1.586385 13 1 0 -0.206473 -1.131004 -1.589647 14 1 0 -1.739069 -1.131312 -2.541032 15 6 0 1.602679 -1.140220 0.369134 16 6 0 0.879610 -0.674602 1.594358 17 6 0 0.883227 0.674377 1.592832 18 6 0 1.608785 1.133341 0.366568 19 8 0 2.032697 -0.005397 -0.348667 20 1 0 0.446868 -1.378188 2.306159 21 1 0 0.454266 1.381880 2.303038 22 8 0 1.875045 -2.226765 -0.106701 23 8 0 1.887000 2.217327 -0.111709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342415 0.000000 3 C 2.425379 1.448097 0.000000 4 C 2.817758 2.425379 1.342415 0.000000 5 H 1.101592 2.134656 3.439045 3.919217 0.000000 6 H 2.138068 1.100021 2.185361 3.392596 2.497201 7 H 3.392599 2.185363 1.100022 2.138068 4.312606 8 H 3.919220 3.439050 2.134661 1.101595 5.020576 9 C 2.546422 2.896887 2.487625 1.481984 3.527067 10 H 3.296524 3.689150 3.215284 2.121432 4.194448 11 H 3.293077 3.677940 3.204056 2.121026 4.197064 12 C 1.481983 2.487623 2.896886 2.546424 2.190897 13 H 2.121013 3.203835 3.677561 3.292749 2.511931 14 H 2.121456 3.215508 3.689525 3.296850 2.499790 15 C 3.679438 4.192602 4.566759 4.462797 3.928213 16 C 3.586131 3.602861 3.863411 4.080039 3.975743 17 C 4.082119 3.864082 3.601326 3.584392 4.751998 18 C 4.466375 4.567866 4.190236 3.676150 5.181642 19 O 4.245700 4.735863 4.733858 4.241473 4.733092 20 H 3.669194 3.554503 4.077653 4.607962 3.856848 21 H 4.609209 4.077416 3.553079 3.668880 5.360700 22 O 3.951434 4.734403 5.369586 5.301231 3.886121 23 O 5.305088 5.370354 4.731554 3.948210 6.117330 6 7 8 9 10 6 H 0.000000 7 H 2.462377 0.000000 8 H 4.312607 2.497205 0.000000 9 C 3.995494 3.495254 2.190897 0.000000 10 H 4.760413 4.135017 2.499959 1.124987 0.000000 11 H 4.751392 4.126739 2.511736 1.128045 1.803889 12 C 3.495252 3.995495 3.527072 1.521775 2.169000 13 H 4.126555 4.750940 4.196694 2.167712 2.888475 14 H 4.135210 4.760866 4.194821 2.168986 2.259818 15 C 4.790393 5.340405 5.176372 3.959833 4.975626 16 C 4.004572 4.398139 4.748930 4.099158 5.216134 17 C 4.398971 4.001821 3.972650 3.841682 4.916240 18 C 5.341717 4.786360 3.922263 3.497777 4.431213 19 O 5.529663 5.526665 4.726267 3.607052 4.503041 20 H 3.654148 4.487907 5.359060 4.763023 5.879579 21 H 4.487101 3.651013 3.855777 4.301522 5.324683 22 O 5.269059 6.218942 6.111802 4.581380 5.496325 23 O 6.219496 5.263865 3.879432 3.775402 4.494376 11 12 13 14 15 11 H 0.000000 12 C 2.167707 0.000000 13 H 2.251632 1.128045 0.000000 14 H 2.888125 1.124985 1.803881 0.000000 15 C 3.494562 3.497620 2.666446 4.431301 0.000000 16 C 3.815477 3.841347 3.394962 4.916047 1.496931 17 C 3.395924 4.100863 3.817725 5.217834 2.303869 18 C 2.666975 3.963235 3.499885 4.979049 2.273571 19 O 2.792263 3.609429 2.796587 4.505593 1.409956 20 H 4.677775 4.299727 3.957936 5.323019 2.268170 21 H 3.961204 4.764954 4.680188 5.881486 3.379323 22 O 4.209184 3.773833 2.780744 4.493084 1.217039 23 O 2.783877 4.586098 4.216426 5.501215 3.403699 16 17 18 19 20 16 C 0.000000 17 C 1.348985 0.000000 18 C 2.303871 1.496932 0.000000 19 O 2.356436 2.356437 1.409961 0.000000 20 H 1.090395 2.216364 3.379326 3.383417 0.000000 21 H 2.216363 1.090395 2.268171 3.383419 2.760080 22 O 2.508725 3.505531 3.403703 2.240062 2.929449 23 O 3.505532 2.508728 1.217036 2.240063 4.565939 21 22 23 21 H 0.000000 22 O 4.565937 0.000000 23 O 2.929454 4.444111 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1022179 0.6698157 0.5656552 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7410016325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000029 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.931468517562E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.10D-08 Max=7.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.06D-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 -0.000450313 0.000007714 -0.000229821 2 6 -0.000674245 -0.000002365 -0.000371745 3 6 -0.000676687 0.000005352 -0.000372657 4 6 -0.000454521 -0.000005258 -0.000231707 5 1 -0.000037271 0.000000546 -0.000019413 6 1 -0.000070154 0.000001356 -0.000043884 7 1 -0.000070502 -0.000001140 -0.000044090 8 1 -0.000037919 -0.000000352 -0.000019705 9 6 -0.000187579 0.000004221 -0.000065269 10 1 0.000005648 -0.000001117 -0.000010186 11 1 -0.000020662 -0.000001174 0.000015898 12 6 -0.000186202 -0.000002425 -0.000064841 13 1 -0.000020429 0.000001612 0.000015805 14 1 0.000005683 0.000000945 -0.000010112 15 6 0.000297318 0.000006154 0.000160229 16 6 0.001110794 -0.000014956 0.000579685 17 6 0.001111356 0.000009945 0.000579932 18 6 0.000298046 -0.000007899 0.000160595 19 8 -0.000263875 0.000000268 -0.000119404 20 1 0.000144248 0.000013501 0.000052601 21 1 0.000144291 -0.000014224 0.000052636 22 8 0.000015678 0.000026107 -0.000007685 23 8 0.000017298 -0.000026810 -0.000006863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111356 RMS 0.000277328 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 = 0.000000023 at pt 45 Maximum DWI gradient std dev = 0.011495019 at pt 95 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 11.67610 # 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 -1.981972 -1.404453 -0.454255 2 6 0 -2.576126 -0.714995 0.532492 3 6 0 -2.570172 0.733073 0.529291 4 6 0 -1.970511 1.413253 -0.460559 5 1 0 -1.991504 -2.505863 -0.471329 6 1 0 -3.095889 -1.218165 1.361168 7 1 0 -3.085664 1.244161 1.355787 8 1 0 -1.971006 2.514620 -0.482519 9 6 0 -1.269413 0.759881 -1.590957 10 1 0 -1.729781 1.128470 -2.548975 11 1 0 -0.200580 1.120572 -1.592114 12 6 0 -1.275345 -0.761874 -1.587391 13 1 0 -0.209358 -1.130892 -1.586373 14 1 0 -1.738157 -1.131332 -2.543893 15 6 0 1.607687 -1.140230 0.371571 16 6 0 0.897734 -0.674635 1.604475 17 6 0 0.901360 0.674330 1.602954 18 6 0 1.613805 1.133322 0.369011 19 8 0 2.029760 -0.005396 -0.350897 20 1 0 0.472840 -1.378276 2.320941 21 1 0 0.480257 1.381858 2.317829 22 8 0 1.875257 -2.226754 -0.107001 23 8 0 1.887234 2.217306 -0.111998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342401 0.000000 3 C 2.425357 1.448084 0.000000 4 C 2.817736 2.425357 1.342401 0.000000 5 H 1.101584 2.134630 3.439012 3.919187 0.000000 6 H 2.138054 1.100017 2.185344 3.392569 2.497174 7 H 3.392572 2.185345 1.100018 2.138054 4.312565 8 H 3.919190 3.439016 2.134635 1.101586 5.020537 9 C 2.546404 2.896859 2.487598 1.481969 3.527048 10 H 3.296536 3.689187 3.215325 2.121446 4.194459 11 H 3.292997 3.677835 3.203979 2.121022 4.196974 12 C 1.481967 2.487596 2.896859 2.546406 2.190885 13 H 2.121011 3.203771 3.677477 3.292687 2.511954 14 H 2.121468 3.215536 3.689542 3.296844 2.499808 15 C 3.692892 4.208445 4.581336 4.473948 3.940762 16 C 3.614376 3.635723 3.894102 4.104933 4.001257 17 C 4.106951 3.894742 3.634244 3.612719 4.773356 18 C 4.477464 4.582415 4.206133 3.689698 5.191155 19 O 4.249945 4.743215 4.741248 4.245793 4.736813 20 H 3.705199 3.596482 4.114332 4.636738 3.891171 21 H 4.637946 4.114085 3.595122 3.704955 5.385478 22 O 3.959164 4.744384 5.378409 5.307032 3.893902 23 O 5.310841 5.379158 4.741589 3.956033 6.122258 6 7 8 9 10 6 H 0.000000 7 H 2.462353 0.000000 8 H 4.312566 2.497178 0.000000 9 C 3.995463 3.495225 2.190884 0.000000 10 H 4.760480 4.135090 2.499968 1.124987 0.000000 11 H 4.751250 4.126634 2.511768 1.128052 1.803913 12 C 3.495223 3.995464 3.527053 1.521771 2.168999 13 H 4.126461 4.750823 4.196624 2.167663 2.888426 14 H 4.135273 4.760908 4.194812 2.168986 2.259824 15 C 4.807183 5.355515 5.185985 3.967322 4.981494 16 C 4.037778 4.428440 4.770383 4.118877 5.235090 17 C 4.429221 4.035116 3.998293 3.862724 4.936361 18 C 5.356780 4.803231 3.934966 3.506263 4.437819 19 O 5.538434 5.535497 4.730109 3.606652 4.500150 20 H 3.699004 4.524561 5.383903 4.786451 5.903508 21 H 4.523731 3.695982 3.890217 4.327448 5.351098 22 O 5.280631 6.228783 6.116811 4.583783 5.497005 23 O 6.229302 5.275521 3.887377 3.778336 4.495244 11 12 13 14 15 11 H 0.000000 12 C 2.167658 0.000000 13 H 2.251488 1.128052 0.000000 14 H 2.888096 1.124985 1.803905 0.000000 15 C 3.498158 3.506074 2.671195 4.437869 0.000000 16 C 3.827172 3.862369 3.408128 4.936138 1.496952 17 C 3.409085 4.120561 3.829403 5.236774 2.303872 18 C 2.671735 3.970701 3.503444 4.984910 2.273561 19 O 2.789774 3.609001 2.794064 4.502684 1.409948 20 H 4.691453 4.325640 3.974129 5.349402 2.268169 21 H 3.977369 4.788368 4.693855 5.905407 3.379340 22 O 4.209424 3.776734 2.781200 4.493902 1.217029 23 O 2.784338 4.588486 4.216623 5.501905 3.403679 16 17 18 19 20 16 C 0.000000 17 C 1.348970 0.000000 18 C 2.303874 1.496953 0.000000 19 O 2.356447 2.356447 1.409952 0.000000 20 H 1.090399 2.216377 3.379343 3.383418 0.000000 21 H 2.216376 1.090399 2.268169 3.383419 2.760145 22 O 2.508740 3.505525 3.403683 2.240042 2.929436 23 O 3.505526 2.508742 1.217027 2.240042 4.565952 21 22 23 21 H 0.000000 22 O 4.565950 0.000000 23 O 2.929440 4.444079 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011831 0.6658322 0.5630871 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3479163175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000044 0.000000 0.000065 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.933283155033E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.06D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.46D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.08D-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 -0.000416234 0.000008254 -0.000211274 2 6 -0.000636297 -0.000003006 -0.000353240 3 6 -0.000638599 0.000005758 -0.000354070 4 6 -0.000420222 -0.000005983 -0.000213059 5 1 -0.000034294 0.000000580 -0.000017812 6 1 -0.000066482 0.000001462 -0.000042549 7 1 -0.000066811 -0.000001273 -0.000042749 8 1 -0.000034903 -0.000000400 -0.000018088 9 6 -0.000160321 0.000004440 -0.000049685 10 1 0.000007617 -0.000001209 -0.000008179 11 1 -0.000018835 -0.000001220 0.000016605 12 6 -0.000159039 -0.000002767 -0.000049314 13 1 -0.000018606 0.000001637 0.000016509 14 1 0.000007644 0.000001043 -0.000008119 15 6 0.000273147 0.000006023 0.000148523 16 6 0.001048186 -0.000014851 0.000532763 17 6 0.001048718 0.000010105 0.000532973 18 6 0.000273865 -0.000007647 0.000148852 19 8 -0.000264655 0.000000306 -0.000105652 20 1 0.000136901 0.000013624 0.000046597 21 1 0.000136931 -0.000014317 0.000046625 22 8 0.000000314 0.000026755 -0.000008221 23 8 0.000001976 -0.000027314 -0.000007439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048718 RMS 0.000259919 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 = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.012463967 at pt 95 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 11.94153 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989267 -1.404423 -0.457984 2 6 0 -2.587470 -0.714964 0.526295 3 6 0 -2.581557 0.733092 0.523078 4 6 0 -1.977878 1.413262 -0.464317 5 1 0 -1.998666 -2.505826 -0.475036 6 1 0 -3.110498 -1.218125 1.352915 7 1 0 -3.100348 1.244178 1.347503 8 1 0 -1.978301 2.514620 -0.486279 9 6 0 -1.272087 0.759893 -1.591772 10 1 0 -1.728445 1.128453 -2.551718 11 1 0 -0.203236 1.120543 -1.588469 12 6 0 -1.277996 -0.761858 -1.588200 13 1 0 -0.211982 -1.130782 -1.582747 14 1 0 -1.736813 -1.131351 -2.546612 15 6 0 1.612602 -1.140240 0.373961 16 6 0 0.915952 -0.674668 1.614463 17 6 0 0.919586 0.674283 1.612945 18 6 0 1.618733 1.133304 0.371407 19 8 0 2.026625 -0.005394 -0.353115 20 1 0 0.498990 -1.378362 2.335530 21 1 0 0.506425 1.381832 2.332425 22 8 0 1.875284 -2.226744 -0.107334 23 8 0 1.887286 2.217286 -0.112321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342388 0.000000 3 C 2.425337 1.448072 0.000000 4 C 2.817715 2.425337 1.342389 0.000000 5 H 1.101575 2.134606 3.438980 3.919158 0.000000 6 H 2.138041 1.100013 2.185328 3.392544 2.497148 7 H 3.392547 2.185329 1.100014 2.138041 4.312526 8 H 3.919161 3.438984 2.134610 1.101577 5.020500 9 C 2.546387 2.896834 2.487573 1.481954 3.527030 10 H 3.296546 3.689211 3.215351 2.121456 4.194474 11 H 3.292925 3.677755 3.203928 2.121027 4.196886 12 C 1.481953 2.487572 2.896833 2.546389 2.190872 13 H 2.121017 3.203733 3.677419 3.292634 2.511973 14 H 2.121478 3.215549 3.689544 3.296835 2.499834 15 C 3.706128 4.224295 4.595930 4.484933 3.953085 16 C 3.642510 3.668747 3.924982 4.129774 4.026679 17 C 4.131730 3.925590 3.667325 3.640935 4.794680 18 C 4.488387 4.596981 4.222039 3.703029 5.200511 19 O 4.253900 4.750445 4.748517 4.249823 4.740253 20 H 3.741099 3.638635 4.151263 4.665531 3.925398 21 H 4.666699 4.151005 3.637339 3.740924 5.410287 22 O 3.966601 4.754276 5.387159 5.312621 3.901357 23 O 5.316383 5.387891 4.751539 3.963565 6.126988 6 7 8 9 10 6 H 0.000000 7 H 2.462330 0.000000 8 H 4.312527 2.497152 0.000000 9 C 3.995434 3.495198 2.190872 0.000000 10 H 4.760531 4.135146 2.499985 1.124987 0.000000 11 H 4.751134 4.126557 2.511798 1.128061 1.803933 12 C 3.495197 3.995435 3.527034 1.521767 2.168997 13 H 4.126395 4.750733 4.196556 2.167616 2.888375 14 H 4.135317 4.760935 4.194806 2.168985 2.259826 15 C 4.824116 5.370766 5.195440 3.974424 4.986899 16 C 4.071370 4.459138 4.791803 4.138288 5.253679 17 C 4.459866 4.068798 4.023845 3.883423 4.956083 18 C 5.371984 4.820248 3.947444 3.514307 4.443905 19 O 5.547188 5.544312 4.733671 3.605751 4.496668 20 H 3.744278 4.561705 5.408778 4.809631 5.927122 21 H 4.560850 3.741368 3.924559 4.353072 5.377146 22 O 5.292227 6.238651 6.121621 4.585793 5.497202 23 O 6.239136 5.287204 3.894998 3.780795 4.495523 11 12 13 14 15 11 H 0.000000 12 C 2.167612 0.000000 13 H 2.251349 1.128060 0.000000 14 H 2.888065 1.124985 1.803925 0.000000 15 C 3.501363 3.514087 2.675425 4.443918 0.000000 16 C 3.838507 3.883047 3.420880 4.955831 1.496970 17 C 3.421831 4.139951 3.840723 5.255348 2.303876 18 C 2.675977 3.977781 3.506611 4.990310 2.273554 19 O 2.786775 3.608073 2.791031 4.499186 1.409940 20 H 4.704828 4.351254 3.989946 5.375420 2.268168 21 H 3.993157 4.811535 4.707219 5.929014 3.379357 22 O 4.209315 3.779157 2.781124 4.494130 1.217020 23 O 2.784267 4.590483 4.216473 5.502112 3.403661 16 17 18 19 20 16 C 0.000000 17 C 1.348957 0.000000 18 C 2.303878 1.496971 0.000000 19 O 2.356456 2.356457 1.409944 0.000000 20 H 1.090403 2.216389 3.379359 3.383418 0.000000 21 H 2.216388 1.090403 2.268168 3.383420 2.760205 22 O 2.508752 3.505520 3.403665 2.240023 2.929423 23 O 3.505521 2.508754 1.217018 2.240024 4.565964 21 22 23 21 H 0.000000 22 O 4.565963 0.000000 23 O 2.929428 4.444049 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1002252 0.6619417 0.5605553 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.9658062629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000059 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.934982976234E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.01D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.45D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.11D-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 -0.000384002 0.000008829 -0.000193827 2 6 -0.000599031 -0.000003652 -0.000335203 3 6 -0.000601223 0.000006175 -0.000335979 4 6 -0.000387740 -0.000006727 -0.000195492 5 1 -0.000031497 0.000000617 -0.000016318 6 1 -0.000062800 0.000001576 -0.000041231 7 1 -0.000063108 -0.000001414 -0.000041424 8 1 -0.000032071 -0.000000451 -0.000016579 9 6 -0.000135485 0.000004680 -0.000035547 10 1 0.000009362 -0.000001301 -0.000006257 11 1 -0.000017234 -0.000001275 0.000017156 12 6 -0.000134290 -0.000003115 -0.000035230 13 1 -0.000017008 0.000001671 0.000017059 14 1 0.000009380 0.000001142 -0.000006212 15 6 0.000250236 0.000005863 0.000137497 16 6 0.000987465 -0.000014771 0.000488086 17 6 0.000987960 0.000010281 0.000488260 18 6 0.000250937 -0.000007371 0.000137793 19 8 -0.000263952 0.000000343 -0.000092186 20 1 0.000129785 0.000013762 0.000040859 21 1 0.000129806 -0.000014425 0.000040885 22 8 -0.000013584 0.000027432 -0.000008415 23 8 -0.000011906 -0.000027868 -0.000007695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987960 RMS 0.000243252 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 = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.013545110 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 12.20696 # 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 -1.996450 -1.404394 -0.461646 2 6 0 -2.598887 -0.714933 0.520030 3 6 0 -2.593015 0.733111 0.516796 4 6 0 -1.985133 1.413272 -0.468007 5 1 0 -2.005693 -2.505790 -0.478666 6 1 0 -3.125320 -1.218086 1.344486 7 1 0 -3.115245 1.244197 1.339042 8 1 0 -1.985461 2.514622 -0.489960 9 6 0 -1.274478 0.759905 -1.592387 10 1 0 -1.726670 1.128435 -2.554314 11 1 0 -0.205630 1.120517 -1.584464 12 6 0 -1.280365 -0.761843 -1.588808 13 1 0 -0.214343 -1.130674 -1.578763 14 1 0 -1.735030 -1.131369 -2.549184 15 6 0 1.617420 -1.140251 0.376304 16 6 0 0.934261 -0.674703 1.624315 17 6 0 0.937903 0.674236 1.622800 18 6 0 1.623565 1.133287 0.373756 19 8 0 2.023295 -0.005392 -0.355318 20 1 0 0.525318 -1.378446 2.349920 21 1 0 0.532771 1.381803 2.346822 22 8 0 1.875121 -2.226734 -0.107700 23 8 0 1.887150 2.217269 -0.112677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342377 0.000000 3 C 2.425318 1.448060 0.000000 4 C 2.817695 2.425318 1.342377 0.000000 5 H 1.101567 2.134582 3.438950 3.919130 0.000000 6 H 2.138030 1.100010 2.185313 3.392521 2.497124 7 H 3.392524 2.185314 1.100010 2.138029 4.312490 8 H 3.919133 3.438953 2.134587 1.101569 5.020466 9 C 2.546371 2.896811 2.487551 1.481940 3.527012 10 H 3.296553 3.689222 3.215362 2.121465 4.194492 11 H 3.292860 3.677697 3.203901 2.121040 4.196799 12 C 1.481939 2.487549 2.896810 2.546373 2.190861 13 H 2.121032 3.203720 3.677383 3.292588 2.511990 14 H 2.121484 3.215547 3.689534 3.296824 2.499868 15 C 3.719138 4.240142 4.610530 4.495745 3.965176 16 C 3.670524 3.701918 3.956035 4.154552 4.052004 17 C 4.156446 3.956612 3.700553 3.669031 4.815962 18 C 4.499137 4.611553 4.237942 3.716135 5.209705 19 O 4.257564 4.757547 4.755658 4.253563 4.743411 20 H 3.776889 3.680952 4.188438 4.694333 3.959523 21 H 4.695460 4.188169 3.679719 3.776783 5.435123 22 O 3.973737 4.764068 5.395825 5.317991 3.908480 23 O 5.321707 5.396541 4.761390 3.970799 6.131514 6 7 8 9 10 6 H 0.000000 7 H 2.462310 0.000000 8 H 4.312491 2.497127 0.000000 9 C 3.995408 3.495174 2.190861 0.000000 10 H 4.760570 4.135187 2.500009 1.124987 0.000000 11 H 4.751042 4.126506 2.511825 1.128069 1.803949 12 C 3.495173 3.995409 3.527017 1.521764 2.168995 13 H 4.126355 4.750667 4.196490 2.167571 2.888322 14 H 4.135347 4.760947 4.194803 2.168983 2.259825 15 C 4.841179 5.386147 5.204734 3.981132 4.991833 16 C 4.105333 4.490218 4.813182 4.157379 5.271887 17 C 4.490893 4.102851 4.049300 3.903767 4.975392 18 C 5.387317 4.837397 3.959692 3.521901 4.449460 19 O 5.555915 5.553100 4.736952 3.604348 4.492592 20 H 3.789956 4.599329 5.433682 4.832555 5.950412 21 H 4.598449 3.787160 3.958800 4.378387 5.402814 22 O 5.303831 6.248535 6.126228 4.587405 5.496906 23 O 6.248987 5.298898 3.902291 3.782769 4.495202 11 12 13 14 15 11 H 0.000000 12 C 2.167568 0.000000 13 H 2.251215 1.128069 0.000000 14 H 2.888034 1.124985 1.803942 0.000000 15 C 3.504169 3.521650 2.679130 4.449436 0.000000 16 C 3.849471 3.903373 3.433206 4.975113 1.496987 17 C 3.434149 4.159022 3.851672 5.273541 2.303879 18 C 2.679691 3.984468 3.509381 4.995238 2.273548 19 O 2.783267 3.606644 2.787490 4.495094 1.409933 20 H 4.717889 4.376559 4.005376 5.401059 2.268167 21 H 4.008555 4.834445 4.720269 5.952296 3.379373 22 O 4.208854 3.781095 2.780510 4.493758 1.217011 23 O 2.783658 4.592082 4.215970 5.501829 3.403645 16 17 18 19 20 16 C 0.000000 17 C 1.348945 0.000000 18 C 2.303881 1.496988 0.000000 19 O 2.356463 2.356464 1.409937 0.000000 20 H 1.090408 2.216401 3.379374 3.383418 0.000000 21 H 2.216400 1.090408 2.268167 3.383420 2.760261 22 O 2.508763 3.505516 3.403649 2.240007 2.929412 23 O 3.505516 2.508765 1.217009 2.240007 4.565975 21 22 23 21 H 0.000000 22 O 4.565975 0.000000 23 O 2.929416 4.444022 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0993454 0.6581448 0.5580608 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.5948280676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000075 0.000000 0.000074 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936573094863E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.57D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=7.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.44D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.13D-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 -0.000353615 0.000009435 -0.000177467 2 6 -0.000562751 -0.000004290 -0.000317782 3 6 -0.000564815 0.000006596 -0.000318492 4 6 -0.000357129 -0.000007494 -0.000179024 5 1 -0.000028882 0.000000659 -0.000014928 6 1 -0.000059147 0.000001696 -0.000039952 7 1 -0.000059434 -0.000001561 -0.000040138 8 1 -0.000029422 -0.000000504 -0.000015173 9 6 -0.000112951 0.000004937 -0.000022773 10 1 0.000010892 -0.000001394 -0.000004418 11 1 -0.000015850 -0.000001337 0.000017559 12 6 -0.000111847 -0.000003470 -0.000022507 13 1 -0.000015627 0.000001714 0.000017460 14 1 0.000010904 0.000001245 -0.000004388 15 6 0.000228631 0.000005681 0.000127173 16 6 0.000928963 -0.000014719 0.000445785 17 6 0.000929428 0.000010473 0.000445931 18 6 0.000229309 -0.000007074 0.000127441 19 8 -0.000262050 0.000000364 -0.000079151 20 1 0.000122933 0.000013915 0.000035401 21 1 0.000122946 -0.000014548 0.000035422 22 8 -0.000026075 0.000028133 -0.000008319 23 8 -0.000024408 -0.000028457 -0.000007661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929428 RMS 0.000227390 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 = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.014749065 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 12.47240 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003516 -1.404366 -0.465242 2 6 0 -2.610369 -0.714904 0.513696 3 6 0 -2.604537 0.733131 0.510446 4 6 0 -1.992272 1.413281 -0.471630 5 1 0 -2.012583 -2.505756 -0.482218 6 1 0 -3.140343 -1.218049 1.335879 7 1 0 -3.130345 1.244216 1.330405 8 1 0 -1.992484 2.514624 -0.493564 9 6 0 -1.276585 0.759917 -1.592797 10 1 0 -1.724451 1.128414 -2.556759 11 1 0 -0.207761 1.120493 -1.580097 12 6 0 -1.282449 -0.761828 -1.589213 13 1 0 -0.216441 -1.130569 -1.574417 14 1 0 -1.732805 -1.131386 -2.551605 15 6 0 1.622138 -1.140263 0.378599 16 6 0 0.952655 -0.674739 1.634026 17 6 0 0.956305 0.674191 1.632514 18 6 0 1.628297 1.133271 0.376055 19 8 0 2.019768 -0.005390 -0.357503 20 1 0 0.551824 -1.378528 2.364105 21 1 0 0.559294 1.381773 2.361013 22 8 0 1.874763 -2.226726 -0.108098 23 8 0 1.886820 2.217253 -0.113065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342366 0.000000 3 C 2.425301 1.448050 0.000000 4 C 2.817677 2.425301 1.342366 0.000000 5 H 1.101559 2.134560 3.438921 3.919104 0.000000 6 H 2.138019 1.100006 2.185299 3.392500 2.497100 7 H 3.392503 2.185300 1.100006 2.138019 4.312457 8 H 3.919107 3.438925 2.134564 1.101561 5.020433 9 C 2.546356 2.896789 2.487530 1.481927 3.526996 10 H 3.296558 3.689223 3.215361 2.121471 4.194512 11 H 3.292803 3.677659 3.203897 2.121062 4.196714 12 C 1.481926 2.487529 2.896789 2.546358 2.190850 13 H 2.121054 3.203730 3.677368 3.292550 2.512005 14 H 2.121489 3.215532 3.689512 3.296809 2.499907 15 C 3.731914 4.255971 4.625124 4.506377 3.977031 16 C 3.698408 3.735223 3.987248 4.179259 4.077223 17 C 4.181091 3.987794 3.733914 3.696997 4.837195 18 C 4.509706 4.626120 4.253829 3.729007 5.218732 19 O 4.260933 4.764511 4.762662 4.257007 4.746287 20 H 3.812562 3.723422 4.225846 4.723136 3.993542 21 H 4.724222 4.225564 3.722252 3.812525 5.459981 22 O 3.980563 4.773745 5.404395 5.323135 3.915264 23 O 5.326806 5.405097 4.771129 3.977724 6.135832 6 7 8 9 10 6 H 0.000000 7 H 2.462291 0.000000 8 H 4.312458 2.497104 0.000000 9 C 3.995384 3.495151 2.190849 0.000000 10 H 4.760596 4.135213 2.500038 1.124987 0.000000 11 H 4.750972 4.126479 2.511850 1.128079 1.803963 12 C 3.495150 3.995385 3.527000 1.521760 2.168992 13 H 4.126340 4.750624 4.196427 2.167528 2.888268 14 H 4.135361 4.760946 4.194801 2.168981 2.259822 15 C 4.858360 5.401645 5.213862 3.987440 4.996286 16 C 4.139651 4.521666 4.834513 4.176138 5.289701 17 C 4.522289 4.137259 4.074649 3.923746 4.994275 18 C 5.402768 4.854664 3.971704 3.529039 4.454474 19 O 5.564606 5.561853 4.739952 3.602442 4.487918 20 H 3.836027 4.637423 5.458609 4.855214 5.973365 21 H 4.636517 3.833342 3.992935 4.403382 5.428090 22 O 5.315430 6.258421 6.130627 4.588612 5.496112 23 O 6.258842 5.310588 3.909246 3.784252 4.494272 11 12 13 14 15 11 H 0.000000 12 C 2.167526 0.000000 13 H 2.251086 1.128078 0.000000 14 H 2.888001 1.124986 1.803955 0.000000 15 C 3.506570 3.528756 2.682301 4.454415 0.000000 16 C 3.860052 3.923333 3.445094 4.993969 1.497002 17 C 3.446027 4.177762 3.862241 5.291340 2.303883 18 C 2.682872 3.990754 3.511748 4.999687 2.273543 19 O 2.779250 3.604711 2.783440 4.490407 1.409926 20 H 4.730624 4.401545 4.020407 5.426307 2.268166 21 H 4.023554 4.857090 4.732994 5.975241 3.379388 22 O 4.208035 3.782541 2.779351 4.492777 1.217003 23 O 2.782504 4.593277 4.215112 5.501049 3.403630 16 17 18 19 20 16 C 0.000000 17 C 1.348935 0.000000 18 C 2.303884 1.497003 0.000000 19 O 2.356469 2.356470 1.409931 0.000000 20 H 1.090413 2.216413 3.379389 3.383419 0.000000 21 H 2.216412 1.090413 2.268166 3.383420 2.760313 22 O 2.508773 3.505511 3.403634 2.239992 2.929402 23 O 3.505511 2.508774 1.217000 2.239992 4.565986 21 22 23 21 H 0.000000 22 O 4.565986 0.000000 23 O 2.929405 4.443998 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0985451 0.6544421 0.5556049 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2351517894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000092 0.000000 0.000078 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.938058993800E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.36D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.55D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.93D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.43D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325108 0.000010079 -0.000162182 2 6 -0.000527678 -0.000004946 -0.000301085 3 6 -0.000529617 0.000007043 -0.000301729 4 6 -0.000328406 -0.000008280 -0.000163636 5 1 -0.000026439 0.000000704 -0.000013636 6 1 -0.000055542 0.000001823 -0.000038720 7 1 -0.000055810 -0.000001716 -0.000038899 8 1 -0.000026944 -0.000000561 -0.000013865 9 6 -0.000092646 0.000005212 -0.000011311 10 1 0.000012224 -0.000001490 -0.000002664 11 1 -0.000014673 -0.000001404 0.000017828 12 6 -0.000091621 -0.000003827 -0.000011096 13 1 -0.000014453 0.000001763 0.000017725 14 1 0.000012226 0.000001350 -0.000002649 15 6 0.000208351 0.000005469 0.000117562 16 6 0.000872954 -0.000014692 0.000405953 17 6 0.000873395 0.000010679 0.000406076 18 6 0.000209012 -0.000006763 0.000117794 19 8 -0.000259175 0.000000386 -0.000066641 20 1 0.000116371 0.000014080 0.000030230 21 1 0.000116378 -0.000014687 0.000030248 22 8 -0.000037212 0.000028861 -0.000007943 23 8 -0.000035585 -0.000029085 -0.000007360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873395 RMS 0.000212382 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 = 0.000000026 at pt 61 Maximum DWI gradient std dev = 0.016085760 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 12.73783 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010462 -1.404338 -0.468769 2 6 0 -2.621906 -0.714875 0.507294 3 6 0 -2.616116 0.733150 0.504028 4 6 0 -1.999291 1.413291 -0.475185 5 1 0 -2.019333 -2.505724 -0.485692 6 1 0 -3.155558 -1.218013 1.327095 7 1 0 -3.145636 1.244234 1.321589 8 1 0 -1.999369 2.514626 -0.497089 9 6 0 -1.278406 0.759929 -1.593001 10 1 0 -1.721788 1.128393 -2.559047 11 1 0 -0.209629 1.120472 -1.575364 12 6 0 -1.284247 -0.761812 -1.589412 13 1 0 -0.218278 -1.130464 -1.569709 14 1 0 -1.730137 -1.131402 -2.553871 15 6 0 1.626750 -1.140275 0.380844 16 6 0 0.971130 -0.674776 1.643591 17 6 0 0.974789 0.674145 1.642082 18 6 0 1.632924 1.133256 0.378305 19 8 0 2.016044 -0.005387 -0.359667 20 1 0 0.578505 -1.378610 2.378080 21 1 0 0.585993 1.381740 2.374993 22 8 0 1.874205 -2.226718 -0.108526 23 8 0 1.886290 2.217238 -0.113485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342357 0.000000 3 C 2.425285 1.448041 0.000000 4 C 2.817659 2.425285 1.342357 0.000000 5 H 1.101551 2.134538 3.438895 3.919080 0.000000 6 H 2.138010 1.100003 2.185286 3.392481 2.497078 7 H 3.392483 2.185288 1.100003 2.138010 4.312425 8 H 3.919083 3.438898 2.134542 1.101553 5.020402 9 C 2.546342 2.896770 2.487511 1.481915 3.526980 10 H 3.296562 3.689213 3.215348 2.121475 4.194536 11 H 3.292752 3.677640 3.203914 2.121090 4.196630 12 C 1.481914 2.487510 2.896770 2.546343 2.190839 13 H 2.121085 3.203761 3.677373 3.292519 2.512017 14 H 2.121491 3.215505 3.689479 3.296793 2.499951 15 C 3.744448 4.271772 4.639699 4.516820 3.988642 16 C 3.726153 3.768645 4.018605 4.203883 4.102327 17 C 4.205652 4.019121 3.767392 3.724823 4.858370 18 C 4.520087 4.640668 4.269687 3.741638 5.227585 19 O 4.264003 4.771328 4.769519 4.260153 4.748877 20 H 3.848112 3.766035 4.263474 4.751933 4.027448 21 H 4.752978 4.263181 3.764928 3.848143 5.484854 22 O 3.987070 4.783295 5.412857 5.328046 3.921701 23 O 5.331672 5.413547 4.780743 3.984332 6.139935 6 7 8 9 10 6 H 0.000000 7 H 2.462274 0.000000 8 H 4.312426 2.497082 0.000000 9 C 3.995361 3.495131 2.190839 0.000000 10 H 4.760610 4.135226 2.500073 1.124988 0.000000 11 H 4.750923 4.126474 2.511874 1.128089 1.803973 12 C 3.495130 3.995362 3.526984 1.521756 2.168988 13 H 4.126348 4.750603 4.196366 2.167487 2.888212 14 H 4.135362 4.760933 4.194801 2.168978 2.259816 15 C 4.875644 5.417246 5.222816 3.993340 5.000252 16 C 4.174305 4.553465 4.855786 4.194557 5.307107 17 C 4.554036 4.172004 4.099883 3.943350 5.012719 18 C 5.418323 4.872037 3.983472 3.535712 4.458941 19 O 5.573248 5.570558 4.742667 3.600030 4.482646 20 H 3.882472 4.675972 5.483550 4.877597 5.995968 21 H 4.675041 3.879900 4.026958 4.428048 5.452962 22 O 5.327007 6.268297 6.134810 4.589409 5.494814 23 O 6.268689 5.322261 3.915858 3.785237 4.492726 11 12 13 14 15 11 H 0.000000 12 C 2.167486 0.000000 13 H 2.250960 1.128089 0.000000 14 H 2.887967 1.124987 1.803966 0.000000 15 C 3.508563 3.535400 2.684936 4.458848 0.000000 16 C 3.870242 3.942919 3.456536 5.012388 1.497016 17 C 3.457457 4.196161 3.872419 5.308733 2.303887 18 C 2.685515 3.996634 3.513707 5.003650 2.273540 19 O 2.774725 3.602274 2.778884 4.485121 1.409921 20 H 4.743025 4.426204 4.035031 5.451154 2.268165 21 H 4.038143 4.879459 4.745387 5.997836 3.379402 22 O 4.206858 3.783489 2.777645 4.491181 1.216995 23 O 2.780803 4.594063 4.213895 5.499766 3.403618 16 17 18 19 20 16 C 0.000000 17 C 1.348927 0.000000 18 C 2.303888 1.497016 0.000000 19 O 2.356474 2.356475 1.409926 0.000000 20 H 1.090418 2.216425 3.379404 3.383418 0.000000 21 H 2.216424 1.090418 2.268165 3.383420 2.760362 22 O 2.508781 3.505508 3.403622 2.239978 2.929391 23 O 3.505507 2.508782 1.216992 2.239979 4.565997 21 22 23 21 H 0.000000 22 O 4.565996 0.000000 23 O 2.929395 4.443975 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0978254 0.6508343 0.5531886 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.8869390187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000108 0.000000 0.000083 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.939446410265E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.46D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.89D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.43D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.17D-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 -0.000298492 0.000010754 -0.000147977 2 6 -0.000493959 -0.000005596 -0.000285162 3 6 -0.000495783 0.000007495 -0.000285748 4 6 -0.000301583 -0.000009089 -0.000149331 5 1 -0.000024168 0.000000752 -0.000012442 6 1 -0.000052014 0.000001956 -0.000037547 7 1 -0.000052263 -0.000001874 -0.000037720 8 1 -0.000024642 -0.000000620 -0.000012656 9 6 -0.000074488 0.000005507 -0.000001116 10 1 0.000013361 -0.000001589 -0.000000996 11 1 -0.000013695 -0.000001475 0.000017965 12 6 -0.000073548 -0.000004188 -0.000000950 13 1 -0.000013475 0.000001818 0.000017862 14 1 0.000013355 0.000001458 -0.000000996 15 6 0.000189448 0.000005255 0.000108665 16 6 0.000819646 -0.000014693 0.000368633 17 6 0.000820063 0.000010902 0.000368733 18 6 0.000190077 -0.000006456 0.000108862 19 8 -0.000255525 0.000000404 -0.000054704 20 1 0.000110114 0.000014259 0.000025348 21 1 0.000110116 -0.000014841 0.000025362 22 8 -0.000047060 0.000029592 -0.000007293 23 8 -0.000045485 -0.000029730 -0.000006789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820063 RMS 0.000198258 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 = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.017569879 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 13.00326 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017284 -1.404312 -0.472229 2 6 0 -2.633488 -0.714847 0.500822 3 6 0 -2.627740 0.733169 0.497540 4 6 0 -2.006186 1.413301 -0.478672 5 1 0 -2.025940 -2.505692 -0.489090 6 1 0 -3.170949 -1.217979 1.318130 7 1 0 -3.161106 1.244253 1.312594 8 1 0 -2.006112 2.514630 -0.500537 9 6 0 -1.279940 0.759941 -1.592997 10 1 0 -1.718681 1.128370 -2.561174 11 1 0 -0.211238 1.120453 -1.570267 12 6 0 -1.285760 -0.761797 -1.589404 13 1 0 -0.219854 -1.130362 -1.564639 14 1 0 -1.727026 -1.131416 -2.555977 15 6 0 1.631255 -1.140287 0.383040 16 6 0 0.989681 -0.674814 1.653005 17 6 0 0.993349 0.674100 1.651498 18 6 0 1.637443 1.133242 0.380505 19 8 0 2.012123 -0.005383 -0.361806 20 1 0 0.605361 -1.378692 2.391839 21 1 0 0.612867 1.381705 2.388757 22 8 0 1.873443 -2.226710 -0.108983 23 8 0 1.885558 2.217225 -0.113933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342348 0.000000 3 C 2.425270 1.448032 0.000000 4 C 2.817642 2.425270 1.342348 0.000000 5 H 1.101543 2.134517 3.438870 3.919057 0.000000 6 H 2.138002 1.099999 2.185274 3.392463 2.497058 7 H 3.392465 2.185276 1.100000 2.138001 4.312396 8 H 3.919060 3.438872 2.134521 1.101545 5.020374 9 C 2.546328 2.896752 2.487494 1.481903 3.526965 10 H 3.296563 3.689193 3.215323 2.121476 4.194562 11 H 3.292708 3.677640 3.203950 2.121127 4.196548 12 C 1.481902 2.487493 2.896752 2.546329 2.190828 13 H 2.121123 3.203812 3.677397 3.292496 2.512028 14 H 2.121491 3.215466 3.689435 3.296774 2.500001 15 C 3.756731 4.287529 4.654244 4.527067 4.000002 16 C 3.753748 3.802168 4.050092 4.228414 4.127306 17 C 4.230121 4.050577 3.800973 3.752499 4.879477 18 C 4.530272 4.655187 4.285504 3.754018 5.236259 19 O 4.266769 4.777988 4.776219 4.262996 4.751179 20 H 3.883530 3.808776 4.301310 4.780715 4.061234 21 H 4.781717 4.301005 3.807733 3.883630 5.509733 22 O 3.993249 4.792704 5.421199 5.332717 3.927785 23 O 5.336298 5.421877 4.790217 3.990614 6.143819 6 7 8 9 10 6 H 0.000000 7 H 2.462258 0.000000 8 H 4.312396 2.497061 0.000000 9 C 3.995341 3.495112 2.190828 0.000000 10 H 4.760613 4.135227 2.500112 1.124989 0.000000 11 H 4.750894 4.126492 2.511896 1.128100 1.803980 12 C 3.495111 3.995342 3.526969 1.521753 2.168983 13 H 4.126379 4.750603 4.196307 2.167448 2.888154 14 H 4.135350 4.760907 4.194803 2.168974 2.259808 15 C 4.893015 5.432938 5.231592 3.998830 5.003726 16 C 4.209277 4.585600 4.876993 4.212627 5.324096 17 C 4.586118 4.207068 4.124993 3.962570 5.030713 18 C 5.433969 4.889497 3.994992 3.541919 4.462855 19 O 5.581829 5.579203 4.745095 3.597114 4.476775 20 H 3.929275 4.714963 5.508500 4.899696 6.018211 21 H 4.714007 3.926816 4.060860 4.452378 5.477418 22 O 5.338547 6.278148 6.138775 4.589793 5.493010 23 O 6.278511 5.333898 3.922117 3.785721 4.490560 11 12 13 14 15 11 H 0.000000 12 C 2.167448 0.000000 13 H 2.250839 1.128100 0.000000 14 H 2.887933 1.124988 1.803973 0.000000 15 C 3.510147 3.541576 2.687035 4.462729 0.000000 16 C 3.880035 3.962122 3.467525 5.030359 1.497028 17 C 3.468433 4.214212 3.882201 5.325709 2.303890 18 C 2.687619 4.002103 3.515258 5.007121 2.273539 19 O 2.769697 3.599332 2.773825 4.479238 1.409916 20 H 4.755086 4.450527 4.049243 5.475587 2.268164 21 H 4.052316 4.901545 4.757441 6.020072 3.379417 22 O 4.205324 3.783937 2.775393 4.488967 1.216987 23 O 2.778555 4.594436 4.212321 5.497976 3.403608 16 17 18 19 20 16 C 0.000000 17 C 1.348919 0.000000 18 C 2.303891 1.497028 0.000000 19 O 2.356478 2.356479 1.409921 0.000000 20 H 1.090423 2.216436 3.379418 3.383418 0.000000 21 H 2.216436 1.090423 2.268163 3.383420 2.760408 22 O 2.508788 3.505504 3.403612 2.239966 2.929382 23 O 3.505503 2.508789 1.216984 2.239966 4.566006 21 22 23 21 H 0.000000 22 O 4.566007 0.000000 23 O 2.929384 4.443955 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971875 0.6473220 0.5508130 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5503152288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000125 0.000000 0.000088 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.940741217183E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.51D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.85D-08 Max=7.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.42D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.18D-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 -0.000273769 0.000011452 -0.000134836 2 6 -0.000461697 -0.000006257 -0.000270057 3 6 -0.000463425 0.000007968 -0.000270593 4 6 -0.000276659 -0.000009909 -0.000136094 5 1 -0.000022067 0.000000803 -0.000011343 6 1 -0.000048578 0.000002094 -0.000036433 7 1 -0.000048809 -0.000002037 -0.000036602 8 1 -0.000022511 -0.000000680 -0.000011543 9 6 -0.000058428 0.000005810 0.000007840 10 1 0.000014308 -0.000001687 0.000000581 11 1 -0.000012902 -0.000001549 0.000017978 12 6 -0.000057564 -0.000004543 0.000007956 13 1 -0.000012683 0.000001876 0.000017872 14 1 0.000014294 0.000001568 0.000000566 15 6 0.000171909 0.000005011 0.000100499 16 6 0.000769172 -0.000014713 0.000333831 17 6 0.000769571 0.000011130 0.000333910 18 6 0.000172514 -0.000006121 0.000100664 19 8 -0.000251233 0.000000413 -0.000043355 20 1 0.000104174 0.000014448 0.000020756 21 1 0.000104170 -0.000015005 0.000020767 22 8 -0.000055643 0.000030343 -0.000006392 23 8 -0.000054145 -0.000030414 -0.000005971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769571 RMS 0.000185029 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 = 0.000000026 at pt 63 Maximum DWI gradient std dev = 0.019201003 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 13.26869 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023977 -1.404286 -0.475622 2 6 0 -2.645105 -0.714821 0.494282 3 6 0 -2.639399 0.733188 0.490985 4 6 0 -2.012954 1.413312 -0.482090 5 1 0 -2.032402 -2.505662 -0.492411 6 1 0 -3.186503 -1.217946 1.308988 7 1 0 -3.176738 1.244272 1.303421 8 1 0 -2.012710 2.514634 -0.503907 9 6 0 -1.281191 0.759953 -1.592787 10 1 0 -1.715137 1.128346 -2.563138 11 1 0 -0.212592 1.120438 -1.564812 12 6 0 -1.286989 -0.761781 -1.589191 13 1 0 -0.221176 -1.130262 -1.559214 14 1 0 -1.723480 -1.131429 -2.557921 15 6 0 1.635647 -1.140300 0.385187 16 6 0 1.008305 -0.674852 1.662263 17 6 0 1.011981 0.674055 1.660758 18 6 0 1.641851 1.133228 0.382655 19 8 0 2.008006 -0.005379 -0.363917 20 1 0 0.632388 -1.378772 2.405375 21 1 0 0.639911 1.381669 2.402297 22 8 0 1.872472 -2.226704 -0.109466 23 8 0 1.884619 2.217214 -0.114408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342340 0.000000 3 C 2.425256 1.448024 0.000000 4 C 2.817627 2.425256 1.342340 0.000000 5 H 1.101536 2.134498 3.438846 3.919035 0.000000 6 H 2.137995 1.099996 2.185263 3.392447 2.497038 7 H 3.392449 2.185265 1.099997 2.137994 4.312368 8 H 3.919038 3.438848 2.134501 1.101538 5.020347 9 C 2.546315 2.896735 2.487479 1.481891 3.526951 10 H 3.296563 3.689163 3.215288 2.121476 4.194589 11 H 3.292671 3.677657 3.204006 2.121170 4.196469 12 C 1.481890 2.487478 2.896736 2.546316 2.190818 13 H 2.121168 3.203884 3.677440 3.292480 2.512038 14 H 2.121489 3.215416 3.689381 3.296752 2.500056 15 C 3.768758 4.303229 4.668745 4.537113 4.011106 16 C 3.781185 3.835776 4.081693 4.252844 4.152153 17 C 4.254488 4.082147 3.834638 3.780017 4.900510 18 C 4.540255 4.669662 4.301264 3.766143 5.244749 19 O 4.269227 4.784480 4.782751 4.265532 4.753190 20 H 3.918810 3.851632 4.339339 4.809472 4.094893 21 H 4.810433 4.339023 3.850652 3.918977 5.534611 22 O 3.999095 4.801959 5.429409 5.337143 3.933511 23 O 5.340680 5.430076 4.799539 3.996563 6.147478 6 7 8 9 10 6 H 0.000000 7 H 2.462243 0.000000 8 H 4.312369 2.497041 0.000000 9 C 3.995322 3.495094 2.190818 0.000000 10 H 4.760605 4.135214 2.500156 1.124990 0.000000 11 H 4.750885 4.126531 2.511917 1.128112 1.803984 12 C 3.495094 3.995323 3.526954 1.521750 2.168978 13 H 4.126431 4.750624 4.196252 2.167411 2.888095 14 H 4.135324 4.760869 4.194806 2.168969 2.259796 15 C 4.910455 5.448705 5.240185 4.003910 5.006708 16 C 4.244545 4.618050 4.898126 4.230344 5.340662 17 C 4.618514 4.242429 4.149971 3.981404 5.048252 18 C 5.449689 4.907030 4.006257 3.547659 4.466217 19 O 5.590335 5.587773 4.747233 3.593699 4.470313 20 H 3.976413 4.754377 5.533450 4.921507 6.040086 21 H 4.753395 3.974068 4.094634 4.476367 5.501451 22 O 5.350031 6.287960 6.142516 4.589766 5.490702 23 O 6.288295 5.345483 3.928020 3.785705 4.487778 11 12 13 14 15 11 H 0.000000 12 C 2.167412 0.000000 13 H 2.250723 1.128111 0.000000 14 H 2.887898 1.124989 1.803978 0.000000 15 C 3.511327 3.547288 2.688603 4.466061 0.000000 16 C 3.889430 3.980940 3.478064 5.047877 1.497038 17 C 3.478956 4.231910 3.891588 5.342263 2.303894 18 C 2.689191 4.007162 3.516406 5.010102 2.273539 19 O 2.764175 3.595891 2.768274 4.472765 1.409912 20 H 4.766804 4.474511 4.063040 5.499600 2.268162 21 H 4.066073 4.923342 4.769154 6.041940 3.379430 22 O 4.203437 3.783885 2.772601 4.486138 1.216979 23 O 2.775766 4.594398 4.210395 5.495684 3.403599 16 17 18 19 20 16 C 0.000000 17 C 1.348913 0.000000 18 C 2.303895 1.497038 0.000000 19 O 2.356480 2.356482 1.409917 0.000000 20 H 1.090428 2.216448 3.379431 3.383417 0.000000 21 H 2.216448 1.090428 2.268162 3.383419 2.760453 22 O 2.508795 3.505501 3.403603 2.239954 2.929372 23 O 3.505500 2.508795 1.216977 2.239955 4.566016 21 22 23 21 H 0.000000 22 O 4.566016 0.000000 23 O 2.929375 4.443937 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0966322 0.6439050 0.5484787 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2253392987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000141 0.000000 0.000092 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941949306875E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.41D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.19D-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 -0.000250905 0.000012167 -0.000122742 2 6 -0.000430987 -0.000006910 -0.000255789 3 6 -0.000432606 0.000008448 -0.000256265 4 6 -0.000253623 -0.000010732 -0.000123918 5 1 -0.000020125 0.000000856 -0.000010334 6 1 -0.000045239 0.000002234 -0.000035375 7 1 -0.000045453 -0.000002203 -0.000035539 8 1 -0.000020538 -0.000000741 -0.000010519 9 6 -0.000044420 0.000006119 0.000015572 10 1 0.000015068 -0.000001785 0.000002061 11 1 -0.000012285 -0.000001624 0.000017868 12 6 -0.000043633 -0.000004893 0.000015642 13 1 -0.000012064 0.000001936 0.000017761 14 1 0.000015049 0.000001677 0.000002030 15 6 0.000155731 0.000004754 0.000093049 16 6 0.000721598 -0.000014757 0.000301503 17 6 0.000721992 0.000011371 0.000301571 18 6 0.000156298 -0.000005778 0.000093206 19 8 -0.000246367 0.000000414 -0.000032573 20 1 0.000098557 0.000014643 0.000016454 21 1 0.000098549 -0.000015180 0.000016461 22 8 -0.000063009 0.000031105 -0.000005222 23 8 -0.000061590 -0.000031122 -0.000004903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721992 RMS 0.000172693 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 = 0.000000024 at pt 63 Maximum DWI gradient std dev = 0.020990807 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 13.53412 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030540 -1.404261 -0.478949 2 6 0 -2.656745 -0.714794 0.487675 3 6 0 -2.651082 0.733207 0.484361 4 6 0 -2.019591 1.413323 -0.485443 5 1 0 -2.038716 -2.505632 -0.495656 6 1 0 -3.202199 -1.217914 1.299670 7 1 0 -3.192513 1.244290 1.294073 8 1 0 -2.019162 2.514638 -0.507200 9 6 0 -1.282167 0.759966 -1.592375 10 1 0 -1.711169 1.128321 -2.564937 11 1 0 -0.213701 1.120425 -1.559010 12 6 0 -1.287944 -0.761765 -1.588777 13 1 0 -0.222253 -1.130163 -1.553444 14 1 0 -1.719512 -1.131440 -2.559701 15 6 0 1.639927 -1.140314 0.387286 16 6 0 1.026996 -0.674891 1.671361 17 6 0 1.030682 0.674010 1.669858 18 6 0 1.646146 1.133216 0.384757 19 8 0 2.003693 -0.005375 -0.365995 20 1 0 0.659583 -1.378852 2.418683 21 1 0 0.667124 1.381631 2.415608 22 8 0 1.871294 -2.226697 -0.109970 23 8 0 1.883471 2.217203 -0.114906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342333 0.000000 3 C 2.425244 1.448016 0.000000 4 C 2.817612 2.425243 1.342333 0.000000 5 H 1.101529 2.134479 3.438824 3.919015 0.000000 6 H 2.137989 1.099993 2.185253 3.392432 2.497020 7 H 3.392434 2.185254 1.099994 2.137988 4.312342 8 H 3.919017 3.438826 2.134482 1.101531 5.020322 9 C 2.546302 2.896720 2.487464 1.481880 3.526938 10 H 3.296561 3.689123 3.215241 2.121473 4.194619 11 H 3.292640 3.677692 3.204081 2.121221 4.196391 12 C 1.481879 2.487463 2.896721 2.546303 2.190809 13 H 2.121220 3.203974 3.677501 3.292472 2.512045 14 H 2.121485 3.215353 3.689315 3.296727 2.500115 15 C 3.780524 4.318859 4.683190 4.546954 4.021952 16 C 3.808457 3.869452 4.113389 4.277164 4.176861 17 C 4.278745 4.113813 3.868371 3.807370 4.921461 18 C 4.550033 4.684081 4.316955 3.778008 5.253052 19 O 4.271378 4.790794 4.789106 4.267761 4.754909 20 H 3.953945 3.894586 4.377545 4.838198 4.128417 21 H 4.839116 4.377218 3.893669 3.954180 5.559482 22 O 4.004604 4.811046 5.437476 5.341321 3.938875 23 O 5.344812 5.438132 4.808694 4.002177 6.150910 6 7 8 9 10 6 H 0.000000 7 H 2.462229 0.000000 8 H 4.312343 2.497023 0.000000 9 C 3.995304 3.495078 2.190808 0.000000 10 H 4.760586 4.135189 2.500204 1.124992 0.000000 11 H 4.750895 4.126591 2.511937 1.128125 1.803985 12 C 3.495078 3.995305 3.526941 1.521746 2.168971 13 H 4.126505 4.750666 4.196199 2.167376 2.888034 14 H 4.135285 4.760819 4.194811 2.168964 2.259783 15 C 4.927946 5.464529 5.248592 4.008585 5.009209 16 C 4.280085 4.650792 4.919178 4.247708 5.356804 17 C 4.651204 4.278061 4.174811 3.999853 5.065337 18 C 5.465467 4.924614 4.017263 3.552941 4.469037 19 O 5.598750 5.596253 4.749081 3.589795 4.463273 20 H 4.023861 4.794191 5.558393 4.943027 6.061588 21 H 4.793184 4.021630 4.128274 4.500014 5.525059 22 O 5.361442 6.297716 6.146031 4.589335 5.487901 23 O 6.298023 5.356995 3.933562 3.785197 4.484390 11 12 13 14 15 11 H 0.000000 12 C 2.167378 0.000000 13 H 2.250611 1.128123 0.000000 14 H 2.887862 1.124991 1.803979 0.000000 15 C 3.512114 3.552541 2.689656 4.468852 0.000000 16 C 3.898434 3.999374 3.488161 5.064941 1.497048 17 C 3.489035 4.249256 3.900585 5.358394 2.303897 18 C 2.690247 4.011817 3.517161 5.012600 2.273540 19 O 2.758178 3.591962 2.762248 4.465716 1.409909 20 H 4.778185 4.498154 4.076429 5.523188 2.268160 21 H 4.079420 4.944849 4.780531 6.063436 3.379444 22 O 4.201208 3.783342 2.769286 4.482707 1.216972 23 O 2.772451 4.593955 4.208126 5.492897 3.403591 16 17 18 19 20 16 C 0.000000 17 C 1.348907 0.000000 18 C 2.303898 1.497047 0.000000 19 O 2.356482 2.356483 1.409914 0.000000 20 H 1.090433 2.216460 3.379445 3.383416 0.000000 21 H 2.216460 1.090433 2.268160 3.383418 2.760495 22 O 2.508800 3.505498 3.403595 2.239944 2.929363 23 O 3.505497 2.508800 1.216970 2.239945 4.566026 21 22 23 21 H 0.000000 22 O 4.566026 0.000000 23 O 2.929366 4.443920 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0961598 0.6405823 0.5461859 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.9119682599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000158 0.000000 0.000096 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.943076483859E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.78D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.40D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.19D-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 -0.000229911 0.000012888 -0.000111709 2 6 -0.000401796 -0.000007548 -0.000242301 3 6 -0.000403323 0.000008918 -0.000242735 4 6 -0.000232455 -0.000011545 -0.000112789 5 1 -0.000018356 0.000000908 -0.000009419 6 1 -0.000042007 0.000002374 -0.000034364 7 1 -0.000042209 -0.000002366 -0.000034524 8 1 -0.000018748 -0.000000802 -0.000009594 9 6 -0.000032417 0.000006428 0.000022099 10 1 0.000015639 -0.000001882 0.000003431 11 1 -0.000011825 -0.000001693 0.000017638 12 6 -0.000031685 -0.000005232 0.000022127 13 1 -0.000011603 0.000001995 0.000017530 14 1 0.000015612 0.000001786 0.000003387 15 6 0.000140954 0.000004479 0.000086358 16 6 0.000676969 -0.000014815 0.000271609 17 6 0.000677321 0.000011616 0.000271644 18 6 0.000141505 -0.000005454 0.000086440 19 8 -0.000241067 0.000000419 -0.000022351 20 1 0.000093246 0.000014844 0.000012427 21 1 0.000093233 -0.000015359 0.000012433 22 8 -0.000069194 0.000031864 -0.000003794 23 8 -0.000067884 -0.000031823 -0.000003541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677321 RMS 0.000161229 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 = 0.000000025 at pt 85 Maximum DWI gradient std dev = 0.022939975 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 13.79955 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036973 -1.404236 -0.482213 2 6 0 -2.668395 -0.714769 0.481001 3 6 0 -2.662775 0.733226 0.477673 4 6 0 -2.026099 1.413334 -0.488731 5 1 0 -2.044884 -2.505604 -0.498830 6 1 0 -3.218015 -1.217883 1.290182 7 1 0 -3.208410 1.244307 1.284554 8 1 0 -2.025470 2.514644 -0.510421 9 6 0 -1.282880 0.759979 -1.591768 10 1 0 -1.706799 1.128296 -2.566573 11 1 0 -0.214579 1.120417 -1.552881 12 6 0 -1.288635 -0.761749 -1.588169 13 1 0 -0.223099 -1.130066 -1.547350 14 1 0 -1.715144 -1.131448 -2.561319 15 6 0 1.644094 -1.140328 0.389340 16 6 0 1.045753 -0.674932 1.680297 17 6 0 1.049447 0.673965 1.678795 18 6 0 1.650329 1.133204 0.386813 19 8 0 1.999187 -0.005371 -0.368035 20 1 0 0.686943 -1.378932 2.431757 21 1 0 0.694502 1.381591 2.428684 22 8 0 1.869907 -2.226691 -0.110489 23 8 0 1.882116 2.217193 -0.115422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342327 0.000000 3 C 2.425232 1.448010 0.000000 4 C 2.817598 2.425232 1.342326 0.000000 5 H 1.101522 2.134461 3.438803 3.918996 0.000000 6 H 2.137983 1.099990 2.185243 3.392418 2.497003 7 H 3.392420 2.185245 1.099991 2.137983 4.312318 8 H 3.918998 3.438805 2.134464 1.101524 5.020299 9 C 2.546290 2.896706 2.487451 1.481869 3.526924 10 H 3.296557 3.689074 3.215184 2.121468 4.194650 11 H 3.292616 3.677744 3.204174 2.121278 4.196316 12 C 1.481869 2.487450 2.896706 2.546291 2.190799 13 H 2.121279 3.204084 3.677580 3.292471 2.512051 14 H 2.121478 3.215279 3.689239 3.296700 2.500179 15 C 3.792032 4.334405 4.697566 4.556590 4.032540 16 C 3.835562 3.903178 4.145165 4.301373 4.201427 17 C 4.302890 4.145557 3.902153 3.834556 4.942327 18 C 4.559605 4.698431 4.332563 3.789614 5.261167 19 O 4.273224 4.796919 4.795272 4.269686 4.756341 20 H 3.988932 3.937620 4.415911 4.866888 4.161803 21 H 4.867762 4.415572 3.936767 3.989234 5.584340 22 O 4.009778 4.819954 5.445388 5.345251 3.943880 23 O 5.348695 5.446033 4.817671 4.007455 6.154116 6 7 8 9 10 6 H 0.000000 7 H 2.462216 0.000000 8 H 4.312319 2.497005 0.000000 9 C 3.995287 3.495063 2.190799 0.000000 10 H 4.760556 4.135151 2.500255 1.124993 0.000000 11 H 4.750924 4.126670 2.511955 1.128138 1.803983 12 C 3.495063 3.995288 3.526927 1.521743 2.168964 13 H 4.126599 4.750727 4.196150 2.167343 2.887971 14 H 4.135233 4.760756 4.194815 2.168958 2.259765 15 C 4.945466 5.480391 5.256814 4.012871 5.011243 16 C 4.315867 4.683801 4.940146 4.264728 5.372530 17 C 4.684159 4.313938 4.199509 4.017926 5.081974 18 C 5.481282 4.942228 4.028015 3.557779 4.471333 19 O 5.607055 5.604624 4.750643 3.585421 4.455682 20 H 4.071588 4.834380 5.583326 4.964262 6.082721 21 H 4.833347 4.069471 4.161777 4.523325 5.548243 22 O 5.372758 6.307399 6.149322 4.588513 5.484625 23 O 6.307678 5.368416 3.938747 3.784213 4.480418 11 12 13 14 15 11 H 0.000000 12 C 2.167346 0.000000 13 H 2.250506 1.128136 0.000000 14 H 2.887826 1.124993 1.803976 0.000000 15 C 3.512528 3.557353 2.690220 4.471123 0.000000 16 C 3.907064 4.017434 3.497834 5.081561 1.497056 17 C 3.498687 4.266258 3.909209 5.374109 2.303901 18 C 2.690810 4.016081 3.517543 5.014632 2.273542 19 O 2.751730 3.587563 2.755772 4.458116 1.409906 20 H 4.789241 4.521463 4.089426 5.546357 2.268157 21 H 4.092371 4.966069 4.791583 6.084561 3.379457 22 O 4.198655 3.782325 2.765471 4.478695 1.216966 23 O 2.768635 4.593119 4.205532 5.489635 3.403585 16 17 18 19 20 16 C 0.000000 17 C 1.348903 0.000000 18 C 2.303902 1.497055 0.000000 19 O 2.356483 2.356484 1.409912 0.000000 20 H 1.090438 2.216472 3.379458 3.383414 0.000000 21 H 2.216472 1.090438 2.268157 3.383416 2.760536 22 O 2.508805 3.505496 3.403589 2.239935 2.929354 23 O 3.505495 2.508805 1.216963 2.239936 4.566035 21 22 23 21 H 0.000000 22 O 4.566036 0.000000 23 O 2.929357 4.443904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0957700 0.6373519 0.5439341 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6100216417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000174 0.000000 0.000099 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.944128369371E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.75D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.40D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210682 0.000013581 -0.000101666 2 6 -0.000374174 -0.000008165 -0.000229594 3 6 -0.000375624 0.000009383 -0.000229981 4 6 -0.000213078 -0.000012329 -0.000102676 5 1 -0.000016729 0.000000962 -0.000008585 6 1 -0.000038900 0.000002510 -0.000033388 7 1 -0.000039084 -0.000002525 -0.000033545 8 1 -0.000017093 -0.000000860 -0.000008745 9 6 -0.000022372 0.000006728 0.000027421 10 1 0.000016017 -0.000001971 0.000004686 11 1 -0.000011508 -0.000001762 0.000017286 12 6 -0.000021704 -0.000005544 0.000027407 13 1 -0.000011281 0.000002051 0.000017176 14 1 0.000015985 0.000001889 0.000004626 15 6 0.000127484 0.000004198 0.000080316 16 6 0.000635196 -0.000014887 0.000244030 17 6 0.000635550 0.000011857 0.000244057 18 6 0.000127974 -0.000005089 0.000080405 19 8 -0.000235241 0.000000409 -0.000012589 20 1 0.000088257 0.000015045 0.000008681 21 1 0.000088238 -0.000015540 0.000008684 22 8 -0.000074223 0.000032620 -0.000002071 23 8 -0.000073006 -0.000032560 -0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635550 RMS 0.000150602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 91 Maximum DWI gradient std dev = 0.025052477 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 14.06498 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043275 -1.404212 -0.485418 2 6 0 -2.680041 -0.714745 0.474264 3 6 0 -2.674465 0.733244 0.470920 4 6 0 -2.032477 1.413345 -0.491960 5 1 0 -2.050907 -2.505577 -0.501934 6 1 0 -3.233925 -1.217855 1.280531 7 1 0 -3.224401 1.244324 1.274873 8 1 0 -2.031633 2.514650 -0.513571 9 6 0 -1.283348 0.759993 -1.590978 10 1 0 -1.702057 1.128270 -2.568050 11 1 0 -0.215247 1.120412 -1.546451 12 6 0 -1.289082 -0.761732 -1.587379 13 1 0 -0.223735 -1.129971 -1.540958 14 1 0 -1.710406 -1.131454 -2.562779 15 6 0 1.648150 -1.140343 0.391353 16 6 0 1.064574 -0.674972 1.689068 17 6 0 1.068276 0.673920 1.687567 18 6 0 1.654400 1.133192 0.388828 19 8 0 1.994495 -0.005367 -0.370030 20 1 0 0.714465 -1.379012 2.444593 21 1 0 0.722042 1.381551 2.441521 22 8 0 1.868316 -2.226686 -0.111018 23 8 0 1.880556 2.217184 -0.115948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342321 0.000000 3 C 2.425221 1.448003 0.000000 4 C 2.817585 2.425221 1.342321 0.000000 5 H 1.101515 2.134444 3.438783 3.918978 0.000000 6 H 2.137979 1.099988 2.185234 3.392405 2.496987 7 H 3.392407 2.185236 1.099988 2.137978 4.312295 8 H 3.918980 3.438785 2.134447 1.101517 5.020277 9 C 2.546278 2.896693 2.487438 1.481859 3.526912 10 H 3.296550 3.689014 3.215115 2.121460 4.194683 11 H 3.292598 3.677812 3.204285 2.121341 4.196243 12 C 1.481858 2.487437 2.896693 2.546279 2.190790 13 H 2.121344 3.204212 3.677676 3.292477 2.512054 14 H 2.121468 3.215193 3.689152 3.296669 2.500247 15 C 3.803285 4.349856 4.711864 4.566025 4.042876 16 C 3.862500 3.936937 4.177004 4.325468 4.225851 17 C 4.326921 4.177365 3.935970 3.861575 4.963106 18 C 4.568974 4.712702 4.348077 3.800966 5.269098 19 O 4.274771 4.802847 4.801243 4.271313 4.757491 20 H 4.023770 3.980718 4.454419 4.895538 4.195050 21 H 4.896368 4.454068 3.979928 4.024139 5.609182 22 O 4.014621 4.828672 5.453136 5.348937 3.948531 23 O 5.352333 5.453770 4.826459 4.012402 6.157098 6 7 8 9 10 6 H 0.000000 7 H 2.462203 0.000000 8 H 4.312296 2.496989 0.000000 9 C 3.995271 3.495049 2.190790 0.000000 10 H 4.760513 4.135100 2.500311 1.124995 0.000000 11 H 4.750972 4.126770 2.511972 1.128151 1.803977 12 C 3.495049 3.995273 3.526914 1.521740 2.168956 13 H 4.126714 4.750809 4.196104 2.167313 2.887907 14 H 4.135167 4.760680 4.194820 2.168951 2.259745 15 C 4.962994 5.496272 5.264852 4.016789 5.012839 16 C 4.351863 4.717050 4.961029 4.281420 5.387855 17 C 4.717354 4.350030 4.224066 4.035641 5.098181 18 C 5.497116 4.959852 4.038514 3.562200 4.473137 19 O 5.615234 5.612870 4.751926 3.580607 4.447575 20 H 4.119562 4.874915 5.608243 4.985221 6.103493 21 H 4.873856 4.117561 4.195141 4.546313 5.571015 22 O 5.383959 6.316991 6.152392 4.587321 5.480903 23 O 6.317243 5.379724 3.943579 3.782778 4.475897 11 12 13 14 15 11 H 0.000000 12 C 2.167317 0.000000 13 H 2.250406 1.128149 0.000000 14 H 2.887788 1.124995 1.803970 0.000000 15 C 3.512598 3.561749 2.690332 4.472904 0.000000 16 C 3.915345 4.035136 3.507112 5.097753 1.497063 17 C 3.507942 4.282932 3.917485 5.389424 2.303905 18 C 2.690919 4.019978 3.517581 5.016226 2.273545 19 O 2.744869 3.582724 2.748882 4.450001 1.409904 20 H 4.799991 4.544450 4.102055 5.569116 2.268155 21 H 4.104951 4.987014 4.802330 6.105326 3.379470 22 O 4.195804 3.780859 2.761194 4.474138 1.216959 23 O 2.764351 4.591912 4.202636 5.485924 3.403580 16 17 18 19 20 16 C 0.000000 17 C 1.348899 0.000000 18 C 2.303905 1.497062 0.000000 19 O 2.356482 2.356484 1.409910 0.000000 20 H 1.090443 2.216484 3.379470 3.383412 0.000000 21 H 2.216484 1.090443 2.268154 3.383415 2.760575 22 O 2.508810 3.505494 3.403585 2.239926 2.929346 23 O 3.505493 2.508810 1.216957 2.239927 4.566045 21 22 23 21 H 0.000000 22 O 4.566045 0.000000 23 O 2.929349 4.443890 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0954623 0.6342106 0.5417219 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.3191561240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000190 0.000000 0.000102 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.945110323452E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.71D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.39D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 -0.000193226 0.000014242 -0.000092631 2 6 -0.000348046 -0.000008739 -0.000217571 3 6 -0.000349418 0.000009810 -0.000217922 4 6 -0.000195479 -0.000013061 -0.000093559 5 1 -0.000015267 0.000001011 -0.000007840 6 1 -0.000035904 0.000002638 -0.000032429 7 1 -0.000036078 -0.000002674 -0.000032583 8 1 -0.000015613 -0.000000916 -0.000007993 9 6 -0.000014216 0.000007007 0.000031561 10 1 0.000016202 -0.000002055 0.000005805 11 1 -0.000011307 -0.000001819 0.000016818 12 6 -0.000013594 -0.000005825 0.000031512 13 1 -0.000011077 0.000002098 0.000016708 14 1 0.000016164 0.000001985 0.000005732 15 6 0.000115353 0.000003905 0.000075012 16 6 0.000596246 -0.000014971 0.000218683 17 6 0.000596559 0.000012104 0.000218685 18 6 0.000115827 -0.000004765 0.000075028 19 8 -0.000229026 0.000000408 -0.000003311 20 1 0.000083553 0.000015245 0.000005194 21 1 0.000083529 -0.000015720 0.000005195 22 8 -0.000078135 0.000033359 -0.000000079 23 8 -0.000077045 -0.000033268 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596559 RMS 0.000140770 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 = 0.000000025 at pt 95 Maximum DWI gradient std dev = 0.027322003 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 14.33041 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049452 -1.404188 -0.488570 2 6 0 -2.691668 -0.714722 0.467467 3 6 0 -2.686136 0.733261 0.464108 4 6 0 -2.038732 1.413357 -0.495135 5 1 0 -2.056790 -2.505550 -0.504977 6 1 0 -3.249898 -1.217827 1.270729 7 1 0 -3.240458 1.244339 1.265041 8 1 0 -2.037661 2.514657 -0.516657 9 6 0 -1.283595 0.760008 -1.590022 10 1 0 -1.696986 1.128243 -2.569375 11 1 0 -0.215731 1.120412 -1.539755 12 6 0 -1.289309 -0.761714 -1.586424 13 1 0 -0.224186 -1.129879 -1.534304 14 1 0 -1.705339 -1.131456 -2.564089 15 6 0 1.652100 -1.140359 0.393330 16 6 0 1.083458 -0.675014 1.697674 17 6 0 1.087169 0.673875 1.696173 18 6 0 1.658366 1.133181 0.390805 19 8 0 1.989625 -0.005362 -0.371971 20 1 0 0.742147 -1.379091 2.457187 21 1 0 0.749741 1.381508 2.454115 22 8 0 1.866527 -2.226681 -0.111546 23 8 0 1.878797 2.217176 -0.116475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342315 0.000000 3 C 2.425212 1.447998 0.000000 4 C 2.817573 2.425211 1.342315 0.000000 5 H 1.101509 2.134427 3.438764 3.918961 0.000000 6 H 2.137974 1.099985 2.185226 3.392393 2.496971 7 H 3.392395 2.185227 1.099985 2.137974 4.312273 8 H 3.918963 3.438766 2.134430 1.101511 5.020257 9 C 2.546267 2.896680 2.487426 1.481848 3.526900 10 H 3.296541 3.688945 3.215035 2.121450 4.194717 11 H 3.292587 3.677896 3.204412 2.121410 4.196173 12 C 1.481848 2.487425 2.896681 2.546268 2.190781 13 H 2.121415 3.204357 3.677790 3.292491 2.512056 14 H 2.121456 3.215096 3.689053 3.296634 2.500319 15 C 3.814295 4.365202 4.726072 4.575268 4.052971 16 C 3.889278 3.970713 4.208891 4.349457 4.250140 17 C 4.350844 4.209219 3.969803 3.888434 4.983802 18 C 4.578150 4.726882 4.363485 3.812075 5.276853 19 O 4.276032 4.808570 4.807009 4.272656 4.758372 20 H 4.058466 4.023861 4.493053 4.924151 4.228164 21 H 4.924935 4.492688 4.023133 4.058900 5.634009 22 O 4.019146 4.837191 5.460712 5.352389 3.952844 23 O 5.355733 5.461333 4.835049 4.017031 6.159864 6 7 8 9 10 6 H 0.000000 7 H 2.462191 0.000000 8 H 4.312274 2.496974 0.000000 9 C 3.995256 3.495036 2.190780 0.000000 10 H 4.760460 4.135037 2.500370 1.124998 0.000000 11 H 4.751037 4.126889 2.511986 1.128164 1.803967 12 C 3.495035 3.995258 3.526902 1.521737 2.168946 13 H 4.126848 4.750909 4.196062 2.167285 2.887841 14 H 4.135088 4.760592 4.194825 2.168942 2.259721 15 C 4.980504 5.512150 5.272718 4.020372 5.014036 16 C 4.388041 4.750509 4.981831 4.297811 5.402805 17 C 4.750757 4.386303 4.248488 4.053026 5.113987 18 C 5.512945 4.977461 4.048774 3.566240 4.474491 19 O 5.623267 5.620972 4.752942 3.575390 4.439002 20 H 4.167747 4.915765 5.633148 5.005924 6.123921 21 H 4.914678 4.165861 4.228371 4.569000 5.593394 22 O 5.395023 6.326474 6.155248 4.585790 5.476774 23 O 6.326697 5.390897 3.948073 3.780926 4.470873 11 12 13 14 15 11 H 0.000000 12 C 2.167290 0.000000 13 H 2.250313 1.128162 0.000000 14 H 2.887751 1.124997 1.803961 0.000000 15 C 3.512363 3.565767 2.690043 4.474238 0.000000 16 C 3.923314 4.052511 3.516037 5.113546 1.497068 17 C 3.516841 4.299303 3.925450 5.404364 2.303908 18 C 2.690625 4.023537 3.517312 5.017419 2.273550 19 O 2.737641 3.577481 2.741626 4.441422 1.409903 20 H 4.810466 4.567139 4.114353 5.591487 2.268152 21 H 4.117195 5.007702 4.812804 6.125747 3.379482 22 O 4.192685 3.778981 2.756500 4.469084 1.216953 23 O 2.759648 4.590363 4.199470 5.481804 3.403577 16 17 18 19 20 16 C 0.000000 17 C 1.348895 0.000000 18 C 2.303909 1.497068 0.000000 19 O 2.356481 2.356483 1.409908 0.000000 20 H 1.090448 2.216496 3.379482 3.383410 0.000000 21 H 2.216496 1.090448 2.268151 3.383412 2.760612 22 O 2.508814 3.505492 3.403581 2.239918 2.929339 23 O 3.505491 2.508814 1.216950 2.239919 4.566054 21 22 23 21 H 0.000000 22 O 4.566055 0.000000 23 O 2.929341 4.443877 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0952348 0.6311534 0.5395470 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.0388378962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000205 0.000000 0.000104 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.946027386761E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.68D-08 Max=6.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.38D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.19D-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 -0.000177403 0.000014835 -0.000084528 2 6 -0.000323419 -0.000009263 -0.000206194 3 6 -0.000324727 0.000010205 -0.000206504 4 6 -0.000179532 -0.000013716 -0.000085392 5 1 -0.000013938 0.000001056 -0.000007170 6 1 -0.000033043 0.000002751 -0.000031470 7 1 -0.000033203 -0.000002810 -0.000031620 8 1 -0.000014264 -0.000000966 -0.000007311 9 6 -0.000007878 0.000007253 0.000034532 10 1 0.000016191 -0.000002124 0.000006781 11 1 -0.000011205 -0.000001867 0.000016234 12 6 -0.000007300 -0.000006066 0.000034447 13 1 -0.000010967 0.000002139 0.000016125 14 1 0.000016152 0.000002068 0.000006693 15 6 0.000104455 0.000003605 0.000070319 16 6 0.000559956 -0.000015058 0.000195433 17 6 0.000560263 0.000012340 0.000195415 18 6 0.000104883 -0.000004399 0.000070322 19 8 -0.000222334 0.000000384 0.000005605 20 1 0.000079139 0.000015440 0.000001962 21 1 0.000079109 -0.000015897 0.000001962 22 8 -0.000080950 0.000034089 0.000002196 23 8 -0.000079984 -0.000033998 0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560263 RMS 0.000131680 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 = 0.000000024 at pt 95 Maximum DWI gradient std dev = 0.029746922 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 14.59585 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055511 -1.404164 -0.491677 2 6 0 -2.703261 -0.714700 0.460613 3 6 0 -2.697775 0.733278 0.457240 4 6 0 -2.044869 1.413370 -0.498263 5 1 0 -2.062542 -2.505523 -0.507964 6 1 0 -3.265903 -1.217802 1.260790 7 1 0 -3.256547 1.244354 1.255072 8 1 0 -2.043558 2.514665 -0.519687 9 6 0 -1.283654 0.760024 -1.588921 10 1 0 -1.691635 1.128217 -2.570559 11 1 0 -0.216062 1.120418 -1.532835 12 6 0 -1.289347 -0.761694 -1.585326 13 1 0 -0.224484 -1.129788 -1.527428 14 1 0 -1.699994 -1.131455 -2.565260 15 6 0 1.655952 -1.140375 0.395280 16 6 0 1.102407 -0.675056 1.706117 17 6 0 1.106126 0.673830 1.704616 18 6 0 1.662232 1.133171 0.392754 19 8 0 1.984587 -0.005358 -0.373848 20 1 0 0.769989 -1.379170 2.469537 21 1 0 0.777601 1.381465 2.466463 22 8 0 1.864549 -2.226677 -0.112063 23 8 0 1.876848 2.217168 -0.116995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342311 0.000000 3 C 2.425202 1.447992 0.000000 4 C 2.817561 2.425202 1.342310 0.000000 5 H 1.101502 2.134412 3.438747 3.918945 0.000000 6 H 2.137971 1.099982 2.185217 3.392382 2.496957 7 H 3.392384 2.185219 1.099982 2.137970 4.312253 8 H 3.918947 3.438748 2.134414 1.101504 5.020238 9 C 2.546256 2.896668 2.487414 1.481838 3.526888 10 H 3.296529 3.688866 3.214944 2.121437 4.194751 11 H 3.292582 3.677996 3.204556 2.121485 4.196106 12 C 1.481838 2.487414 2.896669 2.546257 2.190772 13 H 2.121491 3.204519 3.677920 3.292512 2.512054 14 H 2.121441 3.214987 3.688944 3.296596 2.500395 15 C 3.825080 4.380435 4.740185 4.584333 4.062841 16 C 3.915909 4.004493 4.240811 4.373347 4.274303 17 C 4.374667 4.241107 4.003641 3.915146 5.004424 18 C 4.587145 4.740966 4.378782 3.822960 5.284442 19 O 4.277024 4.814085 4.812567 4.273732 4.758999 20 H 4.093027 4.067034 4.531795 4.952731 4.261152 21 H 4.953468 4.531417 4.066369 4.093526 5.658826 22 O 4.023370 4.845505 5.468111 5.355617 3.956834 23 O 5.358907 5.468718 4.843434 4.021359 6.162424 6 7 8 9 10 6 H 0.000000 7 H 2.462180 0.000000 8 H 4.312254 2.496959 0.000000 9 C 3.995242 3.495023 2.190771 0.000000 10 H 4.760394 4.134960 2.500433 1.125000 0.000000 11 H 4.751120 4.127026 2.511998 1.128177 1.803953 12 C 3.495022 3.995243 3.526890 1.521733 2.168936 13 H 4.127001 4.751028 4.196023 2.167259 2.887774 14 H 4.134995 4.760490 4.194829 2.168933 2.259693 15 C 4.997975 5.528004 5.280422 4.023662 5.014882 16 C 4.424366 4.784146 5.002561 4.313934 5.417418 17 C 4.784338 4.422726 4.272786 4.070118 5.129430 18 C 5.528749 4.995032 4.058812 3.569947 4.475452 19 O 5.631137 5.628912 4.753708 3.569820 4.430026 20 H 4.216104 4.956894 5.658044 5.026399 6.144034 21 H 4.955780 4.214335 4.261475 4.591416 5.615412 22 O 5.405931 6.335830 6.157903 4.583958 5.472289 23 O 6.336024 5.401915 3.952246 3.778705 4.465407 11 12 13 14 15 11 H 0.000000 12 C 2.167266 0.000000 13 H 2.250228 1.128174 0.000000 14 H 2.887713 1.125000 1.803947 0.000000 15 C 3.511873 3.569451 2.689416 4.475181 0.000000 16 C 3.931018 4.069593 3.524661 5.128978 1.497073 17 C 3.525438 4.315407 3.933150 5.418967 2.303912 18 C 2.689989 4.026801 3.516785 5.018260 2.273556 19 O 2.730106 3.571885 2.734060 4.432439 1.409902 20 H 4.820708 4.589559 4.126367 5.613498 2.268148 21 H 4.129153 5.028161 4.823042 6.145851 3.379494 22 O 4.189341 3.776736 2.751451 4.463591 1.216947 23 O 2.754585 4.588508 4.196074 5.477324 3.403574 16 17 18 19 20 16 C 0.000000 17 C 1.348893 0.000000 18 C 2.303912 1.497073 0.000000 19 O 2.356479 2.356480 1.409907 0.000000 20 H 1.090453 2.216507 3.379494 3.383407 0.000000 21 H 2.216507 1.090453 2.268148 3.383410 2.760648 22 O 2.508818 3.505491 3.403579 2.239910 2.929332 23 O 3.505490 2.508818 1.216945 2.239911 4.566063 21 22 23 21 H 0.000000 22 O 4.566064 0.000000 23 O 2.929335 4.443864 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950856 0.6281742 0.5374061 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.7683420750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000219 0.000000 0.000105 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.946884243612E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.65D-08 Max=6.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.37D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.18D-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 -0.000163158 0.000015339 -0.000077330 2 6 -0.000300226 -0.000009718 -0.000195381 3 6 -0.000301471 0.000010536 -0.000195649 4 6 -0.000165182 -0.000014276 -0.000078135 5 1 -0.000012748 0.000001096 -0.000006573 6 1 -0.000030315 0.000002847 -0.000030494 7 1 -0.000030462 -0.000002924 -0.000030641 8 1 -0.000013053 -0.000001008 -0.000006704 9 6 -0.000003241 0.000007458 0.000036386 10 1 0.000015992 -0.000002179 0.000007595 11 1 -0.000011164 -0.000001903 0.000015546 12 6 -0.000002695 -0.000006252 0.000036272 13 1 -0.000010924 0.000002167 0.000015436 14 1 0.000015950 0.000002137 0.000007497 15 6 0.000094767 0.000003310 0.000066236 16 6 0.000526201 -0.000015154 0.000174148 17 6 0.000526488 0.000012577 0.000174106 18 6 0.000095134 -0.000004050 0.000066213 19 8 -0.000215209 0.000000361 0.000014151 20 1 0.000074989 0.000015627 -0.000001031 21 1 0.000074953 -0.000016068 -0.000001034 22 8 -0.000082740 0.000034785 0.000004758 23 8 -0.000081887 -0.000034706 0.000004630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526488 RMS 0.000123276 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 = 0.000000023 at pt 115 Maximum DWI gradient std dev = 0.032317680 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 14.86128 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061462 -1.404140 -0.494748 2 6 0 -2.714807 -0.714678 0.453708 3 6 0 -2.709366 0.733295 0.450322 4 6 0 -2.050900 1.413383 -0.501355 5 1 0 -2.068174 -2.505498 -0.510906 6 1 0 -3.281904 -1.217778 1.250730 7 1 0 -3.272635 1.244366 1.244984 8 1 0 -2.049338 2.514674 -0.522670 9 6 0 -1.283560 0.760042 -1.587701 10 1 0 -1.686063 1.128190 -2.571617 11 1 0 -0.216278 1.120429 -1.525742 12 6 0 -1.289232 -0.761673 -1.584110 13 1 0 -0.224665 -1.129699 -1.520383 14 1 0 -1.694428 -1.131449 -2.566308 15 6 0 1.659714 -1.140392 0.397210 16 6 0 1.121425 -0.675099 1.714400 17 6 0 1.125152 0.673785 1.712896 18 6 0 1.666008 1.133160 0.394682 19 8 0 1.979395 -0.005354 -0.375650 20 1 0 0.797992 -1.379249 2.481644 21 1 0 0.805620 1.381420 2.478566 22 8 0 1.862394 -2.226673 -0.112557 23 8 0 1.874721 2.217160 -0.117494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342306 0.000000 3 C 2.425194 1.447987 0.000000 4 C 2.817551 2.425193 1.342306 0.000000 5 H 1.101496 2.134396 3.438730 3.918930 0.000000 6 H 2.137967 1.099979 2.185209 3.392371 2.496943 7 H 3.392373 2.185211 1.099979 2.137967 4.312233 8 H 3.918932 3.438732 2.134399 1.101498 5.020220 9 C 2.546245 2.896656 2.487403 1.481828 3.526876 10 H 3.296515 3.688777 3.214842 2.121421 4.194786 11 H 3.292584 3.678110 3.204714 2.121563 4.196041 12 C 1.481827 2.487403 2.896657 2.546246 2.190762 13 H 2.121572 3.204697 3.678065 3.292540 2.512048 14 H 2.121423 3.214866 3.688824 3.296555 2.500474 15 C 3.835662 4.395549 4.754197 4.593239 4.072509 16 C 3.942411 4.038265 4.272754 4.397155 4.298358 17 C 4.398406 4.273017 4.037471 3.941728 5.024984 18 C 4.595977 4.754947 4.393960 3.833642 5.291883 19 O 4.277769 4.819388 4.817915 4.274563 4.759393 20 H 4.127469 4.110223 4.570632 4.981291 4.294030 21 H 4.981978 4.570239 4.109619 4.128033 5.683640 22 O 4.027316 4.853612 5.475329 5.358641 3.960528 23 O 5.361872 5.475921 4.851611 4.025408 6.164794 6 7 8 9 10 6 H 0.000000 7 H 2.462169 0.000000 8 H 4.312234 2.496945 0.000000 9 C 3.995228 3.495010 2.190762 0.000000 10 H 4.760317 4.134871 2.500498 1.125003 0.000000 11 H 4.751219 4.127179 2.512008 1.128189 1.803935 12 C 3.495010 3.995229 3.526878 1.521730 2.168924 13 H 4.127170 4.751164 4.195988 2.167236 2.887705 14 H 4.134890 4.760376 4.194834 2.168922 2.259661 15 C 5.015384 5.543813 5.287982 4.026709 5.015439 16 C 4.460807 4.817932 5.023233 4.329833 5.431738 17 C 4.818066 4.459265 4.296977 4.086965 5.144557 18 C 5.544507 5.012542 4.068649 3.573375 4.476084 19 O 5.638825 5.636672 4.754244 3.563955 4.420721 20 H 4.264596 4.998269 5.682941 5.046682 6.163865 21 H 4.997126 4.262942 4.294469 4.613602 5.637106 22 O 5.416661 6.345042 6.160374 4.581871 5.467506 23 O 6.345205 5.412758 3.956125 3.776168 4.459570 11 12 13 14 15 11 H 0.000000 12 C 2.167244 0.000000 13 H 2.250151 1.128187 0.000000 14 H 2.887674 1.125003 1.803930 0.000000 15 C 3.511183 3.572861 2.688525 4.475801 0.000000 16 C 3.938514 4.086432 3.533050 5.144098 1.497077 17 C 3.533795 4.331286 3.940642 5.433277 2.303915 18 C 2.689087 4.029820 3.516056 5.018809 2.273563 19 O 2.722329 3.565994 2.726251 4.423126 1.409901 20 H 4.830764 4.611751 4.138154 5.635191 2.268144 21 H 4.140879 5.048425 4.833095 6.165672 3.379506 22 O 4.185817 3.774180 2.746114 4.457734 1.216942 23 O 2.749229 4.586394 4.192492 5.472541 3.403572 16 17 18 19 20 16 C 0.000000 17 C 1.348890 0.000000 18 C 2.303916 1.497077 0.000000 19 O 2.356476 2.356478 1.409907 0.000000 20 H 1.090458 2.216519 3.379506 3.383404 0.000000 21 H 2.216519 1.090458 2.268144 3.383407 2.760682 22 O 2.508822 3.505490 3.403577 2.239903 2.929326 23 O 3.505489 2.508822 1.216939 2.239904 4.566072 21 22 23 21 H 0.000000 22 O 4.566074 0.000000 23 O 2.929329 4.443853 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950116 0.6252651 0.5352949 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5067579149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000231 0.000000 0.000104 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.947685208330E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.62D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.37D-08 Max=9.84D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 -0.000150405 0.000015730 -0.000071005 2 6 -0.000278400 -0.000010080 -0.000185031 3 6 -0.000279592 0.000010783 -0.000185271 4 6 -0.000152324 -0.000014712 -0.000071748 5 1 -0.000011692 0.000001127 -0.000006053 6 1 -0.000027724 0.000002921 -0.000029480 7 1 -0.000027861 -0.000003016 -0.000029625 8 1 -0.000011985 -0.000001042 -0.000006175 9 6 -0.000000162 0.000007613 0.000037180 10 1 0.000015615 -0.000002218 0.000008243 11 1 -0.000011168 -0.000001922 0.000014765 12 6 0.000000359 -0.000006380 0.000037042 13 1 -0.000010920 0.000002179 0.000014658 14 1 0.000015572 0.000002189 0.000008133 15 6 0.000086207 0.000003003 0.000062759 16 6 0.000494817 -0.000015251 0.000154685 17 6 0.000495077 0.000012805 0.000154624 18 6 0.000086545 -0.000003717 0.000062687 19 8 -0.000207724 0.000000339 0.000022343 20 1 0.000071079 0.000015810 -0.000003802 21 1 0.000071036 -0.000016231 -0.000003805 22 8 -0.000083535 0.000035464 0.000007542 23 8 -0.000082817 -0.000035393 0.000007334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495077 RMS 0.000115502 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 = 0.000000023 at pt 123 Maximum DWI gradient std dev = 0.035023918 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 15.12672 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067317 -1.404117 -0.497794 2 6 0 -2.726289 -0.714658 0.446758 3 6 0 -2.720896 0.733311 0.443358 4 6 0 -2.056837 1.413397 -0.504420 5 1 0 -2.073700 -2.505472 -0.513814 6 1 0 -3.297865 -1.217757 1.240571 7 1 0 -3.288685 1.244377 1.234796 8 1 0 -2.055016 2.514683 -0.525617 9 6 0 -1.283355 0.760061 -1.586391 10 1 0 -1.680335 1.128164 -2.572569 11 1 0 -0.216419 1.120447 -1.518531 12 6 0 -1.289004 -0.761651 -1.582805 13 1 0 -0.224771 -1.129612 -1.513222 14 1 0 -1.688708 -1.131439 -2.567250 15 6 0 1.663399 -1.140410 0.399131 16 6 0 1.140518 -0.675143 1.722525 17 6 0 1.144253 0.673740 1.721019 18 6 0 1.669705 1.133150 0.396598 19 8 0 1.974063 -0.005350 -0.377366 20 1 0 0.826159 -1.379327 2.493507 21 1 0 0.833802 1.381374 2.490424 22 8 0 1.860077 -2.226669 -0.113014 23 8 0 1.872431 2.217152 -0.117959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342302 0.000000 3 C 2.425186 1.447983 0.000000 4 C 2.817541 2.425185 1.342302 0.000000 5 H 1.101490 2.134382 3.438714 3.918916 0.000000 6 H 2.137964 1.099976 2.185202 3.392361 2.496930 7 H 3.392363 2.185203 1.099976 2.137964 4.312215 8 H 3.918918 3.438716 2.134384 1.101492 5.020204 9 C 2.546234 2.896645 2.487392 1.481817 3.526865 10 H 3.296497 3.688678 3.214730 2.121403 4.194821 11 H 3.292591 3.678236 3.204885 2.121646 4.195979 12 C 1.481817 2.487392 2.896646 2.546235 2.190753 13 H 2.121656 3.204887 3.678223 3.292574 2.512040 14 H 2.121402 3.214736 3.688694 3.296510 2.500557 15 C 3.846070 4.410543 4.768105 4.602010 4.082005 16 C 3.968807 4.072019 4.304710 4.420901 4.322327 17 C 4.422081 4.304937 4.071283 3.968205 5.045502 18 C 4.604671 4.768823 4.409018 3.844151 5.299198 19 O 4.278294 4.824479 4.823053 4.275178 4.759581 20 H 4.161814 4.153415 4.609550 5.009845 4.326819 21 H 5.010479 4.609140 4.152872 4.162441 5.708466 22 O 4.031014 4.861510 5.482367 5.361483 3.963959 23 O 5.364650 5.482940 4.859579 4.029209 6.166995 6 7 8 9 10 6 H 0.000000 7 H 2.462158 0.000000 8 H 4.312215 2.496932 0.000000 9 C 3.995214 3.494997 2.190753 0.000000 10 H 4.760230 4.134770 2.500567 1.125006 0.000000 11 H 4.751332 4.127346 2.512014 1.128201 1.803914 12 C 3.494997 3.995215 3.526866 1.521727 2.168911 13 H 4.127354 4.751315 4.195957 2.167215 2.887636 14 H 4.134772 4.760250 4.194837 2.168910 2.259625 15 C 5.032707 5.559558 5.295420 4.029572 5.015774 16 C 4.497328 4.851833 5.043865 4.345562 5.445821 17 C 4.851907 4.495885 4.321085 4.103620 5.159429 18 C 5.560199 5.029968 4.078317 3.576592 4.476467 19 O 5.646315 5.644236 4.754580 3.557861 4.411168 20 H 4.313181 5.039854 5.707854 5.066814 6.183458 21 H 5.038679 4.311644 4.327374 4.635603 5.658525 22 O 5.427197 6.354094 6.162680 4.579582 5.462494 23 O 6.354224 5.423408 3.959741 3.773380 4.453443 11 12 13 14 15 11 H 0.000000 12 C 2.167225 0.000000 13 H 2.250081 1.128198 0.000000 14 H 2.887636 1.125006 1.803910 0.000000 15 C 3.510359 3.576061 2.687451 4.476172 0.000000 16 C 3.945867 4.103081 3.541273 5.158963 1.497081 17 C 3.541986 4.346992 3.947990 5.447348 2.303919 18 C 2.688001 4.032650 3.515188 5.019134 2.273570 19 O 2.714386 3.559871 2.718272 4.413566 1.409901 20 H 4.840691 4.633763 4.149781 5.656612 2.268140 21 H 4.152442 5.068536 4.843017 6.185254 3.379517 22 O 4.182165 3.771376 2.740567 4.451593 1.216936 23 O 2.743658 4.584071 4.188776 5.467522 3.403572 16 17 18 19 20 16 C 0.000000 17 C 1.348889 0.000000 18 C 2.303919 1.497080 0.000000 19 O 2.356472 2.356474 1.409907 0.000000 20 H 1.090463 2.216530 3.379517 3.383401 0.000000 21 H 2.216530 1.090463 2.268140 3.383404 2.760714 22 O 2.508825 3.505490 3.403576 2.239896 2.929321 23 O 3.505488 2.508825 1.216934 2.239897 4.566081 21 22 23 21 H 0.000000 22 O 4.566083 0.000000 23 O 2.929323 4.443841 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950096 0.6224173 0.5332083 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2530173649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000242 0.000000 0.000103 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.948434231616E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.59D-08 Max=6.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.36D-08 Max=9.62D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138992 0.000015987 -0.000065474 2 6 -0.000257918 -0.000010342 -0.000175100 3 6 -0.000259062 0.000010941 -0.000175308 4 6 -0.000140822 -0.000015007 -0.000066163 5 1 -0.000010753 0.000001148 -0.000005596 6 1 -0.000025283 0.000002968 -0.000028419 7 1 -0.000025411 -0.000003080 -0.000028561 8 1 -0.000011032 -0.000001066 -0.000005710 9 6 0.000001526 0.000007710 0.000037006 10 1 0.000015073 -0.000002236 0.000008719 11 1 -0.000011186 -0.000001925 0.000013905 12 6 0.000002031 -0.000006445 0.000036845 13 1 -0.000010934 0.000002176 0.000013802 14 1 0.000015032 0.000002221 0.000008600 15 6 0.000078676 0.000002708 0.000059777 16 6 0.000465622 -0.000015347 0.000136901 17 6 0.000465858 0.000013023 0.000136817 18 6 0.000078972 -0.000003389 0.000059669 19 8 -0.000199883 0.000000312 0.000030221 20 1 0.000067398 0.000015983 -0.000006362 21 1 0.000067349 -0.000016386 -0.000006365 22 8 -0.000083421 0.000036107 0.000010543 23 8 -0.000082837 -0.000036063 0.000010254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465858 RMS 0.000108302 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 = 0.000000023 at pt 127 Maximum DWI gradient std dev = 0.037859689 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 15.39215 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073092 -1.404093 -0.500827 2 6 0 -2.737695 -0.714639 0.439770 3 6 0 -2.732350 0.733326 0.436356 4 6 0 -2.062696 1.413411 -0.507472 5 1 0 -2.079137 -2.505446 -0.516700 6 1 0 -3.313750 -1.217737 1.230334 7 1 0 -3.304661 1.244387 1.224530 8 1 0 -2.060610 2.514694 -0.528542 9 6 0 -1.283083 0.760083 -1.585023 10 1 0 -1.674522 1.128139 -2.573435 11 1 0 -0.216528 1.120472 -1.511260 12 6 0 -1.288709 -0.761626 -1.581443 13 1 0 -0.224842 -1.129526 -1.506003 14 1 0 -1.682901 -1.131425 -2.568108 15 6 0 1.667019 -1.140429 0.401053 16 6 0 1.159693 -0.675187 1.730499 17 6 0 1.163435 0.673695 1.728990 18 6 0 1.673338 1.133139 0.398514 19 8 0 1.968608 -0.005348 -0.378982 20 1 0 0.854494 -1.379406 2.505128 21 1 0 0.862151 1.381327 2.502039 22 8 0 1.857615 -2.226667 -0.113419 23 8 0 1.869993 2.217144 -0.118376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342298 0.000000 3 C 2.425178 1.447979 0.000000 4 C 2.817531 2.425178 1.342298 0.000000 5 H 1.101485 2.134367 3.438699 3.918903 0.000000 6 H 2.137961 1.099973 2.185194 3.392351 2.496917 7 H 3.392353 2.185196 1.099973 2.137961 4.312196 8 H 3.918904 3.438700 2.134370 1.101486 5.020188 9 C 2.546223 2.896633 2.487381 1.481807 3.526854 10 H 3.296477 3.688572 3.214610 2.121382 4.194855 11 H 3.292602 3.678373 3.205066 2.121731 4.195920 12 C 1.481807 2.487381 2.896635 2.546224 2.190744 13 H 2.121743 3.205088 3.678392 3.292613 2.512028 14 H 2.121379 3.214596 3.688556 3.296461 2.500642 15 C 3.856338 4.425415 4.781909 4.610672 4.091361 16 C 3.995125 4.105749 4.336671 4.444610 4.346237 17 C 4.445716 4.336862 4.105070 3.994605 5.065998 18 C 4.613252 4.782593 4.423954 3.854519 5.306410 19 O 4.278630 4.829361 4.827983 4.275605 4.759590 20 H 4.196086 4.196599 4.648538 5.038411 4.359542 21 H 5.038989 4.648109 4.196116 4.196774 5.733321 22 O 4.034498 4.869201 5.489225 5.364167 3.967162 23 O 5.367265 5.489777 4.867340 4.032794 6.169047 6 7 8 9 10 6 H 0.000000 7 H 2.462148 0.000000 8 H 4.312197 2.496919 0.000000 9 C 3.995200 3.494984 2.190744 0.000000 10 H 4.760133 4.134659 2.500637 1.125010 0.000000 11 H 4.751457 4.127525 2.512017 1.128211 1.803890 12 C 3.494985 3.995201 3.526854 1.521724 2.168896 13 H 4.127550 4.751479 4.195928 2.167197 2.887566 14 H 4.134644 4.760115 4.194840 2.168897 2.259586 15 C 5.049926 5.575219 5.302762 4.032313 5.015962 16 C 4.533897 4.885819 5.064480 4.361175 5.459726 17 C 4.885832 4.532555 4.345134 4.120146 5.174106 18 C 5.575804 5.047291 4.087847 3.579667 4.476681 19 O 5.653591 5.651588 4.754742 3.551608 4.401456 20 H 4.361822 5.081613 5.732800 5.086845 6.202862 21 H 5.080405 4.360401 4.360214 4.657472 5.679722 22 O 5.437521 6.362972 6.164845 4.577148 5.457325 23 O 6.363066 5.433847 3.963131 3.770407 4.447115 11 12 13 14 15 11 H 0.000000 12 C 2.167208 0.000000 13 H 2.250020 1.128208 0.000000 14 H 2.887597 1.125010 1.803886 0.000000 15 C 3.509468 3.579122 2.686284 4.476378 0.000000 16 C 3.953148 4.119600 3.549410 5.173637 1.497083 17 C 3.550088 4.362582 3.955262 5.461240 2.303922 18 C 2.686818 4.035354 3.514247 5.019306 2.273578 19 O 2.706352 3.553587 2.710199 4.403844 1.409900 20 H 4.850551 4.655645 4.161319 5.677816 2.268136 21 H 4.163912 5.088543 4.852869 6.204644 3.379528 22 O 4.178441 3.768394 2.734892 4.445257 1.216931 23 O 2.737952 4.581597 4.184978 5.462339 3.403571 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 C 2.303922 1.497083 0.000000 19 O 2.356467 2.356469 1.409906 0.000000 20 H 1.090468 2.216541 3.379528 3.383397 0.000000 21 H 2.216541 1.090468 2.268135 3.383400 2.760745 22 O 2.508829 3.505489 3.403576 2.239889 2.929317 23 O 3.505487 2.508828 1.216928 2.239890 4.566090 21 22 23 21 H 0.000000 22 O 4.566092 0.000000 23 O 2.929319 4.443830 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950756 0.6196211 0.5311408 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0059458030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000251 0.000000 0.000099 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.949134924901E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.31D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.57D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.35D-08 Max=9.39D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=2.13D-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 -0.000128804 0.000016102 -0.000060666 2 6 -0.000238733 -0.000010496 -0.000165535 3 6 -0.000239834 0.000010999 -0.000165711 4 6 -0.000130556 -0.000015150 -0.000061306 5 1 -0.000009922 0.000001159 -0.000005197 6 1 -0.000022998 0.000002987 -0.000027304 7 1 -0.000023115 -0.000003113 -0.000027443 8 1 -0.000010188 -0.000001078 -0.000005304 9 6 0.000002031 0.000007745 0.000035980 10 1 0.000014389 -0.000002235 0.000009024 11 1 -0.000011195 -0.000001911 0.000012987 12 6 0.000002528 -0.000006444 0.000035804 13 1 -0.000010939 0.000002158 0.000012887 14 1 0.000014351 0.000002233 0.000008900 15 6 0.000072077 0.000002423 0.000057248 16 6 0.000438432 -0.000015439 0.000120649 17 6 0.000438647 0.000013230 0.000120544 18 6 0.000072329 -0.000003072 0.000057107 19 8 -0.000191770 0.000000279 0.000037768 20 1 0.000063925 0.000016147 -0.000008728 21 1 0.000063869 -0.000016532 -0.000008730 22 8 -0.000082488 0.000036715 0.000013695 23 8 -0.000082036 -0.000036706 0.000013330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438647 RMS 0.000101627 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 = 0.000000023 at pt 7 Maximum DWI gradient std dev = 0.040819034 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 15.65759 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078803 -1.404068 -0.503859 2 6 0 -2.749012 -0.714621 0.432750 3 6 0 -2.743718 0.733340 0.429323 4 6 0 -2.068494 1.413427 -0.510522 5 1 0 -2.084504 -2.505420 -0.519580 6 1 0 -3.329525 -1.217720 1.220042 7 1 0 -3.320529 1.244394 1.214210 8 1 0 -2.066137 2.514706 -0.531456 9 6 0 -1.282788 0.760107 -1.583630 10 1 0 -1.668692 1.128115 -2.574237 11 1 0 -0.216648 1.120504 -1.503987 12 6 0 -1.288390 -0.761599 -1.580056 13 1 0 -0.224922 -1.129441 -1.498784 14 1 0 -1.677076 -1.131406 -2.568904 15 6 0 1.670589 -1.140448 0.402986 16 6 0 1.178958 -0.675232 1.738327 17 6 0 1.182706 0.673649 1.736813 18 6 0 1.676918 1.133128 0.400440 19 8 0 1.963046 -0.005345 -0.380486 20 1 0 0.883000 -1.379483 2.516511 21 1 0 0.890669 1.381279 2.513412 22 8 0 1.855027 -2.226665 -0.113759 23 8 0 1.867425 2.217135 -0.118732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342294 0.000000 3 C 2.425171 1.447975 0.000000 4 C 2.817521 2.425170 1.342294 0.000000 5 H 1.101479 2.134353 3.438684 3.918890 0.000000 6 H 2.137958 1.099970 2.185187 3.392342 2.496904 7 H 3.392344 2.185188 1.099970 2.137958 4.312179 8 H 3.918891 3.438685 2.134356 1.101480 5.020173 9 C 2.546213 2.896622 2.487370 1.481796 3.526843 10 H 3.296454 3.688460 3.214483 2.121359 4.194889 11 H 3.292619 3.678518 3.205255 2.121817 4.195863 12 C 1.481796 2.487371 2.896624 2.546213 2.190735 13 H 2.121831 3.205297 3.678570 3.292657 2.512012 14 H 2.121354 3.214449 3.688411 3.296410 2.500729 15 C 3.866498 4.440168 4.795611 4.619255 4.100610 16 C 4.021393 4.139448 4.368632 4.468306 4.370116 17 C 4.469335 4.368785 4.138827 4.020956 5.086496 18 C 4.621749 4.796257 4.438771 3.864781 5.313546 19 O 4.278807 4.834037 4.832709 4.275879 4.759452 20 H 4.230309 4.239766 4.687585 5.067010 4.392227 21 H 5.067529 4.687135 4.239342 4.231058 5.758222 22 O 4.037804 4.876692 5.495909 5.366721 3.970176 23 O 5.369744 5.496436 4.874899 4.036199 6.170976 6 7 8 9 10 6 H 0.000000 7 H 2.462137 0.000000 8 H 4.312180 2.496906 0.000000 9 C 3.995186 3.494972 2.190735 0.000000 10 H 4.760028 4.134539 2.500709 1.125013 0.000000 11 H 4.751592 4.127713 2.512016 1.128221 1.803864 12 C 3.494972 3.995187 3.526843 1.521720 2.168881 13 H 4.127755 4.751653 4.195903 2.167180 2.887496 14 H 4.134508 4.759970 4.194842 2.168883 2.259544 15 C 5.067020 5.590780 5.310034 4.034996 5.016078 16 C 4.570484 4.919862 5.085102 4.376733 5.473516 17 C 4.919812 4.569243 4.369155 4.136602 5.188657 18 C 5.591307 5.064492 4.097274 3.582672 4.476811 19 O 5.660640 5.658716 4.754763 3.545266 4.391674 20 H 4.410483 5.123511 5.757796 5.106823 6.222129 21 H 5.122269 4.409178 4.393015 4.679265 5.700754 22 O 5.447621 6.371666 6.166895 4.574627 5.452072 23 O 6.371721 5.444063 3.966334 3.767320 4.440675 11 12 13 14 15 11 H 0.000000 12 C 2.167193 0.000000 13 H 2.249966 1.128218 0.000000 14 H 2.887559 1.125014 1.803860 0.000000 15 C 3.508578 3.582114 2.685110 4.476503 0.000000 16 C 3.960427 4.136052 3.557537 5.188185 1.497085 17 C 3.558181 4.378112 3.962529 5.475014 2.303926 18 C 2.685628 4.037995 3.513299 5.019402 2.273587 19 O 2.698307 3.547213 2.702108 4.394050 1.409900 20 H 4.860408 4.677454 4.172841 5.698857 2.268131 21 H 4.175362 5.108493 4.862712 6.223893 3.379538 22 O 4.174698 3.765304 2.729172 4.438815 1.216926 23 O 2.732196 4.579027 4.181152 5.457065 3.403572 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 C 2.303926 1.497084 0.000000 19 O 2.356462 2.356463 1.409906 0.000000 20 H 1.090473 2.216552 3.379539 3.383393 0.000000 21 H 2.216552 1.090473 2.268131 3.383395 2.760775 22 O 2.508832 3.505489 3.403576 2.239882 2.929313 23 O 3.505487 2.508832 1.216923 2.239883 4.566099 21 22 23 21 H 0.000000 22 O 4.566100 0.000000 23 O 2.929315 4.443820 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0952059 0.6168667 0.5290865 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.7643248069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000258 0.000001 0.000095 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.949790596353E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.54D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.35D-08 Max=9.32D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=2.11D-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 -0.000119702 0.000016066 -0.000056504 2 6 -0.000220804 -0.000010537 -0.000156298 3 6 -0.000221869 0.000010954 -0.000156446 4 6 -0.000121384 -0.000015141 -0.000057099 5 1 -0.000009188 0.000001158 -0.000004852 6 1 -0.000020873 0.000002977 -0.000026136 7 1 -0.000020982 -0.000003115 -0.000026272 8 1 -0.000009443 -0.000001079 -0.000004952 9 6 0.000001586 0.000007718 0.000034253 10 1 0.000013591 -0.000002212 0.000009170 11 1 -0.000011177 -0.000001882 0.000012031 12 6 0.000002082 -0.000006380 0.000034063 13 1 -0.000010919 0.000002125 0.000011938 14 1 0.000013559 0.000002224 0.000009043 15 6 0.000066305 0.000002161 0.000055103 16 6 0.000413077 -0.000015529 0.000105791 17 6 0.000413262 0.000013428 0.000105661 18 6 0.000066508 -0.000002780 0.000054929 19 8 -0.000183472 0.000000246 0.000044963 20 1 0.000060643 0.000016301 -0.000010915 21 1 0.000060579 -0.000016668 -0.000010915 22 8 -0.000080853 0.000037277 0.000016940 23 8 -0.000080525 -0.000037313 0.000016503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413262 RMS 0.000095431 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 = 0.000000025 at pt 7 Maximum DWI gradient std dev = 0.043897270 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 15.92303 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084465 -1.404043 -0.506903 2 6 0 -2.760231 -0.714603 0.425706 3 6 0 -2.754988 0.733354 0.422267 4 6 0 -2.074246 1.413443 -0.513582 5 1 0 -2.089819 -2.505393 -0.522464 6 1 0 -3.345157 -1.217705 1.209718 7 1 0 -3.336257 1.244399 1.203859 8 1 0 -2.071618 2.514718 -0.534375 9 6 0 -1.282512 0.760134 -1.582242 10 1 0 -1.662911 1.128094 -2.574998 11 1 0 -0.216819 1.120542 -1.496767 12 6 0 -1.288088 -0.761569 -1.578676 13 1 0 -0.225050 -1.129355 -1.491619 14 1 0 -1.671297 -1.131383 -2.569662 15 6 0 1.674123 -1.140469 0.404942 16 6 0 1.198319 -0.675277 1.746014 17 6 0 1.202072 0.673603 1.744494 18 6 0 1.680461 1.133117 0.402385 19 8 0 1.957394 -0.005344 -0.381867 20 1 0 0.911681 -1.379561 2.527657 21 1 0 0.919361 1.381230 2.524546 22 8 0 1.852330 -2.226664 -0.114019 23 8 0 1.864745 2.217125 -0.119011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342291 0.000000 3 C 2.425164 1.447971 0.000000 4 C 2.817512 2.425164 1.342291 0.000000 5 H 1.101473 2.134340 3.438670 3.918877 0.000000 6 H 2.137955 1.099966 2.185180 3.392333 2.496892 7 H 3.392334 2.185181 1.099967 2.137955 4.312162 8 H 3.918879 3.438671 2.134342 1.101475 5.020159 9 C 2.546202 2.896611 2.487360 1.481786 3.526832 10 H 3.296429 3.688342 3.214351 2.121334 4.194923 11 H 3.292638 3.678669 3.205449 2.121904 4.195808 12 C 1.481786 2.487360 2.896613 2.546202 2.190726 13 H 2.121920 3.205510 3.678754 3.292704 2.511993 14 H 2.121327 3.214298 3.688261 3.296357 2.500817 15 C 3.876586 4.454805 4.809213 4.627788 4.109789 16 C 4.047641 4.173113 4.400588 4.492015 4.393992 17 C 4.492964 4.400700 4.172550 4.047286 5.107021 18 C 4.630189 4.809819 4.453472 3.874971 5.320631 19 O 4.278857 4.838513 4.837235 4.276029 4.759196 20 H 4.264509 4.282908 4.726683 5.095661 4.424900 21 H 5.096116 4.726208 4.282541 4.265318 5.783189 22 O 4.040967 4.883988 5.502425 5.369173 3.973041 23 O 5.372112 5.502922 4.882263 4.039461 6.172807 6 7 8 9 10 6 H 0.000000 7 H 2.462127 0.000000 8 H 4.312163 2.496894 0.000000 9 C 3.995171 3.494959 2.190726 0.000000 10 H 4.759917 4.134414 2.500783 1.125017 0.000000 11 H 4.751733 4.127906 2.512012 1.128230 1.803835 12 C 3.494959 3.995173 3.526832 1.521717 2.168865 13 H 4.127965 4.751833 4.195879 2.167166 2.887426 14 H 4.134365 4.759820 4.194843 2.168868 2.259499 15 C 5.083975 5.606226 5.317263 4.037683 5.016196 16 C 4.607061 4.953934 5.105755 4.392291 5.487252 17 C 4.953819 4.605922 4.393176 4.153049 5.203143 18 C 5.606691 5.081555 4.106634 3.585676 4.476938 19 O 5.667452 5.665608 4.754673 3.538905 4.381908 20 H 4.459128 5.165518 5.782864 5.126797 6.241309 21 H 5.164237 4.457939 4.425805 4.701033 5.721674 22 O 5.457485 6.380165 6.168855 4.572075 5.446809 23 O 6.380178 5.454045 3.969389 3.764187 4.434210 11 12 13 14 15 11 H 0.000000 12 C 2.167180 0.000000 13 H 2.249918 1.128226 0.000000 14 H 2.887521 1.125017 1.803832 0.000000 15 C 3.507753 3.585108 2.684013 4.476627 0.000000 16 C 3.967772 4.152497 3.565730 5.202671 1.497086 17 C 3.566340 4.393640 3.969856 5.488730 2.303929 18 C 2.684513 4.040634 3.512407 5.019493 2.273596 19 O 2.690321 3.540816 2.694070 4.384268 1.409900 20 H 4.870320 4.699241 4.184416 5.719792 2.268127 21 H 4.186863 5.128435 4.872606 6.243051 3.379549 22 O 4.170990 3.762173 2.723486 4.432354 1.216921 23 O 2.726466 4.576417 4.177347 5.451770 3.403572 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303929 1.497086 0.000000 19 O 2.356455 2.356457 1.409906 0.000000 20 H 1.090478 2.216563 3.379549 3.383388 0.000000 21 H 2.216563 1.090478 2.268126 3.383390 2.760803 22 O 2.508835 3.505489 3.403577 2.239875 2.929309 23 O 3.505487 2.508835 1.216918 2.239877 4.566107 21 22 23 21 H 0.000000 22 O 4.566109 0.000000 23 O 2.929312 4.443809 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953967 0.6141446 0.5270398 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5269642715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000263 0.000001 0.000089 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.950404290341E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.25D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.51D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.34D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.09D-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 -0.000111555 0.000015891 -0.000052907 2 6 -0.000204088 -0.000010473 -0.000147371 3 6 -0.000205114 0.000010812 -0.000147492 4 6 -0.000113175 -0.000014987 -0.000053457 5 1 -0.000008543 0.000001147 -0.000004554 6 1 -0.000018909 0.000002940 -0.000024921 7 1 -0.000019013 -0.000003088 -0.000025054 8 1 -0.000008791 -0.000001070 -0.000004650 9 6 0.000000437 0.000007635 0.000031985 10 1 0.000012713 -0.000002172 0.000009174 11 1 -0.000011119 -0.000001839 0.000011063 12 6 0.000000935 -0.000006259 0.000031789 13 1 -0.000010861 0.000002078 0.000010976 14 1 0.000012689 0.000002198 0.000009046 15 6 0.000061247 0.000001921 0.000053290 16 6 0.000389385 -0.000015612 0.000092189 17 6 0.000389539 0.000013613 0.000092036 18 6 0.000061417 -0.000002525 0.000053071 19 8 -0.000175114 0.000000215 0.000051771 20 1 0.000057532 0.000016446 -0.000012938 21 1 0.000057460 -0.000016793 -0.000012935 22 8 -0.000078634 0.000037796 0.000020191 23 8 -0.000078437 -0.000037875 0.000019698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389539 RMS 0.000089677 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 = 0.000000025 at pt 27 Maximum DWI gradient std dev = 0.047097990 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 16.18846 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090095 -1.404017 -0.509969 2 6 0 -2.771342 -0.714587 0.418646 3 6 0 -2.766151 0.733367 0.415195 4 6 0 -2.079968 1.413460 -0.516664 5 1 0 -2.095101 -2.505366 -0.525367 6 1 0 -3.360619 -1.217693 1.199386 7 1 0 -3.351817 1.244401 1.193500 8 1 0 -2.077072 2.514732 -0.537310 9 6 0 -1.282294 0.760163 -1.580890 10 1 0 -1.657238 1.128075 -2.575741 11 1 0 -0.217077 1.120588 -1.489650 12 6 0 -1.287841 -0.761536 -1.577333 13 1 0 -0.225261 -1.129268 -1.484558 14 1 0 -1.665623 -1.131356 -2.570402 15 6 0 1.677632 -1.140491 0.406929 16 6 0 1.217782 -0.675324 1.753564 17 6 0 1.221539 0.673556 1.752037 18 6 0 1.683977 1.133105 0.404360 19 8 0 1.951664 -0.005344 -0.383114 20 1 0 0.940540 -1.379638 2.538567 21 1 0 0.948228 1.381179 2.535441 22 8 0 1.849541 -2.226663 -0.114186 23 8 0 1.861971 2.217115 -0.119203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342288 0.000000 3 C 2.425158 1.447967 0.000000 4 C 2.817504 2.425157 1.342287 0.000000 5 H 1.101468 2.134327 3.438656 3.918865 0.000000 6 H 2.137953 1.099963 2.185173 3.392324 2.496880 7 H 3.392325 2.185174 1.099963 2.137952 4.312145 8 H 3.918866 3.438657 2.134329 1.101469 5.020145 9 C 2.546192 2.896600 2.487349 1.481775 3.526821 10 H 3.296403 3.688222 3.214216 2.121308 4.194955 11 H 3.292659 3.678822 3.205644 2.121990 4.195755 12 C 1.481775 2.487349 2.896602 2.546192 2.190718 13 H 2.122008 3.205725 3.678939 3.292753 2.511971 14 H 2.121298 3.214143 3.688108 3.296302 2.500905 15 C 3.886633 4.469329 4.822719 4.636297 4.118929 16 C 4.073895 4.206739 4.432534 4.515762 4.417893 17 C 4.516625 4.432603 4.206233 4.073624 5.127594 18 C 4.638599 4.823281 4.468059 3.885122 5.327692 19 O 4.278808 4.842792 4.841567 4.276085 4.758851 20 H 4.298710 4.326017 4.765821 5.124383 4.457586 21 H 5.124768 4.765319 4.325705 4.299577 5.808239 22 O 4.044023 4.891098 5.508778 5.371548 3.975795 23 O 5.374395 5.509242 4.889438 4.042613 6.174562 6 7 8 9 10 6 H 0.000000 7 H 2.462117 0.000000 8 H 4.312146 2.496881 0.000000 9 C 3.995157 3.494946 2.190717 0.000000 10 H 4.759802 4.134284 2.500856 1.125020 0.000000 11 H 4.751877 4.128101 2.512005 1.128237 1.803805 12 C 3.494947 3.995159 3.526821 1.521714 2.168848 13 H 4.128177 4.752016 4.195858 2.167153 2.887358 14 H 4.134219 4.759667 4.194843 2.168852 2.259452 15 C 5.100777 5.621545 5.324476 4.040430 5.016380 16 C 4.643601 4.988011 5.126463 4.407900 5.500988 17 C 4.987827 4.642566 4.417225 4.169542 5.217625 18 C 5.621945 5.098466 4.115960 3.588742 4.477136 19 O 5.674015 5.672256 4.754501 3.532585 4.372234 20 H 4.507727 5.207602 5.808022 5.146811 6.260449 21 H 5.206280 4.506652 4.458608 4.722825 5.742535 22 O 5.467107 6.388463 6.170750 4.569546 5.441601 23 O 6.388429 5.463785 3.972336 3.761069 4.427801 11 12 13 14 15 11 H 0.000000 12 C 2.167168 0.000000 13 H 2.249877 1.128234 0.000000 14 H 2.887484 1.125021 1.803803 0.000000 15 C 3.507052 3.588166 2.683068 4.476823 0.000000 16 C 3.975243 4.168987 3.574056 5.217152 1.497087 17 C 3.574631 4.409215 3.977305 5.502444 2.303932 18 C 2.683549 4.043325 3.511628 5.019643 2.273605 19 O 2.682459 3.534457 2.686148 4.374575 1.409900 20 H 4.880342 4.721055 4.196107 5.740670 2.268122 21 H 4.198477 5.148412 4.882604 6.262163 3.379558 22 O 4.167362 3.759064 2.717903 4.425955 1.216916 23 O 2.720834 4.573819 4.173609 5.446518 3.403573 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303932 1.497086 0.000000 19 O 2.356448 2.356450 1.409906 0.000000 20 H 1.090482 2.216573 3.379558 3.383382 0.000000 21 H 2.216573 1.090483 2.268122 3.383385 2.760830 22 O 2.508838 3.505488 3.403578 2.239868 2.929307 23 O 3.505486 2.508837 1.216913 2.239870 4.566115 21 22 23 21 H 0.000000 22 O 4.566116 0.000000 23 O 2.929309 4.443798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0956447 0.6114461 0.5249956 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.2927725058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000267 0.000001 0.000082 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.950978826244E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.26D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.33D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.06D-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 -0.000104201 0.000015584 -0.000049767 2 6 -0.000188570 -0.000010302 -0.000138772 3 6 -0.000189578 0.000010570 -0.000138868 4 6 -0.000105760 -0.000014697 -0.000050284 5 1 -0.000007961 0.000001127 -0.000004290 6 1 -0.000017114 0.000002877 -0.000023677 7 1 -0.000017207 -0.000003033 -0.000023804 8 1 -0.000008199 -0.000001049 -0.000004378 9 6 -0.000001183 0.000007500 0.000029356 10 1 0.000011790 -0.000002115 0.000009058 11 1 -0.000011017 -0.000001787 0.000010103 12 6 -0.000000678 -0.000006091 0.000029149 13 1 -0.000010759 0.000002023 0.000010022 14 1 0.000011773 0.000002154 0.000008932 15 6 0.000056775 0.000001716 0.000051688 16 6 0.000367185 -0.000015687 0.000079702 17 6 0.000367339 0.000013784 0.000079539 18 6 0.000056901 -0.000002285 0.000051461 19 8 -0.000166755 0.000000176 0.000058193 20 1 0.000054584 0.000016581 -0.000014805 21 1 0.000054505 -0.000016910 -0.000014799 22 8 -0.000075971 0.000038260 0.000023401 23 8 -0.000075899 -0.000038395 0.000022839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367339 RMS 0.000084332 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 = 0.000000025 at pt 33 Maximum DWI gradient std dev = 0.050427909 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 16.45390 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095704 -1.403991 -0.513066 2 6 0 -2.782338 -0.714572 0.411576 3 6 0 -2.777202 0.733378 0.408115 4 6 0 -2.085674 1.413478 -0.519775 5 1 0 -2.100364 -2.505338 -0.528298 6 1 0 -3.375889 -1.217684 1.189063 7 1 0 -3.367189 1.244401 1.183151 8 1 0 -2.082513 2.514747 -0.540271 9 6 0 -1.282165 0.760196 -1.579597 10 1 0 -1.651721 1.128059 -2.576484 11 1 0 -0.217449 1.120641 -1.482677 12 6 0 -1.287681 -0.761500 -1.576049 13 1 0 -0.225583 -1.129179 -1.477642 14 1 0 -1.660103 -1.131324 -2.571145 15 6 0 1.681128 -1.140513 0.408954 16 6 0 1.237352 -0.675370 1.760980 17 6 0 1.241112 0.673509 1.759445 18 6 0 1.687479 1.133091 0.406371 19 8 0 1.945871 -0.005345 -0.384218 20 1 0 0.969576 -1.379715 2.549243 21 1 0 0.977272 1.381128 2.546100 22 8 0 1.846678 -2.226664 -0.114250 23 8 0 1.859118 2.217103 -0.119295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342284 0.000000 3 C 2.425152 1.447964 0.000000 4 C 2.817495 2.425151 1.342284 0.000000 5 H 1.101463 2.134314 3.438643 3.918853 0.000000 6 H 2.137950 1.099959 2.185166 3.392315 2.496868 7 H 3.392316 2.185167 1.099960 2.137949 4.312128 8 H 3.918854 3.438644 2.134316 1.101464 5.020131 9 C 2.546181 2.896590 2.487338 1.481764 3.526811 10 H 3.296375 3.688101 3.214080 2.121280 4.194987 11 H 3.292682 3.678975 3.205839 2.122074 4.195704 12 C 1.481765 2.487339 2.896591 2.546181 2.190709 13 H 2.122094 3.205939 3.679125 3.292803 2.511946 14 H 2.121269 3.213988 3.687955 3.296247 2.500993 15 C 3.896666 4.483744 4.836132 4.644804 4.128059 16 C 4.100175 4.240322 4.464466 4.539563 4.441838 17 C 4.540336 4.464490 4.239874 4.099988 5.148233 18 C 4.647002 4.836647 4.482538 3.895259 5.334748 19 O 4.278685 4.846881 4.845712 4.276072 4.758440 20 H 4.332928 4.369083 4.804991 5.153188 4.490303 21 H 5.153500 4.804458 4.368825 4.333852 5.833385 22 O 4.047002 4.898031 5.514978 5.373870 3.978472 23 O 5.376616 5.515402 4.896434 4.045687 6.176264 6 7 8 9 10 6 H 0.000000 7 H 2.462108 0.000000 8 H 4.312129 2.496869 0.000000 9 C 3.995143 3.494933 2.190708 0.000000 10 H 4.759686 4.134154 2.500930 1.125024 0.000000 11 H 4.752021 4.128295 2.511996 1.128244 1.803776 12 C 3.494934 3.995145 3.526810 1.521711 2.168831 13 H 4.128387 4.752199 4.195837 2.167141 2.887291 14 H 4.134071 4.759512 4.194843 2.168836 2.259404 15 C 5.117417 5.636728 5.331693 4.043283 5.016686 16 C 4.680084 5.022071 5.147242 4.423604 5.514771 17 C 5.021817 4.679153 4.441321 4.186125 5.232149 18 C 5.637061 5.115217 4.125281 3.591922 4.477466 19 O 5.680327 5.678655 4.754271 3.526358 4.362718 20 H 4.556250 5.249735 5.833281 5.166901 6.279586 21 H 5.248370 4.555289 4.491443 4.744679 5.763377 22 O 5.476484 6.396558 6.172602 4.567082 5.436502 23 O 6.396473 5.473281 3.975207 3.758021 4.421515 11 12 13 14 15 11 H 0.000000 12 C 2.167158 0.000000 13 H 2.249840 1.128240 0.000000 14 H 2.887448 1.125025 1.803774 0.000000 15 C 3.506520 3.591339 2.682335 4.477152 0.000000 16 C 3.982890 4.185567 3.582568 5.231676 1.497087 17 C 3.583110 4.424881 3.984922 5.516201 2.303935 18 C 2.682798 4.046115 3.511008 5.019908 2.273615 19 O 2.674773 3.528186 2.678393 4.365034 1.409900 20 H 4.890519 4.742935 4.207965 5.761534 2.268118 21 H 4.210255 5.168460 4.892749 6.281269 3.379568 22 O 4.163852 3.756031 2.712485 4.419685 1.216911 23 O 2.715358 4.571276 4.169975 5.441364 3.403574 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303935 1.497087 0.000000 19 O 2.356440 2.356442 1.409906 0.000000 20 H 1.090487 2.216583 3.379568 3.383376 0.000000 21 H 2.216583 1.090487 2.268117 3.383379 2.760855 22 O 2.508840 3.505488 3.403578 2.239861 2.929304 23 O 3.505486 2.508840 1.216908 2.239863 4.566123 21 22 23 21 H 0.000000 22 O 4.566124 0.000000 23 O 2.929306 4.443787 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0959473 0.6087642 0.5229495 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0608201467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000269 0.000001 0.000073 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951516829574E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.46D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097533 0.000015175 -0.000046995 2 6 -0.000174200 -0.000010068 -0.000130527 3 6 -0.000175174 0.000010274 -0.000130587 4 6 -0.000099044 -0.000014308 -0.000047481 5 1 -0.000007442 0.000001100 -0.000004058 6 1 -0.000015479 0.000002798 -0.000022423 7 1 -0.000015564 -0.000002960 -0.000022546 8 1 -0.000007665 -0.000001021 -0.000004137 9 6 -0.000003042 0.000007324 0.000026528 10 1 0.000010857 -0.000002046 0.000008852 11 1 -0.000010867 -0.000001725 0.000009176 12 6 -0.000002524 -0.000005886 0.000026326 13 1 -0.000010610 0.000001959 0.000009099 14 1 0.000010846 0.000002096 0.000008728 15 6 0.000052796 0.000001535 0.000050293 16 6 0.000346359 -0.000015750 0.000068237 17 6 0.000346498 0.000013945 0.000068054 18 6 0.000052835 -0.000002063 0.000050045 19 8 -0.000158503 0.000000136 0.000064162 20 1 0.000051781 0.000016704 -0.000016531 21 1 0.000051698 -0.000017018 -0.000016521 22 8 -0.000073006 0.000038679 0.000026457 23 8 -0.000073017 -0.000038880 0.000025850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346498 RMS 0.000079366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 37 Maximum DWI gradient std dev = 0.053902379 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 16.71934 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101304 -1.403963 -0.516202 2 6 0 -2.793216 -0.714558 0.404503 3 6 0 -2.788136 0.733389 0.401031 4 6 0 -2.091374 1.413498 -0.522924 5 1 0 -2.105622 -2.505309 -0.531267 6 1 0 -3.390953 -1.217677 1.178767 7 1 0 -3.382356 1.244399 1.172831 8 1 0 -2.087954 2.514763 -0.543267 9 6 0 -1.282148 0.760232 -1.578383 10 1 0 -1.646396 1.128047 -2.577243 11 1 0 -0.217957 1.120700 -1.475878 12 6 0 -1.287631 -0.761462 -1.574845 13 1 0 -0.226036 -1.129087 -1.470900 14 1 0 -1.654769 -1.131288 -2.571904 15 6 0 1.684619 -1.140537 0.411024 16 6 0 1.257029 -0.675418 1.768264 17 6 0 1.260792 0.673462 1.766719 18 6 0 1.690973 1.133077 0.408424 19 8 0 1.940024 -0.005347 -0.385173 20 1 0 0.998787 -1.379791 2.559682 21 1 0 1.006488 1.381076 2.556519 22 8 0 1.843754 -2.226665 -0.114201 23 8 0 1.856201 2.217090 -0.119279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342281 0.000000 3 C 2.425145 1.447961 0.000000 4 C 2.817486 2.425144 1.342281 0.000000 5 H 1.101457 2.134301 3.438629 3.918841 0.000000 6 H 2.137947 1.099956 2.185159 3.392306 2.496856 7 H 3.392307 2.185160 1.099956 2.137947 4.312112 8 H 3.918842 3.438631 2.134303 1.101459 5.020117 9 C 2.546171 2.896579 2.487328 1.481754 3.526800 10 H 3.296347 3.687980 3.213945 2.121253 4.195018 11 H 3.292704 3.679126 3.206029 2.122155 4.195654 12 C 1.481755 2.487329 2.896581 2.546171 2.190700 13 H 2.122177 3.206148 3.679307 3.292853 2.511920 14 H 2.121239 3.213834 3.687803 3.296192 2.501080 15 C 3.906706 4.498055 4.849457 4.653329 4.137202 16 C 4.126496 4.273858 4.496379 4.563432 4.465845 17 C 4.564112 4.496355 4.273466 4.126395 5.168952 18 C 4.655414 4.849920 4.496913 3.905406 5.341817 19 O 4.278508 4.850786 4.849675 4.276010 4.757983 20 H 4.367175 4.412099 4.844181 5.182086 4.523065 21 H 5.182319 4.843615 4.411893 4.368154 5.858638 22 O 4.049929 4.904794 5.521032 5.376157 3.981100 23 O 5.378793 5.521411 4.903260 4.048708 6.177930 6 7 8 9 10 6 H 0.000000 7 H 2.462098 0.000000 8 H 4.312113 2.496857 0.000000 9 C 3.995130 3.494921 2.190700 0.000000 10 H 4.759570 4.134024 2.501003 1.125027 0.000000 11 H 4.752163 4.128485 2.511984 1.128250 1.803746 12 C 3.494921 3.995131 3.526800 1.521708 2.168814 13 H 4.128594 4.752379 4.195817 2.167130 2.887225 14 H 4.133925 4.759358 4.194843 2.168821 2.259357 15 C 5.133888 5.651769 5.338931 4.046278 5.017158 16 C 4.716491 5.056098 5.168108 4.439432 5.528634 17 C 5.055772 4.715665 4.465481 4.202830 5.246751 18 C 5.652031 5.131801 4.134617 3.595255 4.477976 19 O 5.686384 5.684802 4.754004 3.520263 4.353408 20 H 4.604675 5.291894 5.858653 5.187094 6.298750 21 H 5.290483 4.603827 4.524322 4.766625 5.784232 22 O 5.485616 6.404448 6.174428 4.564717 5.431557 23 O 6.404309 5.482532 3.978031 3.755083 4.415404 11 12 13 14 15 11 H 0.000000 12 C 2.167148 0.000000 13 H 2.249807 1.128245 0.000000 14 H 2.887414 1.125029 1.803745 0.000000 15 C 3.506192 3.594668 2.681859 4.477662 0.000000 16 C 3.990749 4.202271 3.591306 5.246280 1.497087 17 C 3.591818 4.440666 3.992745 5.530034 2.303937 18 C 2.682305 4.049039 3.510579 5.020329 2.273624 19 O 2.667302 3.522043 2.670844 4.355695 1.409899 20 H 4.900884 4.764909 4.220028 5.782413 2.268113 21 H 4.222237 5.188605 4.903074 6.300396 3.379577 22 O 4.160489 3.753115 2.707275 4.413595 1.216906 23 O 2.710085 4.568820 4.166471 5.436352 3.403574 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303937 1.497086 0.000000 19 O 2.356431 2.356433 1.409905 0.000000 20 H 1.090492 2.216592 3.379577 3.383370 0.000000 21 H 2.216592 1.090492 2.268113 3.383372 2.760879 22 O 2.508842 3.505487 3.403579 2.239854 2.929303 23 O 3.505485 2.508842 1.216903 2.239856 4.566130 21 22 23 21 H 0.000000 22 O 4.566131 0.000000 23 O 2.929305 4.443775 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0963027 0.6060935 0.5208985 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.8303854902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000270 0.000001 0.000064 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952020753991E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.43D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=9.32D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091451 0.000014696 -0.000044538 2 6 -0.000160912 -0.000009763 -0.000122629 3 6 -0.000161858 0.000009911 -0.000122669 4 6 -0.000092907 -0.000013843 -0.000044984 5 1 -0.000006978 0.000001065 -0.000003853 6 1 -0.000013990 0.000002701 -0.000021177 7 1 -0.000014071 -0.000002868 -0.000021295 8 1 -0.000007197 -0.000000989 -0.000003929 9 6 -0.000004941 0.000007122 0.000023676 10 1 0.000009942 -0.000001970 0.000008581 11 1 -0.000010676 -0.000001659 0.000008295 12 6 -0.000004421 -0.000005661 0.000023468 13 1 -0.000010425 0.000001889 0.000008226 14 1 0.000009940 0.000002033 0.000008463 15 6 0.000049236 0.000001394 0.000049034 16 6 0.000326777 -0.000015806 0.000057676 17 6 0.000326895 0.000014091 0.000057477 18 6 0.000049251 -0.000001909 0.000048756 19 8 -0.000150517 0.000000105 0.000069658 20 1 0.000049111 0.000016818 -0.000018130 21 1 0.000049020 -0.000017112 -0.000018116 22 8 -0.000069856 0.000039041 0.000029328 23 8 -0.000069972 -0.000039288 0.000028683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326895 RMS 0.000074757 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 = 0.000000025 at pt 41 Maximum DWI gradient std dev = 0.057527056 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 16.98477 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106903 -1.403934 -0.519382 2 6 0 -2.803972 -0.714545 0.397433 3 6 0 -2.798951 0.733399 0.393951 4 6 0 -2.097076 1.413518 -0.526115 5 1 0 -2.110884 -2.505278 -0.534280 6 1 0 -3.405799 -1.217673 1.168512 7 1 0 -3.397308 1.244394 1.162552 8 1 0 -2.093406 2.514780 -0.546305 9 6 0 -1.282258 0.760272 -1.577260 10 1 0 -1.641287 1.128039 -2.578030 11 1 0 -0.218613 1.120765 -1.469274 12 6 0 -1.287707 -0.761419 -1.573733 13 1 0 -0.226634 -1.128991 -1.464352 14 1 0 -1.649648 -1.131249 -2.572694 15 6 0 1.688110 -1.140561 0.413141 16 6 0 1.276814 -0.675466 1.775416 17 6 0 1.280579 0.673414 1.773859 18 6 0 1.694466 1.133062 0.410522 19 8 0 1.934129 -0.005351 -0.385975 20 1 0 1.028171 -1.379866 2.569883 21 1 0 1.035874 1.381023 2.566697 22 8 0 1.840778 -2.226668 -0.114033 23 8 0 1.853228 2.217075 -0.119149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342279 0.000000 3 C 2.425139 1.447958 0.000000 4 C 2.817477 2.425138 1.342278 0.000000 5 H 1.101452 2.134288 3.438616 3.918829 0.000000 6 H 2.137944 1.099952 2.185153 3.392297 2.496844 7 H 3.392298 2.185154 1.099952 2.137944 4.312096 8 H 3.918830 3.438618 2.134290 1.101454 5.020104 9 C 2.546161 2.896569 2.487318 1.481744 3.526790 10 H 3.296319 3.687863 3.213814 2.121225 4.195048 11 H 3.292726 3.679272 3.206213 2.122234 4.195604 12 C 1.481744 2.487319 2.896571 2.546161 2.190691 13 H 2.122258 3.206351 3.679484 3.292901 2.511892 14 H 2.121210 3.213684 3.687654 3.296137 2.501165 15 C 3.916770 4.512265 4.862695 4.661883 4.146374 16 C 4.152867 4.307340 4.528267 4.587378 4.489923 17 C 4.587958 4.528193 4.307006 4.152853 5.189760 18 C 4.663848 4.863103 4.511186 3.915576 5.348912 19 O 4.278291 4.854512 4.853460 4.275914 4.757495 20 H 4.401457 4.455055 4.883383 5.211082 4.555880 21 H 5.211230 4.882779 4.454898 4.402490 5.884002 22 O 4.052825 4.911397 5.526946 5.378426 3.983700 23 O 5.380942 5.527275 4.909922 4.051695 6.179575 6 7 8 9 10 6 H 0.000000 7 H 2.462089 0.000000 8 H 4.312097 2.496846 0.000000 9 C 3.995116 3.494908 2.190691 0.000000 10 H 4.759458 4.133897 2.501074 1.125031 0.000000 11 H 4.752300 4.128667 2.511971 1.128255 1.803718 12 C 3.494909 3.995118 3.526789 1.521705 2.168798 13 H 4.128793 4.752553 4.195798 2.167120 2.887162 14 H 4.133782 4.759208 4.194842 2.168805 2.259310 15 C 5.150188 5.666666 5.346206 4.049439 5.017822 16 C 4.752808 5.090077 5.189069 4.455405 5.542602 17 C 5.089674 4.752088 4.489717 4.219678 5.261457 18 C 5.666851 5.148214 4.143988 3.598769 4.478696 19 O 5.692186 5.690696 4.753715 3.514326 4.344339 20 H 4.652981 5.334059 5.884143 5.207406 6.317959 21 H 5.332598 4.652246 4.557256 4.788679 5.805119 22 O 5.494503 6.412136 6.176244 4.562478 5.426796 23 O 6.411937 5.491539 3.980830 3.752285 4.409505 11 12 13 14 15 11 H 0.000000 12 C 2.167139 0.000000 13 H 2.249776 1.128250 0.000000 14 H 2.887381 1.125033 1.803717 0.000000 15 C 3.506091 3.598180 2.681671 4.478384 0.000000 16 C 3.998844 4.219118 3.600297 5.260987 1.497087 17 C 3.600779 4.456592 4.000796 5.543966 2.303940 18 C 2.682099 4.052121 3.510365 5.020934 2.273633 19 O 2.660070 3.516054 2.663524 4.346590 1.409898 20 H 4.911457 4.786995 4.232319 5.803329 2.268109 21 H 4.234445 5.208862 4.913599 6.319563 3.379585 22 O 4.157292 3.750346 2.702304 4.407724 1.216901 23 O 2.705043 4.566477 4.163119 5.431510 3.403574 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303940 1.497086 0.000000 19 O 2.356422 2.356424 1.409904 0.000000 20 H 1.090496 2.216602 3.379585 3.383363 0.000000 21 H 2.216602 1.090496 2.268108 3.383366 2.760902 22 O 2.508844 3.505486 3.403579 2.239847 2.929302 23 O 3.505485 2.508844 1.216898 2.239848 4.566136 21 22 23 21 H 0.000000 22 O 4.566138 0.000000 23 O 2.929304 4.443763 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0967100 0.6034302 0.5188402 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.6009576422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000271 0.000001 0.000054 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952492895365E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.41D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.31D-08 Max=9.31D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085833 0.000014166 -0.000042294 2 6 -0.000148672 -0.000009420 -0.000115125 3 6 -0.000149596 0.000009519 -0.000115146 4 6 -0.000087238 -0.000013327 -0.000042712 5 1 -0.000006550 0.000001027 -0.000003665 6 1 -0.000012647 0.000002597 -0.000019960 7 1 -0.000012721 -0.000002767 -0.000020074 8 1 -0.000006761 -0.000000952 -0.000003736 9 6 -0.000006749 0.000006903 0.000020910 10 1 0.000009071 -0.000001891 0.000008275 11 1 -0.000010454 -0.000001593 0.000007474 12 6 -0.000006222 -0.000005422 0.000020700 13 1 -0.000010207 0.000001818 0.000007409 14 1 0.000009075 0.000001963 0.000008162 15 6 0.000045993 0.000001289 0.000047859 16 6 0.000308337 -0.000015853 0.000047922 17 6 0.000308436 0.000014223 0.000047705 18 6 0.000045977 -0.000001777 0.000047561 19 8 -0.000142802 0.000000074 0.000074692 20 1 0.000046568 0.000016922 -0.000019609 21 1 0.000046471 -0.000017198 -0.000019589 22 8 -0.000066635 0.000039356 0.000031958 23 8 -0.000066842 -0.000039655 0.000031284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308436 RMS 0.000070481 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.061332473 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 17.25021 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112505 -1.403904 -0.522607 2 6 0 -2.814607 -0.714533 0.390370 3 6 0 -2.809645 0.733409 0.386878 4 6 0 -2.102785 1.413539 -0.529351 5 1 0 -2.116156 -2.505247 -0.537340 6 1 0 -3.420423 -1.217671 1.158305 7 1 0 -3.412042 1.244386 1.152324 8 1 0 -2.098874 2.514799 -0.549388 9 6 0 -1.282504 0.760315 -1.576237 10 1 0 -1.636405 1.128035 -2.578853 11 1 0 -0.219423 1.120836 -1.462873 12 6 0 -1.287915 -0.761374 -1.572722 13 1 0 -0.227382 -1.128892 -1.458010 14 1 0 -1.644750 -1.131207 -2.573521 15 6 0 1.691605 -1.140586 0.415309 16 6 0 1.296705 -0.675514 1.782433 17 6 0 1.300469 0.673366 1.780864 18 6 0 1.697961 1.133046 0.412668 19 8 0 1.928190 -0.005357 -0.386621 20 1 0 1.057721 -1.379941 2.579841 21 1 0 1.065424 1.380969 2.576629 22 8 0 1.837760 -2.226671 -0.113742 23 8 0 1.850209 2.217059 -0.118901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342276 0.000000 3 C 2.425134 1.447955 0.000000 4 C 2.817468 2.425133 1.342276 0.000000 5 H 1.101447 2.134276 3.438604 3.918817 0.000000 6 H 2.137942 1.099948 2.185146 3.392289 2.496833 7 H 3.392290 2.185147 1.099948 2.137942 4.312080 8 H 3.918818 3.438605 2.134278 1.101448 5.020090 9 C 2.546151 2.896560 2.487309 1.481733 3.526780 10 H 3.296292 3.687750 3.213687 2.121198 4.195078 11 H 3.292745 3.679411 3.206389 2.122309 4.195555 12 C 1.481734 2.487310 2.896562 2.546151 2.190683 13 H 2.122334 3.206546 3.679655 3.292947 2.511863 14 H 2.121181 3.213538 3.687510 3.296082 2.501248 15 C 3.926865 4.526377 4.875850 4.670475 4.155584 16 C 4.179291 4.340766 4.560126 4.611402 4.514077 17 C 4.611878 4.559999 4.340489 4.179365 5.210660 18 C 4.672312 4.876198 4.525360 3.925780 5.356041 19 O 4.278043 4.858062 4.857073 4.275793 4.756985 20 H 4.435774 4.497941 4.922586 5.240173 4.588750 21 H 5.240230 4.921941 4.497833 4.436859 5.909478 22 O 4.055701 4.917846 5.532727 5.380684 3.986288 23 O 5.383071 5.533001 4.916429 4.054661 6.181207 6 7 8 9 10 6 H 0.000000 7 H 2.462079 0.000000 8 H 4.312081 2.496834 0.000000 9 C 3.995103 3.494896 2.190683 0.000000 10 H 4.759350 4.133776 2.501143 1.125034 0.000000 11 H 4.752430 4.128842 2.511956 1.128259 1.803691 12 C 3.494897 3.995105 3.526779 1.521703 2.168781 13 H 4.128983 4.752720 4.195778 2.167110 2.887102 14 H 4.133645 4.759063 4.194841 2.168790 2.259264 15 C 5.166315 5.681416 5.353523 4.052778 5.018695 16 C 4.789026 5.123998 5.210129 4.471531 5.556684 17 C 5.123517 4.788412 4.514032 4.236678 5.276275 18 C 5.681522 5.164457 4.153402 3.602477 4.479644 19 O 5.697733 5.696340 4.753412 3.508561 4.335528 20 H 4.701156 5.376214 5.909752 5.227843 6.337222 21 H 5.374700 4.700532 4.590244 4.810850 5.826049 22 O 5.503152 6.419625 6.178059 4.560376 5.422237 23 O 6.419361 5.500308 3.983620 3.749643 4.403840 11 12 13 14 15 11 H 0.000000 12 C 2.167130 0.000000 13 H 2.249746 1.128255 0.000000 14 H 2.887350 1.125036 1.803691 0.000000 15 C 3.506226 3.601889 2.681784 4.479336 0.000000 16 C 4.007184 4.236118 3.609551 5.275807 1.497086 17 C 3.610004 4.472666 4.009085 5.558009 2.303942 18 C 2.682193 4.055373 3.510375 5.021740 2.273642 19 O 2.653087 3.510232 2.656444 4.337738 1.409897 20 H 4.922247 4.809200 4.244850 5.824290 2.268105 21 H 4.246890 5.229240 4.924333 6.338778 3.379593 22 O 4.154270 3.747741 2.697589 4.402094 1.216896 23 O 2.700248 4.564261 4.159925 5.426857 3.403574 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303943 1.497086 0.000000 19 O 2.356412 2.356414 1.409903 0.000000 20 H 1.090500 2.216611 3.379593 3.383356 0.000000 21 H 2.216611 1.090500 2.268104 3.383358 2.760923 22 O 2.508846 3.505486 3.403579 2.239839 2.929301 23 O 3.505484 2.508846 1.216893 2.239840 4.566143 21 22 23 21 H 0.000000 22 O 4.566144 0.000000 23 O 2.929303 4.443750 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971691 0.6007725 0.5167735 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.3722423057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000271 0.000001 0.000044 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952935400016E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.30D-08 Max=9.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080618 0.000013616 -0.000040207 2 6 -0.000137413 -0.000009058 -0.000108040 3 6 -0.000138315 0.000009115 -0.000108044 4 6 -0.000081972 -0.000012797 -0.000040598 5 1 -0.000006154 0.000000988 -0.000003489 6 1 -0.000011432 0.000002490 -0.000018792 7 1 -0.000011500 -0.000002663 -0.000018903 8 1 -0.000006358 -0.000000913 -0.000003556 9 6 -0.000008352 0.000006678 0.000018333 10 1 0.000008261 -0.000001811 0.000007958 11 1 -0.000010209 -0.000001528 0.000006719 12 6 -0.000007827 -0.000005186 0.000018121 13 1 -0.000009966 0.000001747 0.000006660 14 1 0.000008271 0.000001892 0.000007848 15 6 0.000043012 0.000001209 0.000046733 16 6 0.000290948 -0.000015892 0.000038895 17 6 0.000291028 0.000014344 0.000038665 18 6 0.000042967 -0.000001670 0.000046419 19 8 -0.000135413 0.000000044 0.000079263 20 1 0.000044144 0.000017018 -0.000020981 21 1 0.000044042 -0.000017276 -0.000020954 22 8 -0.000063429 0.000039632 0.000034322 23 8 -0.000063716 -0.000039979 0.000033628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291028 RMS 0.000066515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.065338841 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 17.51564 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118112 -1.403873 -0.525877 2 6 0 -2.825122 -0.714522 0.383315 3 6 0 -2.820222 0.733417 0.379815 4 6 0 -2.108504 1.413562 -0.532631 5 1 0 -2.121441 -2.505214 -0.540447 6 1 0 -3.434828 -1.217673 1.148153 7 1 0 -3.426560 1.244376 1.142149 8 1 0 -2.104363 2.514818 -0.552517 9 6 0 -1.282886 0.760362 -1.575315 10 1 0 -1.631749 1.128037 -2.579714 11 1 0 -0.220385 1.120911 -1.456676 12 6 0 -1.288257 -0.761325 -1.571811 13 1 0 -0.228278 -1.128788 -1.451873 14 1 0 -1.640075 -1.131160 -2.574388 15 6 0 1.695105 -1.140613 0.417525 16 6 0 1.316697 -0.675563 1.789313 17 6 0 1.320460 0.673318 1.787729 18 6 0 1.701458 1.133028 0.414860 19 8 0 1.922211 -0.005363 -0.387110 20 1 0 1.087429 -1.380016 2.589552 21 1 0 1.095130 1.380915 2.586311 22 8 0 1.834705 -2.226675 -0.113327 23 8 0 1.847148 2.217041 -0.118533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342273 0.000000 3 C 2.425128 1.447952 0.000000 4 C 2.817460 2.425127 1.342273 0.000000 5 H 1.101442 2.134264 3.438591 3.918805 0.000000 6 H 2.137940 1.099945 2.185139 3.392280 2.496822 7 H 3.392281 2.185140 1.099945 2.137939 4.312064 8 H 3.918806 3.438592 2.134265 1.101444 5.020076 9 C 2.546141 2.896551 2.487300 1.481724 3.526771 10 H 3.296266 3.687643 3.213566 2.121172 4.195107 11 H 3.292763 3.679543 3.206556 2.122380 4.195506 12 C 1.481724 2.487301 2.896553 2.546141 2.190675 13 H 2.122407 3.206732 3.679818 3.292992 2.511834 14 H 2.121152 3.213399 3.687372 3.296029 2.501330 15 C 3.936996 4.540393 4.888925 4.679107 4.164837 16 C 4.205765 4.374130 4.591951 4.635501 4.538303 17 C 4.635868 4.591768 4.373910 4.205927 5.231649 18 C 4.680809 4.889209 4.539439 3.936019 5.363205 19 O 4.277768 4.861443 4.860519 4.275650 4.756457 20 H 4.470119 4.540751 4.961782 5.269354 4.621668 21 H 5.269315 4.961091 4.540690 4.471256 5.935061 22 O 4.058567 4.924149 5.538383 5.382939 3.988872 23 O 5.385187 5.538594 4.922788 4.057615 6.182831 6 7 8 9 10 6 H 0.000000 7 H 2.462070 0.000000 8 H 4.312065 2.496823 0.000000 9 C 3.995091 3.494885 2.190674 0.000000 10 H 4.759248 4.133661 2.501210 1.125037 0.000000 11 H 4.752552 4.129006 2.511942 1.128263 1.803666 12 C 3.494886 3.995092 3.526769 1.521700 2.168766 13 H 4.129164 4.752879 4.195759 2.167100 2.887043 14 H 4.133513 4.758923 4.194840 2.168776 2.259219 15 C 5.182274 5.696025 5.360887 4.056297 5.019778 16 C 4.825138 5.157856 5.231286 4.487809 5.570880 17 C 5.157293 4.824633 4.538424 4.253828 5.291207 18 C 5.696046 5.180533 4.162864 3.606381 4.480823 19 O 5.703033 5.701739 4.753101 3.502972 4.326979 20 H 4.749189 5.418349 5.935475 5.248402 6.356538 21 H 5.416777 4.748676 4.623281 4.833133 5.847019 22 O 5.511569 6.426922 6.179879 4.558418 5.417884 23 O 6.426587 5.508847 3.986408 3.747164 4.398417 11 12 13 14 15 11 H 0.000000 12 C 2.167122 0.000000 13 H 2.249718 1.128259 0.000000 14 H 2.887321 1.125039 1.803667 0.000000 15 C 3.506597 3.605796 2.682199 4.480520 0.000000 16 C 4.015767 4.253269 3.619067 5.290742 1.497085 17 C 3.619491 4.488888 4.017611 5.572161 2.303945 18 C 2.682588 4.058797 3.510611 5.022748 2.273651 19 O 2.646353 3.504583 2.649605 4.329144 1.409895 20 H 4.933252 4.831522 4.257619 5.845296 2.268101 21 H 4.259569 5.249734 4.935276 6.358041 3.379601 22 O 4.151424 3.745306 2.693132 4.396711 1.216891 23 O 2.695705 4.562175 4.156893 5.422398 3.403573 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 C 2.303945 1.497085 0.000000 19 O 2.356402 2.356403 1.409901 0.000000 20 H 1.090505 2.216619 3.379601 3.383348 0.000000 21 H 2.216619 1.090505 2.268101 3.383351 2.760944 22 O 2.508848 3.505485 3.403578 2.239831 2.929301 23 O 3.505483 2.508848 1.216888 2.239832 4.566149 21 22 23 21 H 0.000000 22 O 4.566150 0.000000 23 O 2.929304 4.443737 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976809 0.5981196 0.5146983 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.1441270924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000271 0.000001 0.000034 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.953350268816E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.36D-08 Max=6.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.29D-08 Max=9.29D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075748 0.000013074 -0.000038229 2 6 -0.000127069 -0.000008701 -0.000101386 3 6 -0.000127946 0.000008719 -0.000101373 4 6 -0.000077054 -0.000012272 -0.000038600 5 1 -0.000005787 0.000000949 -0.000003323 6 1 -0.000010332 0.000002385 -0.000017688 7 1 -0.000010396 -0.000002559 -0.000017796 8 1 -0.000005983 -0.000000876 -0.000003387 9 6 -0.000009697 0.000006456 0.000016005 10 1 0.000007523 -0.000001734 0.000007648 11 1 -0.000009952 -0.000001467 0.000006034 12 6 -0.000009177 -0.000004959 0.000015790 13 1 -0.000009712 0.000001679 0.000005979 14 1 0.000007536 0.000001823 0.000007541 15 6 0.000040251 0.000001153 0.000045642 16 6 0.000274531 -0.000015925 0.000030526 17 6 0.000274596 0.000014456 0.000030284 18 6 0.000040183 -0.000001588 0.000045314 19 8 -0.000128368 0.000000020 0.000083381 20 1 0.000041830 0.000017106 -0.000022253 21 1 0.000041724 -0.000017347 -0.000022219 22 8 -0.000060297 0.000039873 0.000036406 23 8 -0.000060654 -0.000040264 0.000035702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274596 RMS 0.000062839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.069568749 at pt 379 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 17.78108 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123724 -1.403841 -0.529192 2 6 0 -2.835521 -0.714512 0.376271 3 6 0 -2.830685 0.733424 0.372763 4 6 0 -2.114231 1.413585 -0.535954 5 1 0 -2.126738 -2.505180 -0.543602 6 1 0 -3.449020 -1.217677 1.138055 7 1 0 -3.440869 1.244363 1.132030 8 1 0 -2.109871 2.514838 -0.555692 9 6 0 -1.283399 0.760412 -1.574491 10 1 0 -1.627312 1.128044 -2.580615 11 1 0 -0.221495 1.120991 -1.450677 12 6 0 -1.288727 -0.761273 -1.571000 13 1 0 -0.229319 -1.128680 -1.445935 14 1 0 -1.635617 -1.131111 -2.575296 15 6 0 1.698609 -1.140640 0.419790 16 6 0 1.336786 -0.675612 1.796051 17 6 0 1.340546 0.673269 1.794452 18 6 0 1.704958 1.133009 0.417098 19 8 0 1.916192 -0.005372 -0.387442 20 1 0 1.117289 -1.380090 2.599009 21 1 0 1.124984 1.380861 2.595736 22 8 0 1.831614 -2.226680 -0.112787 23 8 0 1.844048 2.217021 -0.118045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342271 0.000000 3 C 2.425122 1.447949 0.000000 4 C 2.817450 2.425121 1.342271 0.000000 5 H 1.101437 2.134252 3.438579 3.918793 0.000000 6 H 2.137938 1.099941 2.185133 3.392272 2.496811 7 H 3.392273 2.185134 1.099941 2.137937 4.312048 8 H 3.918794 3.438580 2.134253 1.101439 5.020062 9 C 2.546132 2.896542 2.487291 1.481714 3.526761 10 H 3.296241 3.687541 3.213452 2.121147 4.195136 11 H 3.292778 3.679667 3.206714 2.122447 4.195456 12 C 1.481715 2.487293 2.896544 2.546132 2.190667 13 H 2.122476 3.206908 3.679973 3.293034 2.511804 14 H 2.121125 3.213265 3.687239 3.295977 2.501409 15 C 3.947160 4.554318 4.901922 4.687778 4.174132 16 C 4.232281 4.407429 4.623737 4.659668 4.562597 17 C 4.659922 4.623495 4.407266 4.232534 5.252723 18 C 4.689337 4.902138 4.553427 3.946294 5.370407 19 O 4.277468 4.864659 4.863802 4.275488 4.755913 20 H 4.504484 4.583477 5.000961 5.298616 4.654626 21 H 5.298476 5.000222 4.583460 4.505671 5.960743 22 O 4.061423 4.930312 5.543917 5.385193 3.991456 23 O 5.387291 5.544060 4.929005 4.060558 6.184451 6 7 8 9 10 6 H 0.000000 7 H 2.462060 0.000000 8 H 4.312049 2.496812 0.000000 9 C 3.995079 3.494874 2.190666 0.000000 10 H 4.759152 4.133552 2.501275 1.125040 0.000000 11 H 4.752665 4.129161 2.511927 1.128267 1.803644 12 C 3.494875 3.995080 3.526760 1.521698 2.168751 13 H 4.129334 4.753030 4.195740 2.167090 2.886986 14 H 4.133388 4.758790 4.194838 2.168762 2.259177 15 C 5.198070 5.710496 5.368297 4.059991 5.021066 16 C 4.861145 5.191648 5.252534 4.504229 5.585182 17 C 5.191000 4.860749 4.562886 4.271119 5.306243 18 C 5.710429 5.196448 4.172373 3.610476 4.482224 19 O 5.708093 5.706902 4.752783 3.497554 4.318687 20 H 4.797077 5.460456 5.961306 5.269075 6.375898 21 H 5.458823 4.796674 4.656361 4.855518 5.868020 22 O 5.519764 6.434034 6.181705 4.556600 5.413735 23 O 6.433624 5.517165 3.989199 3.744846 4.393229 11 12 13 14 15 11 H 0.000000 12 C 2.167113 0.000000 13 H 2.249689 1.128263 0.000000 14 H 2.887295 1.125043 1.803645 0.000000 15 C 3.507195 3.609895 2.682904 4.481929 0.000000 16 C 4.024582 4.270561 3.628832 5.305782 1.497085 17 C 3.629227 4.505248 4.026363 5.586414 2.303947 18 C 2.683272 4.062388 3.511062 5.023953 2.273660 19 O 2.639860 3.499100 2.642999 4.320802 1.409893 20 H 4.944462 4.853950 4.270612 5.866337 2.268098 21 H 4.272470 5.270336 4.946417 6.377342 3.379609 22 O 4.148748 3.743039 2.688928 4.391573 1.216886 23 O 2.691405 4.560219 4.154017 5.418130 3.403572 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 C 2.303947 1.497084 0.000000 19 O 2.356391 2.356392 1.409899 0.000000 20 H 1.090509 2.216628 3.379609 3.383340 0.000000 21 H 2.216628 1.090509 2.268097 3.383342 2.760963 22 O 2.508850 3.505484 3.403577 2.239822 2.929303 23 O 3.505482 2.508850 1.216883 2.239823 4.566154 21 22 23 21 H 0.000000 22 O 4.566156 0.000000 23 O 2.929305 4.443722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0982466 0.5954722 0.5126147 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.9166387896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000270 0.000002 0.000024 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.953739361747E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.33D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.28D-08 Max=9.27D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071187 0.000012555 -0.000036334 2 6 -0.000117570 -0.000008355 -0.000095162 3 6 -0.000118428 0.000008340 -0.000095138 4 6 -0.000072442 -0.000011774 -0.000036687 5 1 -0.000005441 0.000000911 -0.000003163 6 1 -0.000009335 0.000002284 -0.000016657 7 1 -0.000009393 -0.000002460 -0.000016763 8 1 -0.000005630 -0.000000839 -0.000003224 9 6 -0.000010763 0.000006243 0.000013958 10 1 0.000006861 -0.000001661 0.000007359 11 1 -0.000009694 -0.000001410 0.000005419 12 6 -0.000010252 -0.000004749 0.000013738 13 1 -0.000009456 0.000001615 0.000005366 14 1 0.000006875 0.000001757 0.000007254 15 6 0.000037675 0.000001112 0.000044566 16 6 0.000259018 -0.000015952 0.000022752 17 6 0.000259072 0.000014558 0.000022501 18 6 0.000037588 -0.000001518 0.000044232 19 8 -0.000121664 -0.000000005 0.000087073 20 1 0.000039622 0.000017187 -0.000023434 21 1 0.000039511 -0.000017412 -0.000023394 22 8 -0.000057276 0.000040092 0.000038223 23 8 -0.000057691 -0.000040519 0.000037515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259072 RMS 0.000059434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.074047762 at pt 379 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 18.04651 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001420 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 -1.429541 -1.349127 -0.132861 2 6 0 -2.375827 -0.684144 0.662408 3 6 0 -2.368309 0.701492 0.660417 4 6 0 -1.411425 1.352825 -0.134433 5 1 0 -1.286053 -2.436913 -0.028875 6 1 0 -2.990826 -1.245041 1.380491 7 1 0 -2.977405 1.271531 1.376271 8 1 0 -1.262323 2.440792 -0.038507 9 6 0 -1.034314 0.758773 -1.447108 10 1 0 -1.769054 1.130202 -2.214171 11 1 0 -0.025922 1.139011 -1.766373 12 6 0 -1.039346 -0.762595 -1.444433 13 1 0 -0.030887 -1.151032 -1.753793 14 1 0 -1.770124 -1.131813 -2.216387 15 6 0 1.355292 -1.142221 0.229089 16 6 0 0.214887 -0.709830 1.080578 17 6 0 0.216563 0.713446 1.076669 18 6 0 1.361380 1.137175 0.225208 19 8 0 2.006378 -0.004918 -0.290401 20 1 0 -0.117901 -1.334927 1.913919 21 1 0 -0.108363 1.341453 1.911444 22 8 0 1.821306 -2.222228 -0.098064 23 8 0 1.834309 2.213831 -0.102892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403608 0.000000 3 C 2.390736 1.385658 0.000000 4 C 2.702014 2.390454 1.404154 0.000000 5 H 1.102125 2.176621 3.390573 3.793280 0.000000 6 H 2.176851 1.099306 2.166801 3.396824 2.512593 7 H 3.397236 2.167062 1.099267 2.177413 4.311341 8 H 3.794780 3.390634 2.176434 1.102318 4.877772 9 C 2.515292 2.886473 2.494892 1.489371 3.505306 10 H 3.254873 3.454669 2.967517 2.121974 4.211071 11 H 3.290797 3.839913 3.401105 2.151410 4.170619 12 C 1.488789 2.496220 2.887921 2.515858 2.206357 13 H 2.150092 3.399229 3.837160 3.285957 2.490838 14 H 2.122334 2.975692 3.463356 3.261384 2.592840 15 C 2.815867 3.784026 4.177382 3.743277 2.952876 16 C 2.141326 2.624372 2.973427 2.894078 2.542936 17 C 2.902900 2.974115 2.618200 2.127420 3.661263 18 C 3.754883 4.180318 3.780185 2.804334 4.455060 19 O 3.692866 4.535738 4.532213 3.680919 4.101597 20 H 2.431030 2.662335 3.283688 3.618420 2.520595 21 H 3.628211 3.287024 2.661198 2.425637 4.407702 22 O 3.366232 4.534308 5.164911 4.820049 3.115535 23 O 4.832006 5.168093 4.531203 3.358141 5.601032 6 7 8 9 10 6 H 0.000000 7 H 2.516612 0.000000 8 H 4.311223 2.512026 0.000000 9 C 3.979765 3.465543 2.205749 0.000000 10 H 4.478404 3.790958 2.589968 1.125250 0.000000 11 H 4.937319 4.313354 2.491754 1.123996 1.799753 12 C 3.467164 3.981220 3.505429 1.521379 2.169712 13 H 4.312055 4.934377 4.166514 2.179055 2.904686 14 H 3.800061 4.487848 4.214799 2.169683 2.262017 15 C 4.497226 5.090627 4.445390 3.483337 4.571101 16 C 3.263893 3.768814 3.655259 3.179072 4.263463 17 C 3.770322 3.256171 2.532675 2.817126 3.866005 18 C 5.094244 4.490885 2.941560 2.946045 3.968657 19 O 5.413117 5.407884 4.090153 3.341707 4.386716 20 H 2.923410 3.906335 4.402014 4.064467 5.083729 21 H 3.909023 2.919367 2.518429 3.532248 4.452328 22 O 5.128122 6.116179 5.590713 4.342909 5.348587 23 O 6.119326 5.121371 3.105605 3.486131 4.314623 11 12 13 14 15 11 H 0.000000 12 C 2.178711 0.000000 13 H 2.290083 1.124090 0.000000 14 H 2.898517 1.125288 1.799809 0.000000 15 C 3.330712 2.946028 2.419378 3.968461 0.000000 16 C 3.403136 2.819852 2.879014 3.871475 1.487454 17 C 2.884925 3.179931 3.398386 4.265692 2.336364 18 C 2.427139 3.487163 3.330276 4.573402 2.279407 19 O 2.759947 3.343994 2.757815 4.386489 1.409696 20 H 4.435468 3.529185 3.673350 4.453147 2.246349 21 H 3.684307 4.068864 4.433108 5.090922 3.337849 22 O 4.182516 3.482322 2.705461 4.309834 1.220907 23 O 2.717142 4.349337 4.186493 5.352769 3.406282 16 17 18 19 20 16 C 0.000000 17 C 1.423283 0.000000 18 C 2.336135 1.488333 0.000000 19 O 2.363456 2.363972 1.409344 0.000000 20 H 1.093596 2.238010 3.339357 3.337741 0.000000 21 H 2.236647 1.093992 2.246166 3.336609 2.676398 22 O 2.501425 3.545897 3.406116 2.233319 2.931876 23 O 3.545550 2.501923 1.220861 2.233296 4.524636 21 22 23 21 H 0.000000 22 O 4.523446 0.000000 23 O 2.931308 4.436081 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2230824 0.8823519 0.6761583 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7853286315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.002694 -0.000030 0.001701 Rot= 0.999995 0.000004 -0.003222 -0.000002 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512571126683E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.30D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.87D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.79D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.93D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.09D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.41D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=2.44D-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 0.010564055 0.001471233 0.006024361 2 6 -0.002537526 0.000904655 0.001923719 3 6 -0.002497866 -0.001115158 0.002197042 4 6 0.010196114 -0.001151953 0.005512447 5 1 -0.000095032 -0.000235805 -0.000078288 6 1 -0.000618937 -0.000062826 -0.000297393 7 1 -0.000631837 0.000051816 -0.000302931 8 1 0.000019070 0.000237681 -0.000001375 9 6 0.000346310 0.000249343 -0.001268751 10 1 -0.000373588 0.000181913 -0.000142475 11 1 0.000225303 0.000019371 -0.000107819 12 6 0.000229456 -0.000277162 -0.001282137 13 1 0.000176841 -0.000011268 -0.000269931 14 1 -0.000372845 -0.000193867 -0.000105849 15 6 0.000179703 -0.000161179 0.000706128 16 6 -0.008146872 -0.004157190 -0.006919310 17 6 -0.007768815 0.004050752 -0.006653294 18 6 0.000268358 0.000132327 0.000566085 19 8 -0.000622116 0.000029020 0.001000096 20 1 0.000818019 0.000323071 0.000076399 21 1 0.000792074 -0.000273696 0.000036614 22 8 -0.000041418 0.000075651 -0.000300097 23 8 -0.000108454 -0.000086729 -0.000313243 ------------------------------------------------------------------- Cartesian Forces: Max 0.010564055 RMS 0.002876245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023629 at pt 4 Maximum DWI gradient std dev = 0.435795565 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429197 -1.349545 -0.132273 2 6 0 -2.376297 -0.684843 0.662672 3 6 0 -2.368719 0.702096 0.660801 4 6 0 -1.411527 1.353503 -0.134228 5 1 0 -1.287289 -2.437968 -0.030199 6 1 0 -2.991589 -1.244603 1.381443 7 1 0 -2.978235 1.270947 1.377281 8 1 0 -1.262799 2.441843 -0.039330 9 6 0 -1.034067 0.758962 -1.447763 10 1 0 -1.768842 1.130500 -2.215403 11 1 0 -0.024950 1.139092 -1.765608 12 6 0 -1.039165 -0.762790 -1.445063 13 1 0 -0.030302 -1.151089 -1.754056 14 1 0 -1.770262 -1.132234 -2.217211 15 6 0 1.355693 -1.142268 0.229401 16 6 0 0.214712 -0.709870 1.080563 17 6 0 0.216731 0.713369 1.076927 18 6 0 1.361826 1.137179 0.225492 19 8 0 2.006343 -0.004918 -0.290435 20 1 0 -0.118031 -1.335993 1.912510 21 1 0 -0.108618 1.342769 1.909820 22 8 0 1.821172 -2.222309 -0.098260 23 8 0 1.834133 2.213912 -0.103106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403839 0.000000 3 C 2.391839 1.386961 0.000000 4 C 2.703106 2.391795 1.404499 0.000000 5 H 1.102371 2.177029 3.392193 3.794932 0.000000 6 H 2.177939 1.099340 2.167240 3.397648 2.514258 7 H 3.397830 2.167512 1.099294 2.178543 4.312349 8 H 3.796175 3.392469 2.177145 1.102547 4.879881 9 C 2.516435 2.887921 2.496111 1.490413 3.506276 10 H 3.256595 3.456556 2.969163 2.123369 4.212004 11 H 3.291353 3.840848 3.401716 2.151736 4.171391 12 C 1.489908 2.497308 2.889337 2.517069 2.206724 13 H 2.150923 3.400242 3.838491 3.287036 2.491537 14 H 2.123798 2.976770 3.464948 3.262882 2.592533 15 C 2.815916 3.784799 4.178400 3.744142 2.954925 16 C 2.140699 2.624612 2.973880 2.894456 2.544823 17 C 2.902905 2.974962 2.618748 2.127884 3.663159 18 C 3.755210 4.181442 3.780973 2.804938 4.457002 19 O 3.692692 4.536325 4.532757 3.681242 4.103104 20 H 2.429090 2.661927 3.284232 3.618792 2.521038 21 H 3.628034 3.287698 2.660558 2.424009 4.409865 22 O 3.365676 4.534486 5.165607 4.820588 3.116676 23 O 4.832019 5.168841 4.531347 3.357913 5.602551 6 7 8 9 10 6 H 0.000000 7 H 2.515589 0.000000 8 H 4.312446 2.514062 0.000000 9 C 3.981278 3.467390 2.206375 0.000000 10 H 4.480349 3.793380 2.590558 1.125702 0.000000 11 H 4.938307 4.314746 2.491880 1.124207 1.800986 12 C 3.468897 3.982676 3.506532 1.521763 2.170345 13 H 4.313852 4.935771 4.167552 2.179371 2.905342 14 H 3.801917 4.489415 4.216006 2.170405 2.262735 15 C 4.498503 5.091578 4.446860 3.484037 4.572227 16 C 3.264481 3.769163 3.656568 3.179521 4.264369 17 C 3.770902 3.257133 2.534296 2.817913 3.867290 18 C 5.095227 4.492287 2.942946 2.946716 3.969773 19 O 5.413993 5.408801 4.091086 3.341709 4.387106 20 H 2.923648 3.906837 4.403660 4.064406 5.084135 21 H 3.909629 2.919497 2.517793 3.531381 4.451839 22 O 5.129142 6.116729 5.591839 4.342986 5.349002 23 O 6.119870 5.122462 3.105963 3.485908 4.314744 11 12 13 14 15 11 H 0.000000 12 C 2.179113 0.000000 13 H 2.290217 1.124303 0.000000 14 H 2.899824 1.125702 1.800647 0.000000 15 C 3.330291 2.946723 2.419744 3.969585 0.000000 16 C 3.402468 2.820248 2.879196 3.872186 1.487710 17 C 2.884381 3.180685 3.398779 4.266818 2.336434 18 C 2.426444 3.487892 3.330586 4.574605 2.279459 19 O 2.758812 3.344047 2.757502 4.387032 1.409660 20 H 4.434328 3.528506 3.672274 4.452638 2.245495 21 H 3.682018 4.068727 4.432770 5.091079 3.338177 22 O 4.181774 3.482184 2.705020 4.310060 1.220869 23 O 2.715758 4.349419 4.186286 5.353298 3.406378 16 17 18 19 20 16 C 0.000000 17 C 1.423246 0.000000 18 C 2.336367 1.488556 0.000000 19 O 2.363585 2.363964 1.409244 0.000000 20 H 1.093108 2.238337 3.339550 3.337319 0.000000 21 H 2.237306 1.093484 2.245314 3.336232 2.678780 22 O 2.501561 3.545913 3.406167 2.233392 2.930744 23 O 3.545716 2.502018 1.220821 2.233374 4.524985 21 22 23 21 H 0.000000 22 O 4.523964 0.000000 23 O 2.930025 4.436243 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2226166 0.8821718 0.6760275 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7394446365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000021 0.000000 -0.000046 Rot= 1.000000 -0.000001 0.000005 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512682029744E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010245832 0.001875057 0.005347765 2 6 -0.002112673 0.002291336 0.001700528 3 6 -0.002068566 -0.002350846 0.001822423 4 6 0.009820244 -0.001719818 0.005072038 5 1 -0.000023500 -0.000020061 0.000011982 6 1 -0.000540792 -0.000104876 -0.000410448 7 1 -0.000541941 0.000093934 -0.000402787 8 1 0.000017839 0.000021323 0.000041882 9 6 0.000093789 0.000260553 -0.000688635 10 1 -0.000111738 0.000095387 0.000127423 11 1 0.000019040 -0.000033404 -0.000137702 12 6 0.000010571 -0.000244938 -0.000695828 13 1 -0.000014325 0.000032142 -0.000226212 14 1 -0.000159274 -0.000097807 0.000163946 15 6 -0.000073417 -0.000028258 0.000615225 16 6 -0.007887302 -0.004044006 -0.007175334 17 6 -0.007589340 0.003980270 -0.006999897 18 6 -0.000008306 -0.000021608 0.000576863 19 8 -0.000465888 -0.000009212 0.001018064 20 1 0.000705434 0.000229680 0.000415911 21 1 0.000695778 -0.000215414 0.000388859 22 8 0.000024985 0.000051438 -0.000267213 23 8 -0.000036450 -0.000040871 -0.000298855 ------------------------------------------------------------------- Cartesian Forces: Max 0.010245832 RMS 0.002813487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000123 Magnitude of corrector gradient = 0.0233657013 Magnitude of analytic gradient = 0.0233705773 Magnitude of difference = 0.0000338611 Angle between gradients (degrees)= 0.0822 Pt 69 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000027067 at pt 3 Maximum DWI gradient std dev = 0.431873407 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26488 NET REACTION COORDINATE UP TO THIS POINT = 0.26488 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412118 -1.346002 -0.123751 2 6 0 -2.379480 -0.680397 0.665343 3 6 0 -2.371900 0.697640 0.663573 4 6 0 -1.394824 1.350008 -0.125864 5 1 0 -1.287114 -2.437650 -0.029045 6 1 0 -3.001999 -1.247249 1.372100 7 1 0 -2.988588 1.273509 1.368070 8 1 0 -1.262567 2.441555 -0.038068 9 6 0 -1.034151 0.759213 -1.448281 10 1 0 -1.771283 1.132231 -2.212022 11 1 0 -0.025260 1.138322 -1.768857 12 6 0 -1.039340 -0.763000 -1.445612 13 1 0 -0.030976 -1.150373 -1.758212 14 1 0 -1.773395 -1.133876 -2.213392 15 6 0 1.355311 -1.142274 0.230157 16 6 0 0.201499 -0.716834 1.068455 17 6 0 0.203738 0.720317 1.064889 18 6 0 1.361521 1.137136 0.226230 19 8 0 2.005826 -0.004935 -0.289128 20 1 0 -0.103880 -1.330170 1.921893 21 1 0 -0.094574 1.337000 1.918869 22 8 0 1.821316 -2.222180 -0.098445 23 8 0 1.834227 2.213787 -0.103319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414740 0.000000 3 C 2.391136 1.378059 0.000000 4 C 2.696066 2.391255 1.415441 0.000000 5 H 1.102856 2.182517 3.389178 3.790426 0.000000 6 H 2.185187 1.099252 2.163707 3.401860 2.514178 7 H 3.401856 2.163928 1.099202 2.185812 4.315049 8 H 3.791476 3.389523 2.182695 1.103030 4.879275 9 C 2.515784 2.889601 2.500658 1.492619 3.506873 10 H 3.260600 3.454671 2.969622 2.131010 4.212347 11 H 3.286581 3.843882 3.408466 2.149406 4.172146 12 C 1.492036 2.501786 2.890994 2.516527 2.207376 13 H 2.148788 3.407341 3.841891 3.282765 2.494992 14 H 2.131225 2.976592 3.462598 3.266614 2.589917 15 C 2.797395 3.788322 4.179143 3.728467 2.954251 16 C 2.102609 2.612524 2.964295 2.871668 2.526199 17 C 2.879849 2.965578 2.606815 2.090408 3.659520 18 C 3.739189 4.182265 3.784556 2.786884 4.456404 19 O 3.675344 4.538521 4.534946 3.664280 4.102341 20 H 2.428249 2.679455 3.292309 3.611537 2.536279 21 H 3.620320 3.295757 2.677828 2.423170 4.411859 22 O 3.350138 4.539511 5.166148 4.806749 3.116662 23 O 4.817808 5.169379 4.536335 3.342663 5.602157 6 7 8 9 10 6 H 0.000000 7 H 2.520797 0.000000 8 H 4.315260 2.514101 0.000000 9 C 3.981566 3.466433 2.207067 0.000000 10 H 4.474653 3.784026 2.588281 1.125081 0.000000 11 H 4.941411 4.317395 2.494990 1.124435 1.801397 12 C 3.467856 3.982932 3.507161 1.522225 2.171411 13 H 4.316852 4.939263 4.168652 2.179206 2.906010 14 H 3.791843 4.483198 4.216240 2.171558 2.266108 15 C 4.505686 5.099050 4.446241 3.484586 4.573096 16 C 3.261278 3.771987 3.652848 3.168518 4.251169 17 C 3.773916 3.254057 2.515795 2.801769 3.848186 18 C 5.102805 4.499538 2.942312 2.947212 3.969832 19 O 5.420455 5.415246 4.090322 3.342008 4.388305 20 H 2.950973 3.925227 4.405668 4.072959 5.092436 21 H 3.928157 2.946647 2.532558 3.543210 4.462907 22 O 5.135889 6.124189 5.591458 4.343323 5.350332 23 O 6.127374 5.129196 3.105845 3.486015 4.314638 11 12 13 14 15 11 H 0.000000 12 C 2.178962 0.000000 13 H 2.288727 1.124533 0.000000 14 H 2.901116 1.125109 1.800968 0.000000 15 C 3.332140 2.947271 2.423937 3.969862 0.000000 16 C 3.397553 2.803987 2.869155 3.852875 1.488297 17 C 2.873550 3.169872 3.394772 4.253730 2.343532 18 C 2.429720 3.488511 3.333131 4.575692 2.279422 19 O 2.760787 3.344422 2.760218 4.388600 1.409385 20 H 4.440864 3.540742 3.685216 4.463899 2.241989 21 H 3.693725 4.077047 4.439819 5.098946 3.331774 22 O 4.182475 3.482445 2.708244 4.310378 1.221203 23 O 2.718149 4.349759 4.187509 5.354829 3.406423 16 17 18 19 20 16 C 0.000000 17 C 1.437157 0.000000 18 C 2.343544 1.489144 0.000000 19 O 2.367578 2.367884 1.408918 0.000000 20 H 1.094438 2.243564 3.333208 3.331024 0.000000 21 H 2.242565 1.094792 2.241692 3.329823 2.667189 22 O 2.500306 3.553617 3.406146 2.233065 2.929816 23 O 3.553505 2.500732 1.221160 2.233092 4.518559 21 22 23 21 H 0.000000 22 O 4.517516 0.000000 23 O 2.928869 4.435989 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247062 0.8842557 0.6769087 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9256090406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000013 0.000000 0.000021 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.540433747236E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.45D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.76D-05 Max=4.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.10D-06 Max=1.12D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.23D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.65D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.17D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.09D-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 0.020070470 0.004456729 0.010210833 2 6 -0.003398207 0.004526804 0.002959975 3 6 -0.003429703 -0.004509036 0.003035229 4 6 0.019809320 -0.004506243 0.010160814 5 1 0.000025182 0.000176002 0.000139405 6 1 -0.000984710 -0.000256549 -0.001057058 7 1 -0.000978799 0.000255011 -0.001045996 8 1 0.000003831 -0.000154559 0.000134142 9 6 -0.000175401 0.000197745 -0.000264250 10 1 -0.000260908 0.000164950 0.000398955 11 1 -0.000070042 -0.000087215 -0.000351178 12 6 -0.000266139 -0.000151722 -0.000316476 13 1 -0.000096334 0.000083344 -0.000402351 14 1 -0.000308381 -0.000148837 0.000427528 15 6 -0.000521779 -0.000100330 0.000532922 16 6 -0.015848972 -0.008362108 -0.014146523 17 6 -0.015710891 0.008373378 -0.014195465 18 6 -0.000461905 0.000060947 0.000537286 19 8 -0.000791810 -0.000028797 0.002188126 20 1 0.001443480 0.000849765 0.000659812 21 1 0.001422903 -0.000839862 0.000649763 22 8 0.000290699 0.000362543 -0.000110150 23 8 0.000238096 -0.000361963 -0.000145345 ------------------------------------------------------------------- Cartesian Forces: Max 0.020070470 RMS 0.005625501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007906 at pt 13 Maximum DWI gradient std dev = 0.015731973 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53016 # OF POINTS ALONG THE PATH = 70 # 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 -1.395223 -1.342152 -0.115138 2 6 0 -2.382239 -0.676527 0.667759 3 6 0 -2.374696 0.693795 0.666038 4 6 0 -1.378076 1.346095 -0.117245 5 1 0 -1.286590 -2.436553 -0.027511 6 1 0 -3.012307 -1.250290 1.361668 7 1 0 -2.998833 1.276561 1.357717 8 1 0 -1.262335 2.440540 -0.036648 9 6 0 -1.034307 0.759337 -1.448360 10 1 0 -1.774153 1.133919 -2.207764 11 1 0 -0.025999 1.137473 -1.772489 12 6 0 -1.039563 -0.763084 -1.445737 13 1 0 -0.031891 -1.149563 -1.762241 14 1 0 -1.776666 -1.135409 -2.208962 15 6 0 1.354768 -1.142306 0.230496 16 6 0 0.188197 -0.723655 1.056319 17 6 0 0.190495 0.727169 1.052685 18 6 0 1.361020 1.137145 0.226574 19 8 0 2.005345 -0.004951 -0.287706 20 1 0 -0.090489 -1.322848 1.930146 21 1 0 -0.081330 1.329673 1.926899 22 8 0 1.821554 -2.221962 -0.098474 23 8 0 1.834440 2.213565 -0.103366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424846 0.000000 3 C 2.390540 1.370343 0.000000 4 C 2.688302 2.390726 1.425580 0.000000 5 H 1.103265 2.186674 3.385862 3.784818 0.000000 6 H 2.191884 1.098954 2.160998 3.405746 2.512994 7 H 3.405661 2.161199 1.098901 2.192533 4.317158 8 H 3.785839 3.386219 2.186832 1.103496 4.877162 9 C 2.514756 2.890776 2.504320 1.494768 3.506590 10 H 3.263985 3.451973 2.968686 2.138262 4.211828 11 H 3.281787 3.846722 3.414622 2.147433 4.172253 12 C 1.494091 2.505422 2.892174 2.515575 2.207462 13 H 2.146791 3.413620 3.844898 3.278191 2.497979 14 H 2.138303 2.975368 3.459661 3.269865 2.586866 15 C 2.778822 3.791224 4.179697 3.712344 2.952697 16 C 2.064478 2.600066 2.954640 2.848566 2.506732 17 C 2.856642 2.955925 2.594381 2.052369 3.654825 18 C 3.722977 4.182827 3.787514 2.768487 4.454853 19 O 3.658107 4.540355 4.536809 3.647180 4.100882 20 H 2.426086 2.695083 3.298851 3.601797 2.550181 21 H 3.610385 3.302189 2.693258 2.420815 4.410990 22 O 3.334966 4.543937 5.166684 4.792600 3.116351 23 O 4.803539 5.169879 4.540761 3.327605 5.600909 6 7 8 9 10 6 H 0.000000 7 H 2.526890 0.000000 8 H 4.317397 2.512872 0.000000 9 C 3.980872 3.464239 2.207119 0.000000 10 H 4.467474 3.772644 2.585143 1.124446 0.000000 11 H 4.943924 4.319176 2.497931 1.124602 1.801532 12 C 3.465633 3.982241 3.506903 1.522432 2.172309 13 H 4.318777 4.941959 4.168993 2.178820 2.906589 14 H 3.780133 4.475767 4.215554 2.172481 2.269330 15 C 4.512489 5.106407 4.444927 3.484606 4.573452 16 C 3.257884 3.774767 3.648390 3.157087 4.237409 17 C 3.776740 3.250645 2.496598 2.785031 3.828291 18 C 5.110213 4.506355 2.941108 2.947157 3.969297 19 O 5.426614 5.421392 4.089155 3.342265 4.389562 20 H 2.977491 3.942470 4.405064 4.079288 5.098306 21 H 3.945418 2.972980 2.546431 3.553283 4.472069 22 O 5.142215 6.131581 5.590449 4.343533 5.351650 23 O 6.134784 5.135490 3.105798 3.486187 4.314634 11 12 13 14 15 11 H 0.000000 12 C 2.178576 0.000000 13 H 2.287066 1.124697 0.000000 14 H 2.901953 1.124482 1.801110 0.000000 15 C 3.334045 2.947268 2.427731 3.969494 0.000000 16 C 3.392909 2.787334 2.859041 3.833052 1.489343 17 C 2.863010 3.158482 3.390485 4.239960 2.350843 18 C 2.433121 3.488594 3.335359 4.576178 2.279463 19 O 2.763344 3.344737 2.763100 4.390076 1.409028 20 H 4.445992 3.551149 3.696915 4.473314 2.238342 21 H 3.704791 4.083199 4.445088 5.104521 3.324280 22 O 4.183489 3.482733 2.711719 4.310678 1.221379 23 O 2.721246 4.349976 4.188758 5.356235 3.406379 16 17 18 19 20 16 C 0.000000 17 C 1.450830 0.000000 18 C 2.350865 1.490190 0.000000 19 O 2.371701 2.371988 1.408553 0.000000 20 H 1.095569 2.247546 3.325748 3.323889 0.000000 21 H 2.246488 1.095970 2.237978 3.322636 2.652538 22 O 2.499265 3.561305 3.406075 2.232650 2.929097 23 O 3.561214 2.499675 1.221338 2.232713 4.510736 21 22 23 21 H 0.000000 22 O 4.509680 0.000000 23 O 2.928039 4.435549 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2270929 0.8864633 0.6778317 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1469436073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000010 0.000002 -0.000005 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.585072963472E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=7.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.57D-05 Max=3.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.21D-06 Max=9.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.45D-07 Max=2.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=4.32D-08 Max=5.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.04D-09 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.68D-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 0.028002851 0.006735353 0.014914856 2 6 -0.004165550 0.005263451 0.003724455 3 6 -0.004216268 -0.005216752 0.003786430 4 6 0.027856049 -0.006884050 0.015001221 5 1 0.000100953 0.000240532 0.000232888 6 1 -0.001412853 -0.000409582 -0.001565435 7 1 -0.001404052 0.000413622 -0.001555981 8 1 0.000055775 -0.000235824 0.000215084 9 6 -0.000190786 0.000175118 0.000107516 10 1 -0.000433773 0.000246530 0.000677551 11 1 -0.000130765 -0.000126670 -0.000544425 12 6 -0.000291348 -0.000111975 0.000018820 13 1 -0.000150207 0.000122755 -0.000589347 14 1 -0.000480090 -0.000223264 0.000692165 15 6 -0.001041769 -0.000123951 0.000264550 16 6 -0.022443066 -0.010933501 -0.020265771 17 6 -0.022419541 0.011015975 -0.020442281 18 6 -0.000985516 0.000093754 0.000271546 19 8 -0.001056505 -0.000031512 0.003367759 20 1 0.001837281 0.001217684 0.000810180 21 1 0.001812790 -0.001218111 0.000778733 22 8 0.000600088 0.000593214 0.000066302 23 8 0.000556303 -0.000602796 0.000033184 ------------------------------------------------------------------- Cartesian Forces: Max 0.028002851 RMS 0.007924605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009968 at pt 28 Maximum DWI gradient std dev = 0.008952571 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 = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 0.79554 # OF POINTS ALONG THE PATH = 71 # 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 -1.378474 -1.338033 -0.106089 2 6 0 -2.384603 -0.673475 0.669882 3 6 0 -2.377091 0.690771 0.668195 4 6 0 -1.361384 1.341873 -0.108123 5 1 0 -1.285559 -2.435021 -0.025712 6 1 0 -3.022685 -1.253523 1.350545 7 1 0 -3.009143 1.279835 1.346647 8 1 0 -1.261623 2.439039 -0.034977 9 6 0 -1.034384 0.759420 -1.448151 10 1 0 -1.777489 1.135745 -2.202563 11 1 0 -0.026975 1.136619 -1.776489 12 6 0 -1.039697 -0.763130 -1.445584 13 1 0 -0.032977 -1.148731 -1.766521 14 1 0 -1.780295 -1.137067 -2.203705 15 6 0 1.354046 -1.142360 0.230516 16 6 0 0.174755 -0.729937 1.043979 17 6 0 0.177044 0.733509 1.040222 18 6 0 1.360326 1.137186 0.226597 19 8 0 2.004892 -0.004964 -0.286123 20 1 0 -0.078482 -1.314933 1.936564 21 1 0 -0.069493 1.321757 1.933074 22 8 0 1.821858 -2.221687 -0.098403 23 8 0 1.834728 2.213284 -0.103308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433899 0.000000 3 C 2.390146 1.364268 0.000000 4 C 2.679962 2.390375 1.434664 0.000000 5 H 1.103846 2.189702 3.382828 3.778554 0.000000 6 H 2.198261 1.098592 2.159322 3.409356 2.511499 7 H 3.409217 2.159509 1.098537 2.198935 4.319059 8 H 3.779549 3.383142 2.189785 1.104118 4.874128 9 C 2.513730 2.891771 2.507287 1.497282 3.505834 10 H 3.267108 3.448595 2.966273 2.145299 4.210824 11 H 3.277299 3.849621 3.420278 2.146211 4.172033 12 C 1.496506 2.508388 2.893184 2.514622 2.207194 13 H 2.145514 3.419367 3.847918 3.273844 2.500783 14 H 2.145190 2.972812 3.456149 3.272933 2.583235 15 C 2.760119 3.793467 4.180109 3.695897 2.950277 16 C 2.026071 2.587171 2.944748 2.824794 2.486779 17 C 2.832836 2.945979 2.581441 2.013843 3.648973 18 C 3.706537 4.183239 3.789799 2.749844 4.452530 19 O 3.640969 4.541863 4.538341 3.630079 4.098787 20 H 2.421353 2.708163 3.303818 3.589597 2.561671 21 H 3.598070 3.307013 2.706117 2.415755 4.407838 22 O 3.320095 4.547696 5.167325 4.778293 3.115579 23 O 4.789210 5.170489 4.544521 3.312780 5.599013 6 7 8 9 10 6 H 0.000000 7 H 2.533397 0.000000 8 H 4.319261 2.511267 0.000000 9 C 3.979695 3.461415 2.206766 0.000000 10 H 4.459113 3.759604 2.581303 1.123816 0.000000 11 H 4.946251 4.320627 2.500704 1.124704 1.801621 12 C 3.462811 3.981077 3.506131 1.522561 2.173265 13 H 4.320350 4.944422 4.168922 2.178352 2.907281 14 H 3.766933 4.467268 4.214373 2.173455 2.272814 15 C 4.519136 5.113726 4.442818 3.484148 4.573417 16 C 3.254497 3.777301 3.642765 3.144982 4.222802 17 C 3.779267 3.247177 2.476822 2.767712 3.807577 18 C 5.117571 4.512995 2.939024 2.946544 3.968211 19 O 5.432689 5.427448 4.087340 3.342423 4.390941 20 H 3.002586 3.958485 4.402171 4.083257 5.101453 21 H 3.961407 2.997865 2.557874 3.560887 4.478319 22 O 5.148435 6.139006 5.588761 4.343608 5.353049 23 O 6.142222 5.141671 3.105322 3.486277 4.314634 11 12 13 14 15 11 H 0.000000 12 C 2.178107 0.000000 13 H 2.285380 1.124799 0.000000 14 H 2.902808 1.123860 1.801218 0.000000 15 C 3.336021 2.946716 2.431466 3.968571 0.000000 16 C 3.388180 2.770184 2.849114 3.812536 1.490819 17 C 2.852715 3.146366 3.385963 4.225316 2.357932 18 C 2.436587 3.488195 3.337548 4.576254 2.279558 19 O 2.766385 3.344950 2.766350 4.391631 1.408612 20 H 4.449666 3.559122 3.707092 4.479915 2.234395 21 H 3.714424 4.086977 4.448780 5.107407 3.316179 22 O 4.184778 3.482927 2.715559 4.310940 1.221467 23 O 2.724827 4.350065 4.190197 5.357697 3.406295 16 17 18 19 20 16 C 0.000000 17 C 1.463453 0.000000 18 C 2.357931 1.491676 0.000000 19 O 2.375744 2.376039 1.408138 0.000000 20 H 1.096840 2.250520 3.317687 3.316144 0.000000 21 H 2.249354 1.097270 2.233946 3.314830 2.636708 22 O 2.498660 3.568622 3.405974 2.232174 2.928240 23 O 3.568519 2.499062 1.221426 2.232264 4.502196 21 22 23 21 H 0.000000 22 O 4.501122 0.000000 23 O 2.927069 4.434992 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297432 0.8888102 0.6787921 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4000672977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000041 0.000002 -0.000038 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.642815523884E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.64D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.28D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.43D-06 Max=7.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.00D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.92D-07 Max=2.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.69D-08 Max=2.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=6.12D-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 0.033782095 0.008671399 0.018939704 2 6 -0.004339615 0.005117234 0.003979568 3 6 -0.004390077 -0.005061745 0.004039122 4 6 0.033716597 -0.008899000 0.019123754 5 1 0.000222899 0.000344307 0.000331097 6 1 -0.001729354 -0.000532955 -0.001988045 7 1 -0.001718282 0.000541027 -0.001980027 8 1 0.000168712 -0.000343287 0.000310171 9 6 -0.000037218 0.000148547 0.000717163 10 1 -0.000600468 0.000321972 0.000975960 11 1 -0.000191245 -0.000145435 -0.000714348 12 6 -0.000148897 -0.000076958 0.000591613 13 1 -0.000207381 0.000143033 -0.000756359 14 1 -0.000644634 -0.000292112 0.000979543 15 6 -0.001671672 -0.000153064 -0.000286853 16 6 -0.027485595 -0.012201791 -0.025142146 17 6 -0.027540867 0.012332892 -0.025427080 18 6 -0.001623226 0.000130641 -0.000284460 19 8 -0.001188624 -0.000032266 0.004527302 20 1 0.001949813 0.001494906 0.000748355 21 1 0.001916633 -0.001492545 0.000708006 22 8 0.000897348 0.000833334 0.000319527 23 8 0.000863058 -0.000848134 0.000288432 ------------------------------------------------------------------- Cartesian Forces: Max 0.033782095 RMS 0.009658011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008298 at pt 45 Maximum DWI gradient std dev = 0.005868373 at pt 24 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 = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 1.06093 # OF POINTS ALONG THE PATH = 72 # 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 -1.361899 -1.333670 -0.096624 2 6 0 -2.386584 -0.671112 0.671714 3 6 0 -2.379094 0.688434 0.670055 4 6 0 -1.344825 1.337389 -0.098556 5 1 0 -1.283904 -2.433050 -0.023600 6 1 0 -3.032986 -1.256867 1.338881 7 1 0 -3.019375 1.283234 1.335022 8 1 0 -1.260275 2.437073 -0.032981 9 6 0 -1.034349 0.759478 -1.447643 10 1 0 -1.781235 1.137694 -2.196441 11 1 0 -0.028152 1.135831 -1.780788 12 6 0 -1.039716 -0.763154 -1.445142 13 1 0 -0.034235 -1.147954 -1.771046 14 1 0 -1.784282 -1.138837 -2.197591 15 6 0 1.353115 -1.142429 0.230226 16 6 0 0.161221 -0.735661 1.031427 17 6 0 0.163469 0.739303 1.027519 18 6 0 1.359416 1.137246 0.226307 19 8 0 2.004477 -0.004975 -0.284373 20 1 0 -0.068113 -1.306697 1.941077 21 1 0 -0.059317 1.313542 1.937337 22 8 0 1.822216 -2.221362 -0.098243 23 8 0 1.835075 2.212954 -0.103159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441980 0.000000 3 C 2.389851 1.359568 0.000000 4 C 2.671114 2.390116 1.442781 0.000000 5 H 1.104559 2.191755 3.379979 3.771676 0.000000 6 H 2.204337 1.098206 2.158495 3.412664 2.509790 7 H 3.412480 2.158673 1.098147 2.205039 4.320703 8 H 3.772649 3.380234 2.191747 1.104878 4.870189 9 C 2.512729 2.892542 2.509587 1.500138 3.504627 10 H 3.269971 3.444495 2.962443 2.152082 4.209369 11 H 3.273182 3.852533 3.425452 2.145730 4.171514 12 C 1.499263 2.510698 2.893976 2.513696 2.206572 13 H 2.144964 3.424617 3.850930 3.269832 2.503340 14 H 2.151843 2.968914 3.451973 3.275785 2.579070 15 C 2.741296 3.795049 4.180298 3.679195 2.946863 16 C 1.987463 2.573882 2.934593 2.800459 2.466292 17 C 2.808498 2.935751 2.568072 1.975019 3.641917 18 C 3.689887 4.183427 3.791412 2.731028 4.449337 19 O 3.623971 4.543045 4.539542 3.613072 4.095973 20 H 2.413884 2.718558 3.307065 3.575092 2.570364 21 H 3.583497 3.310109 2.716272 2.407895 4.402481 22 O 3.305539 4.550836 5.167998 4.763912 3.114220 23 O 4.774854 5.171138 4.547663 3.298242 5.596402 6 7 8 9 10 6 H 0.000000 7 H 2.540140 0.000000 8 H 4.320845 2.509424 0.000000 9 C 3.978054 3.458016 2.206046 0.000000 10 H 4.449641 3.745051 2.576887 1.123202 0.000000 11 H 4.948370 4.321738 2.503236 1.124749 1.801685 12 C 3.459431 3.979455 3.504896 1.522643 2.174286 13 H 4.321575 4.946655 4.168509 2.177869 2.908119 14 H 3.752309 4.457717 4.212750 2.174493 2.276533 15 C 4.525493 5.120848 4.439811 3.483171 4.572944 16 C 3.251021 3.779457 3.635912 3.132190 4.207342 17 C 3.781397 3.243596 2.456447 2.749837 3.786094 18 C 5.124723 4.519333 2.935909 2.945323 3.966534 19 O 5.438586 5.433324 4.084777 3.342462 4.392415 20 H 3.025821 3.973033 4.397041 4.084864 5.101851 21 H 3.975910 3.020869 2.566471 3.565917 4.481523 22 O 5.154470 6.146336 5.586325 4.343530 5.354488 23 O 6.149565 5.147663 3.104246 3.486234 4.314593 11 12 13 14 15 11 H 0.000000 12 C 2.177628 0.000000 13 H 2.283814 1.124845 0.000000 14 H 2.903762 1.123252 1.801302 0.000000 15 C 3.338045 2.945564 2.435130 3.967060 0.000000 16 C 3.383326 2.752526 2.839374 3.791318 1.492647 17 C 2.842629 3.133541 3.381241 4.209807 2.364709 18 C 2.440036 3.487276 3.339733 4.575879 2.279686 19 O 2.769887 3.345045 2.770007 4.393261 1.408149 20 H 4.451945 3.564538 3.715670 4.483523 2.230220 21 H 3.722500 4.088400 4.451033 5.107573 3.307715 22 O 4.186354 3.482982 2.719721 4.311142 1.221493 23 O 2.728781 4.350007 4.191881 5.359188 3.406175 16 17 18 19 20 16 C 0.000000 17 C 1.474970 0.000000 18 C 2.364671 1.493516 0.000000 19 O 2.379669 2.379983 1.407681 0.000000 20 H 1.098244 2.252628 3.309249 3.307980 0.000000 21 H 2.251342 1.098705 2.229688 3.306618 2.620256 22 O 2.498473 3.575517 3.405843 2.231644 2.927248 23 O 3.575388 2.498869 1.221453 2.231758 4.493214 21 22 23 21 H 0.000000 22 O 4.492137 0.000000 23 O 2.925967 4.434338 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2326599 0.8913002 0.6797929 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6853610767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000072 0.000003 -0.000068 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.710343931164E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=8.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.84D-06 Max=5.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=1.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.59D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.24D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.50D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037925364 0.010339742 0.022327435 2 6 -0.004099439 0.004520680 0.003878685 3 6 -0.004140053 -0.004465522 0.003938750 4 6 0.037913354 -0.010624731 0.022583284 5 1 0.000379468 0.000456178 0.000439011 6 1 -0.001939843 -0.000625890 -0.002338894 7 1 -0.001926593 0.000636784 -0.002331693 8 1 0.000322454 -0.000459196 0.000418659 9 6 0.000223551 0.000117997 0.001517544 10 1 -0.000755370 0.000385625 0.001280538 11 1 -0.000253286 -0.000145183 -0.000858160 12 6 0.000101533 -0.000040807 0.001359358 13 1 -0.000267012 0.000144548 -0.000898866 14 1 -0.000798156 -0.000349927 0.001274865 15 6 -0.002407754 -0.000176437 -0.001020685 16 6 -0.031293535 -0.012597153 -0.029037422 17 6 -0.031405731 0.012764805 -0.029405622 18 6 -0.002366502 0.000161282 -0.001025358 19 8 -0.001217226 -0.000032128 0.005640646 20 1 0.001864687 0.001700294 0.000537567 21 1 0.001824265 -0.001693081 0.000490868 22 8 0.001170649 0.001071003 0.000629326 23 8 0.001145178 -0.001088884 0.000600164 ------------------------------------------------------------------- Cartesian Forces: Max 0.037925364 RMS 0.010968112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006092 at pt 45 Maximum DWI gradient std dev = 0.004212088 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 1.32631 # OF POINTS ALONG THE PATH = 73 # 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 -1.345512 -1.329093 -0.086802 2 6 0 -2.388205 -0.669299 0.673269 3 6 0 -2.380731 0.686644 0.671635 4 6 0 -1.328436 1.332685 -0.088617 5 1 0 -1.281602 -2.430686 -0.021152 6 1 0 -3.043075 -1.260268 1.326782 7 1 0 -3.029392 1.286695 1.322957 8 1 0 -1.258254 2.434693 -0.030629 9 6 0 -1.034196 0.759517 -1.446828 10 1 0 -1.785340 1.139732 -2.189439 11 1 0 -0.029519 1.135160 -1.785309 12 6 0 -1.039615 -0.763160 -1.444398 13 1 0 -0.035664 -1.147282 -1.775767 14 1 0 -1.788597 -1.140688 -2.190636 15 6 0 1.351958 -1.142502 0.229637 16 6 0 0.147645 -0.740863 1.018675 17 6 0 0.149838 0.744581 1.014602 18 6 0 1.358275 1.137314 0.225714 19 8 0 2.004104 -0.004985 -0.282459 20 1 0 -0.059481 -1.298323 1.943747 21 1 0 -0.050889 1.305212 1.939758 22 8 0 1.822617 -2.220996 -0.097996 23 8 0 1.835470 2.212582 -0.102920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449223 0.000000 3 C 2.389582 1.355964 0.000000 4 C 2.661833 2.389878 1.450061 0.000000 5 H 1.105396 2.193006 3.377244 3.764266 0.000000 6 H 2.210131 1.097806 2.158329 3.415662 2.507906 7 H 3.415439 2.158501 1.097745 2.210861 4.322073 8 H 3.765217 3.377430 2.192899 1.105763 4.865444 9 C 2.511749 2.893038 2.511245 1.503275 3.503021 10 H 3.272557 3.439642 2.957283 2.158575 4.207506 11 H 3.269450 3.855396 3.430151 2.145918 4.170757 12 C 1.502305 2.512373 2.894498 2.512792 2.205635 13 H 2.145078 3.429387 3.853881 3.266186 2.505626 14 H 2.158226 2.963730 3.447080 3.278385 2.574452 15 C 2.722369 3.795991 4.180203 3.662286 2.942439 16 C 1.948746 2.560266 2.924192 2.775700 2.445299 17 C 2.783755 2.925274 2.554361 1.936040 3.633748 18 C 3.673049 4.183332 3.792375 2.712082 4.445280 19 O 3.607142 4.543909 4.540421 3.596215 4.092453 20 H 2.403738 2.726306 3.308559 3.558504 2.576171 21 H 3.566870 3.311454 2.723770 2.397329 4.395083 22 O 3.291300 4.553421 5.168640 4.749513 3.112242 23 O 4.760501 5.171763 4.550249 3.284010 5.593099 6 7 8 9 10 6 H 0.000000 7 H 2.547002 0.000000 8 H 4.322140 2.507395 0.000000 9 C 3.975933 3.454046 2.205002 0.000000 10 H 4.439111 3.729100 2.572004 1.122609 0.000000 11 H 4.950222 4.322443 2.505489 1.124745 1.801735 12 C 3.455489 3.977357 3.503257 1.522689 2.175360 13 H 4.322395 4.948610 4.167827 2.177418 2.909111 14 H 3.736341 4.447145 4.210730 2.175581 2.280422 15 C 4.531435 5.127628 4.435907 3.481658 4.571997 16 C 3.247369 3.781157 3.627913 3.118749 4.191070 17 C 3.783063 3.239826 2.435510 2.731446 3.763900 18 C 5.131532 4.525248 2.931744 2.943474 3.964251 19 O 5.444209 5.438923 4.081474 3.342378 4.393955 20 H 3.046954 3.985984 4.389832 4.084211 5.099601 21 H 3.988809 3.041753 2.572136 3.568423 4.481738 22 O 5.160228 6.153454 5.583166 4.343292 5.355930 23 O 6.156698 5.153375 3.102529 3.486039 4.314491 11 12 13 14 15 11 H 0.000000 12 C 2.177184 0.000000 13 H 2.282470 1.124843 0.000000 14 H 2.904845 1.122664 1.801370 0.000000 15 C 3.340094 2.943792 2.438681 3.964948 0.000000 16 C 3.378339 2.734376 2.829786 3.769426 1.494745 17 C 2.832706 3.120058 3.376347 4.193486 2.371148 18 C 2.443397 3.485821 3.341911 4.575024 2.279828 19 O 2.773827 3.345020 2.774071 4.394946 1.407651 20 H 4.452931 3.567435 3.722656 4.484175 2.225896 21 H 3.729008 4.087573 4.451976 5.105116 3.299060 22 O 4.188224 3.482880 2.724149 4.311274 1.221480 23 O 2.733030 4.349795 4.193834 5.360675 3.406019 16 17 18 19 20 16 C 0.000000 17 C 1.485452 0.000000 18 C 2.371067 1.495628 0.000000 19 O 2.383465 2.383804 1.407190 0.000000 20 H 1.099737 2.254014 3.300605 3.299560 0.000000 21 H 2.252606 1.100233 2.225282 3.298161 2.603551 22 O 2.498655 3.581999 3.405679 2.231069 2.926147 23 O 3.581839 2.499047 1.221441 2.231205 4.483987 21 22 23 21 H 0.000000 22 O 4.482924 0.000000 23 O 2.924758 4.433599 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2358356 0.8939306 0.6808340 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0021389900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000099 0.000003 -0.000093 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.785357380745E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.10D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.57D-06 Max=4.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.02D-07 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.36D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.00D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=3.78D-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 0.040964896 0.011768628 0.025166698 2 6 -0.003634632 0.003814392 0.003579428 3 6 -0.003663392 -0.003764496 0.003641889 4 6 0.040970704 -0.012089555 0.025463568 5 1 0.000551380 0.000565132 0.000551464 6 1 -0.002067059 -0.000694768 -0.002630937 7 1 -0.002051739 0.000707589 -0.002623972 8 1 0.000494594 -0.000571912 0.000533364 9 6 0.000536323 0.000086445 0.002433875 10 1 -0.000894856 0.000435579 0.001577948 11 1 -0.000315429 -0.000129316 -0.000974986 12 6 0.000405623 -0.000005064 0.002249027 13 1 -0.000327387 0.000130501 -0.001015364 14 1 -0.000936888 -0.000394826 0.001564808 15 6 -0.003212813 -0.000187299 -0.001844809 16 6 -0.034202783 -0.012528986 -0.032232550 17 6 -0.034341841 0.012717942 -0.032652983 18 6 -0.003176283 0.000178706 -0.001857062 19 8 -0.001180374 -0.000031550 0.006691246 20 1 0.001660558 0.001844719 0.000255345 21 1 0.001615423 -0.001832308 0.000204874 22 8 0.001411715 0.001295816 0.000973282 23 8 0.001394260 -0.001315370 0.000945846 ------------------------------------------------------------------- Cartesian Forces: Max 0.040970704 RMS 0.011989267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004323 at pt 45 Maximum DWI gradient std dev = 0.003088004 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 1.59170 # OF POINTS ALONG THE PATH = 74 # 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 -1.329313 -1.324342 -0.076693 2 6 0 -2.389500 -0.667905 0.674571 3 6 0 -2.382035 0.685268 0.672961 4 6 0 -1.312237 1.327806 -0.078390 5 1 0 -1.278682 -2.427988 -0.018371 6 1 0 -3.052852 -1.263687 1.314332 7 1 0 -3.039093 1.290177 1.310539 8 1 0 -1.255590 2.431965 -0.027926 9 6 0 -1.033929 0.759542 -1.445709 10 1 0 -1.789749 1.141822 -2.181625 11 1 0 -0.031067 1.134636 -1.789980 12 6 0 -1.039399 -0.763153 -1.443353 13 1 0 -0.037263 -1.146749 -1.780624 14 1 0 -1.793199 -1.142582 -2.182895 15 6 0 1.350570 -1.142574 0.228767 16 6 0 0.134074 -0.745613 1.005740 17 6 0 0.136212 0.749405 1.001502 18 6 0 1.356900 1.137384 0.224838 19 8 0 2.003775 -0.004994 -0.280392 20 1 0 -0.052539 -1.289936 1.944752 21 1 0 -0.044154 1.296889 1.940521 22 8 0 1.823054 -2.220593 -0.097665 23 8 0 1.835902 2.212173 -0.102597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455783 0.000000 3 C 2.389297 1.353195 0.000000 4 C 2.652203 2.389625 1.456658 0.000000 5 H 1.106345 2.193622 3.374566 3.756423 0.000000 6 H 2.215675 1.097400 2.158652 3.418370 2.505868 7 H 3.418109 2.158822 1.097335 2.216432 4.323170 8 H 3.757346 3.374677 2.193415 1.106762 4.860017 9 C 2.510783 2.893228 2.512304 1.506631 3.501078 10 H 3.274860 3.434045 2.950916 2.164764 4.205282 11 H 3.266094 3.858157 3.434394 2.146684 4.169824 12 C 1.505571 2.513453 2.894717 2.511906 2.204429 13 H 2.145767 3.433700 3.856725 3.262910 2.507634 14 H 2.164328 2.957365 3.441465 3.280713 2.569467 15 C 2.703353 3.796337 4.179792 3.645224 2.937061 16 C 1.909997 2.546397 2.913584 2.750676 2.423854 17 C 2.758749 2.914597 2.540398 1.897029 3.624623 18 C 3.656057 4.182923 3.792738 2.693047 4.440419 19 O 3.590494 4.544477 4.541000 3.579539 4.088286 20 H 2.391145 2.731606 3.308389 3.540130 2.579233 21 H 3.548470 3.311147 2.728823 2.384322 4.385889 22 O 3.277365 4.555524 5.169204 4.735140 3.109673 23 O 4.746177 5.172317 4.552354 3.270088 5.589170 6 7 8 9 10 6 H 0.000000 7 H 2.553905 0.000000 8 H 4.323153 2.505204 0.000000 9 C 3.973328 3.449516 2.203687 0.000000 10 H 4.427597 3.711883 2.566751 1.122040 0.000000 11 H 4.951757 4.322688 2.507459 1.124700 1.801777 12 C 3.450994 3.974778 3.501278 1.522707 2.176465 13 H 4.322755 4.950241 4.166949 2.177030 2.910252 14 H 3.719139 4.435612 4.208360 2.176697 2.284407 15 C 4.536876 5.133970 4.431172 3.479619 4.570564 16 C 3.243474 3.782371 3.618927 3.104726 4.174063 17 C 3.784248 3.235815 2.414092 2.712595 3.741071 18 C 5.137904 4.530657 2.926591 2.941012 3.961374 19 O 5.449489 5.444176 4.077496 3.342174 4.395532 20 H 3.065941 3.997339 4.380792 4.081509 5.094932 21 H 4.000116 3.060487 2.575026 3.568606 4.479200 22 O 5.165642 6.160277 5.579355 4.342900 5.357338 23 O 6.163539 5.158741 3.100195 3.485687 4.314320 11 12 13 14 15 11 H 0.000000 12 C 2.176807 0.000000 13 H 2.281413 1.124800 0.000000 14 H 2.906064 1.122097 1.801430 0.000000 15 C 3.342147 2.941411 2.442079 3.962246 0.000000 16 C 3.373228 2.715770 2.820300 3.746913 1.497040 17 C 2.822899 3.105996 3.371309 4.176437 2.377261 18 C 2.446621 3.483842 3.344074 4.573680 2.279970 19 O 2.778165 3.344876 2.778514 4.396662 1.407127 20 H 4.452779 3.568004 3.728158 4.482085 2.221494 21 H 3.734051 4.084715 4.451779 5.100268 3.290340 22 O 4.190377 3.482621 2.728785 4.311331 1.221443 23 O 2.737503 4.349431 4.196056 5.362126 3.405830 16 17 18 19 20 16 C 0.000000 17 C 1.495026 0.000000 18 C 2.377139 1.497937 0.000000 19 O 2.387140 2.387501 1.406674 0.000000 20 H 1.101297 2.254831 3.291885 3.291014 0.000000 21 H 2.253308 1.101829 2.220803 3.289585 2.586843 22 O 2.499144 3.588104 3.405483 2.230454 2.924968 23 O 3.587915 2.499534 1.221404 2.230610 4.474664 21 22 23 21 H 0.000000 22 O 4.473628 0.000000 23 O 2.923472 4.432787 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2392508 0.8966917 0.6819124 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3483456202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000124 0.000003 -0.000113 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.866266997822E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.04D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=6.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.44D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.13D-07 Max=9.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.84D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-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 0.043222946 0.012966127 0.027514774 2 6 -0.003068104 0.003154003 0.003184572 3 6 -0.003087280 -0.003111567 0.003250395 4 6 0.043192921 -0.013295891 0.027809558 5 1 0.000722762 0.000664315 0.000662616 6 1 -0.002131743 -0.000745866 -0.002876014 7 1 -0.002114584 0.000759871 -0.002868715 8 1 0.000667402 -0.000673766 0.000647242 9 6 0.000862650 0.000055905 0.003400500 10 1 -0.001017163 0.000472336 0.001859247 11 1 -0.000376252 -0.000102057 -0.001066033 12 6 0.000725890 0.000028989 0.003196735 13 1 -0.000386993 0.000105080 -0.001106875 14 1 -0.001058983 -0.000427455 0.001840788 15 6 -0.004044813 -0.000186459 -0.002697098 16 6 -0.036420487 -0.012251024 -0.034886285 17 6 -0.036539446 0.012438807 -0.035315381 18 6 -0.004009152 0.000183092 -0.002715411 19 8 -0.001110565 -0.000031114 0.007671888 20 1 0.001397803 0.001942750 -0.000048488 21 1 0.001350774 -0.001925788 -0.000099931 22 8 0.001616439 0.001502770 0.001334020 23 8 0.001605977 -0.001523057 0.001307896 ------------------------------------------------------------------- Cartesian Forces: Max 0.043222946 RMS 0.012794574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003484 at pt 29 Maximum DWI gradient std dev = 0.002320715 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 = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 1.85710 # OF POINTS ALONG THE PATH = 75 # 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 -1.313291 -1.319453 -0.066357 2 6 0 -2.390508 -0.666824 0.675648 3 6 0 -2.383049 0.684202 0.674062 4 6 0 -1.296241 1.322799 -0.067955 5 1 0 -1.275203 -2.425016 -0.015273 6 1 0 -3.062268 -1.267110 1.301575 7 1 0 -3.048430 1.293663 1.297814 8 1 0 -1.252348 2.428955 -0.024890 9 6 0 -1.033559 0.759555 -1.444298 10 1 0 -1.794414 1.143933 -2.173066 11 1 0 -0.032788 1.134276 -1.794744 12 6 0 -1.039079 -0.763134 -1.442018 13 1 0 -0.039028 -1.146373 -1.785567 14 1 0 -1.798046 -1.144492 -2.174423 15 6 0 1.348956 -1.142641 0.227634 16 6 0 0.120537 -0.749987 0.992636 17 6 0 0.122643 0.753844 0.988247 18 6 0 1.355300 1.137451 0.223698 19 8 0 2.003485 -0.005003 -0.278179 20 1 0 -0.047144 -1.281605 1.944310 21 1 0 -0.038957 1.288635 1.939853 22 8 0 1.823517 -2.220158 -0.097252 23 8 0 1.836364 2.211732 -0.102191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461811 0.000000 3 C 2.388982 1.351047 0.000000 4 C 2.642307 2.389344 1.462720 0.000000 5 H 1.107398 2.193744 3.371905 3.748244 0.000000 6 H 2.221013 1.096991 2.159334 3.420832 2.503685 7 H 3.420533 2.159505 1.096923 2.221788 4.324015 8 H 3.749133 3.371945 2.193441 1.107864 4.854034 9 C 2.509830 2.893102 2.512818 1.510154 3.498857 10 H 3.276885 3.427731 2.943465 2.170637 4.202743 11 H 3.263096 3.860782 3.438212 2.147942 4.168773 12 C 1.509015 2.513989 2.894622 2.511036 2.202999 13 H 2.146948 3.437587 3.859432 3.259998 2.509382 14 H 2.170147 2.949929 3.435145 3.282764 2.564183 15 C 2.684260 3.796143 4.179057 3.628062 2.930819 16 C 1.871262 2.532340 2.902815 2.725538 2.402019 17 C 2.733616 2.903781 2.526273 1.858091 3.614717 18 C 3.638940 4.182193 3.792561 2.673964 4.434842 19 O 3.574025 4.544773 4.541305 3.563066 4.083550 20 H 2.376414 2.734742 3.306717 3.520280 2.579822 21 H 3.528588 3.309354 2.731727 2.369223 4.375160 22 O 3.263708 4.557217 5.169665 4.720836 3.106566 23 O 4.731900 5.172771 4.554050 3.256468 5.584697 6 7 8 9 10 6 H 0.000000 7 H 2.560812 0.000000 8 H 4.323912 2.502868 0.000000 9 C 3.970245 3.444438 2.202154 0.000000 10 H 4.415168 3.693506 2.561206 1.121495 0.000000 11 H 4.952938 4.322432 2.509163 1.124620 1.801818 12 C 3.445952 3.971723 3.499024 1.522701 2.177583 13 H 4.322616 4.951517 4.165945 2.176722 2.911536 14 H 3.700791 4.423176 4.205687 2.177825 2.288429 15 C 4.541777 5.139831 4.425703 3.477080 4.568650 16 C 3.239307 3.783120 3.609134 3.090194 4.156398 17 C 3.784982 3.231554 2.392288 2.693345 3.717685 18 C 5.143796 4.535523 2.920549 2.937969 3.957932 19 O 5.454392 5.449049 4.072929 3.341858 4.397123 20 H 3.082903 4.007204 4.370186 4.077010 5.088121 21 H 4.009943 3.077201 2.575434 3.566739 4.474223 22 O 5.170678 6.166767 5.574982 4.342362 5.358688 23 O 6.170048 5.163727 3.097305 3.485186 4.314078 11 12 13 14 15 11 H 0.000000 12 C 2.176512 0.000000 13 H 2.280676 1.124723 0.000000 14 H 2.907418 1.121553 1.801488 0.000000 15 C 3.344187 2.938448 2.445300 3.958977 0.000000 16 C 3.368003 2.696743 2.810870 3.723823 1.499472 17 C 2.813170 3.091442 3.366156 4.158751 2.383072 18 C 2.449675 3.481363 3.346214 4.571853 2.280104 19 O 2.782864 3.344620 2.783308 4.398388 1.406584 20 H 4.451653 3.566506 3.732336 4.477546 2.217065 21 H 3.737790 4.080080 4.450620 5.093306 3.281631 22 O 4.192800 3.482208 2.733586 4.311312 1.221393 23 O 2.742148 4.348924 4.198537 5.363518 3.405609 16 17 18 19 20 16 C 0.000000 17 C 1.503840 0.000000 18 C 2.382924 1.500378 0.000000 19 O 2.390704 2.391077 1.406138 0.000000 20 H 1.102913 2.255202 3.283167 3.282415 0.000000 21 H 2.253584 1.103480 2.216302 3.280965 2.570257 22 O 2.499879 3.593880 3.405256 2.229806 2.923735 23 O 3.593673 2.500266 1.221355 2.229981 4.465330 21 22 23 21 H 0.000000 22 O 4.464329 0.000000 23 O 2.922136 4.431911 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2428803 0.8995705 0.6830230 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7213360777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000144 0.000003 -0.000128 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.951778095041E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.73D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=6.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.33D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.50D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.74D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-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 0.044807536 0.013912241 0.029365845 2 6 -0.002466793 0.002586000 0.002749281 3 6 -0.002481794 -0.002551420 0.002818419 4 6 0.044665024 -0.014214048 0.029599041 5 1 0.000882985 0.000749234 0.000767715 6 1 -0.002149056 -0.000783889 -0.003082397 7 1 -0.002130554 0.000798354 -0.003074113 8 1 0.000828876 -0.000759394 0.000754684 9 6 0.001177012 0.000027269 0.004365611 10 1 -0.001121700 0.000497000 0.002118206 11 1 -0.000434813 -0.000067193 -0.001133228 12 6 0.001038215 0.000061013 0.004153079 13 1 -0.000444850 0.000072094 -0.001175344 14 1 -0.001163936 -0.000449192 0.002097254 15 6 -0.004866486 -0.000177913 -0.003539504 16 6 -0.038001915 -0.011874887 -0.037029809 17 6 -0.038033694 0.012029298 -0.037407668 18 6 -0.004826290 0.000177460 -0.003559936 19 8 -0.001029839 -0.000031536 0.008578801 20 1 0.001117035 0.002006276 -0.000344229 21 1 0.001070980 -0.001986182 -0.000393340 22 8 0.001784477 0.001688859 0.001698578 23 8 0.001779581 -0.001709443 0.001673052 ------------------------------------------------------------------- Cartesian Forces: Max 0.044807536 RMS 0.013398511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003643 at pt 19 Maximum DWI gradient std dev = 0.001814863 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 2.12251 # OF POINTS ALONG THE PATH = 76 # 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 -1.297429 -1.314461 -0.055846 2 6 0 -2.391264 -0.665975 0.676527 3 6 0 -2.383812 0.683363 0.674967 4 6 0 -1.280458 1.317711 -0.057381 5 1 0 -1.271224 -2.421824 -0.011873 6 1 0 -3.071323 -1.270538 1.288499 7 1 0 -3.057406 1.297152 1.284775 8 1 0 -1.248593 2.425728 -0.021543 9 6 0 -1.033097 0.759558 -1.442607 10 1 0 -1.799308 1.146046 -2.163808 11 1 0 -0.034681 1.134085 -1.799567 12 6 0 -1.038665 -0.763106 -1.440402 13 1 0 -0.040961 -1.146158 -1.790569 14 1 0 -1.803118 -1.146403 -2.165250 15 6 0 1.347121 -1.142703 0.226254 16 6 0 0.107062 -0.754057 0.979366 17 6 0 0.109179 0.757958 0.974863 18 6 0 1.353481 1.137512 0.222312 19 8 0 2.003227 -0.005011 -0.275821 20 1 0 -0.043098 -1.273341 1.942636 21 1 0 -0.035093 1.280454 1.937979 22 8 0 1.824003 -2.219693 -0.096760 23 8 0 1.836849 2.211262 -0.101706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467440 0.000000 3 C 2.388643 1.349359 0.000000 4 C 2.632228 2.389041 1.468373 0.000000 5 H 1.108545 2.193489 3.369241 3.739823 0.000000 6 H 2.226184 1.096580 2.160283 3.423102 2.501357 7 H 3.422764 2.160458 1.096510 2.226959 4.324642 8 H 3.740665 3.369217 2.193099 1.109054 4.847614 9 C 2.508891 2.892662 2.512838 1.513795 3.496412 10 H 3.278640 3.420721 2.935023 2.176168 4.199928 11 H 3.260441 3.863255 3.441640 2.149626 4.167658 12 C 1.512596 2.514030 2.894214 2.510181 2.201391 13 H 2.148558 3.441085 3.861990 3.257445 2.510902 14 H 2.175672 2.941500 3.428131 3.284531 2.558640 15 C 2.665094 3.795463 4.178004 3.610853 2.923796 16 C 1.832569 2.518154 2.891934 2.700422 2.379847 17 C 2.708473 2.892889 2.512072 1.819325 3.604188 18 C 3.621722 4.181147 3.791900 2.654870 4.428633 19 O 3.557720 4.544820 4.541361 3.546815 4.078318 20 H 2.359866 2.736020 3.303727 3.499239 2.578258 21 H 3.507480 3.306264 2.732800 2.352399 4.363118 22 O 3.250301 4.558562 5.170010 4.706640 3.102981 23 O 4.717682 5.173111 4.555400 3.243147 5.579755 6 7 8 9 10 6 H 0.000000 7 H 2.567731 0.000000 8 H 4.324458 2.500390 0.000000 9 C 3.966686 3.438815 2.200451 0.000000 10 H 4.401855 3.674012 2.555420 1.120974 0.000000 11 H 4.953742 4.321646 2.510636 1.124511 1.801867 12 C 3.440361 3.968194 3.496554 1.522676 2.178705 13 H 4.321947 4.952419 4.164877 2.176503 2.912953 14 H 3.681322 4.409861 4.202749 2.178953 2.292453 15 C 4.546136 5.145213 4.419597 3.474066 4.566266 16 C 3.234880 3.783463 3.598701 3.075215 4.138137 17 C 3.785335 3.227079 2.370196 2.673754 3.693804 18 C 5.149209 4.539850 2.913719 2.934375 3.953950 19 O 5.458912 5.453540 4.067860 3.341440 4.398716 20 H 3.098072 4.015752 4.358248 4.070951 5.079428 21 H 4.018467 3.092140 2.573706 3.563104 4.467121 22 O 5.175332 6.172924 5.570138 4.341689 5.359969 23 O 6.176225 5.168332 3.093926 3.484544 4.313767 11 12 13 14 15 11 H 0.000000 12 C 2.176309 0.000000 13 H 2.280270 1.124616 0.000000 14 H 2.908904 1.121031 1.801550 0.000000 15 C 3.346206 2.934930 2.448338 3.955162 0.000000 16 C 3.362683 2.677321 2.801463 3.700180 1.501989 17 C 2.803503 3.076473 3.360925 4.140505 2.388603 18 C 2.452549 3.478409 3.348329 4.569556 2.280228 19 O 2.787904 3.344258 2.788437 4.400111 1.406022 20 H 4.449702 3.563206 3.735371 4.470851 2.212632 21 H 3.740411 4.073911 4.448657 5.084489 3.272951 22 O 4.195484 3.481650 2.738532 4.311219 1.221336 23 O 2.746937 4.348281 4.201273 5.364838 3.405360 16 17 18 19 20 16 C 0.000000 17 C 1.512023 0.000000 18 C 2.388457 1.502891 0.000000 19 O 2.394161 2.394524 1.405584 0.000000 20 H 1.104578 2.255204 3.274471 3.273783 0.000000 21 H 2.253526 1.105174 2.211806 3.272320 2.553811 22 O 2.500805 3.599361 3.405000 2.229125 2.922462 23 O 3.599166 2.501187 1.221298 2.229319 4.456006 21 22 23 21 H 0.000000 22 O 4.455045 0.000000 23 O 2.920768 4.430976 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2467011 0.9025543 0.6841600 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1186049835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000162 0.000003 -0.000139 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104054406975 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=6.18D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.07D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.02D-07 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.66D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-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 0.045656621 0.014553694 0.030643531 2 6 -0.001865343 0.002109412 0.002298748 3 6 -0.001884630 -0.002081859 0.002370037 4 6 0.045303535 -0.014779800 0.030739944 5 1 0.001025081 0.000815488 0.000863024 6 1 -0.002128778 -0.000811441 -0.003254138 7 1 -0.002109870 0.000825499 -0.003244112 8 1 0.000970976 -0.000823491 0.000851251 9 6 0.001460265 0.000001139 0.005287149 10 1 -0.001208252 0.000510085 0.002348927 11 1 -0.000490438 -0.000027585 -0.001178019 12 6 0.001325229 0.000090934 0.005079063 13 1 -0.000500314 0.000034448 -0.001222326 14 1 -0.001251650 -0.000460908 0.002329302 15 6 -0.005644533 -0.000166701 -0.004348859 16 6 -0.038867961 -0.011414510 -0.038585247 17 6 -0.038728406 0.011493716 -0.038836521 18 6 -0.005592569 0.000165589 -0.004364733 19 8 -0.000949011 -0.000033642 0.009406151 20 1 0.000843830 0.002042194 -0.000613781 21 1 0.000801633 -0.002021151 -0.000656522 22 8 0.001917971 0.001850645 0.002056579 23 8 0.001916612 -0.001871753 0.002030551 ------------------------------------------------------------------- Cartesian Forces: Max 0.045656621 RMS 0.013769989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004370 at pt 28 Maximum DWI gradient std dev = 0.001504637 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 2.38793 # OF POINTS ALONG THE PATH = 77 # 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 -1.281708 -1.309400 -0.045196 2 6 0 -2.391801 -0.665296 0.677234 3 6 0 -2.384358 0.682693 0.675697 4 6 0 -1.264907 1.312591 -0.046730 5 1 0 -1.266784 -2.418457 -0.008173 6 1 0 -3.080064 -1.273997 1.275029 7 1 0 -3.066070 1.300667 1.271350 8 1 0 -1.244379 2.422342 -0.017892 9 6 0 -1.032554 0.759553 -1.440644 10 1 0 -1.804434 1.148151 -2.153849 11 1 0 -0.036757 1.134067 -1.804441 12 6 0 -1.038167 -0.763068 -1.438506 13 1 0 -0.043077 -1.146108 -1.795631 14 1 0 -1.808425 -1.148308 -2.155360 15 6 0 1.345064 -1.142761 0.224629 16 6 0 0.093672 -0.757877 0.965924 17 6 0 0.095876 0.761788 0.961366 18 6 0 1.351446 1.137569 0.220684 19 8 0 2.002994 -0.005020 -0.273305 20 1 0 -0.040194 -1.265108 1.939919 21 1 0 -0.032346 1.272300 1.935102 22 8 0 1.824511 -2.219198 -0.096187 23 8 0 1.837356 2.210762 -0.101139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472780 0.000000 3 C 2.388296 1.348011 0.000000 4 C 2.622045 2.388734 1.473717 0.000000 5 H 1.109776 2.192947 3.366568 3.731247 0.000000 6 H 2.231218 1.096167 2.161444 3.425241 2.498876 7 H 3.424863 2.161625 1.096095 2.231964 4.325100 8 H 3.732028 3.366495 2.192486 1.110316 4.840861 9 C 2.507970 2.891911 2.512405 1.517509 3.493792 10 H 3.280124 3.413008 2.925628 2.181302 4.196867 11 H 3.258124 3.865572 3.444714 2.151690 4.166530 12 C 1.516279 2.513611 2.893495 2.509344 2.199644 13 H 2.150557 3.444234 3.864399 3.255261 2.512238 14 H 2.180865 2.932101 3.420402 3.285994 2.552854 15 C 2.645847 3.794336 4.176642 3.593653 2.916050 16 C 1.793937 2.503894 2.880990 2.675452 2.357378 17 C 2.683416 2.881985 2.497884 1.780835 3.593161 18 C 3.604420 4.179791 3.790802 2.635800 4.421857 19 O 3.541568 4.544635 4.541191 3.530809 4.072643 20 H 2.341795 2.735727 3.299589 3.477244 2.574840 21 H 3.485349 3.302051 2.732342 2.334200 4.349924 22 O 3.237117 4.559613 5.170237 4.692599 3.098960 23 O 4.703533 5.173330 4.556461 3.230125 5.574405 6 7 8 9 10 6 H 0.000000 7 H 2.574704 0.000000 8 H 4.324847 2.497770 0.000000 9 C 3.962638 3.432623 2.198627 0.000000 10 H 4.387624 3.653351 2.549419 1.120477 0.000000 11 H 4.954152 4.320299 2.511924 1.124376 1.801934 12 C 3.434190 3.964178 3.493924 1.522632 2.179825 13 H 4.320718 4.952935 4.163811 2.176379 2.914502 14 H 3.660660 4.395622 4.199579 2.180075 2.296464 15 C 4.549981 5.150152 4.412935 3.470591 4.563417 16 C 3.230251 3.783497 3.587766 3.059828 4.119312 17 C 3.785419 3.222481 2.347908 2.653867 3.669472 18 C 5.154180 4.543670 2.906177 2.930249 3.949442 19 O 5.463069 5.457672 4.062359 3.340929 4.400314 20 H 3.111747 4.023196 4.345155 4.063525 5.069053 21 H 4.025905 3.105616 2.570176 3.557947 4.458164 22 O 5.179623 6.178785 5.564900 4.340891 5.361180 23 O 6.182104 5.172580 3.090111 3.483772 4.313397 11 12 13 14 15 11 H 0.000000 12 C 2.176201 0.000000 13 H 2.280201 1.124483 0.000000 14 H 2.910531 1.120530 1.801628 0.000000 15 C 3.348209 2.930866 2.451204 3.950807 0.000000 16 C 3.357289 2.657512 2.792062 3.675979 1.504539 17 C 2.793900 3.061148 3.355653 4.121749 2.393859 18 C 2.455249 3.474993 3.350432 4.566793 2.280342 19 O 2.793293 3.343799 2.793916 4.401836 1.405441 20 H 4.447054 3.558336 3.737447 4.462241 2.208196 21 H 3.742100 4.066402 4.446030 5.074020 3.264276 22 O 4.198433 3.480957 2.743632 4.311058 1.221273 23 O 2.751874 4.347510 4.204273 5.366088 3.405083 16 17 18 19 20 16 C 0.000000 17 C 1.519673 0.000000 18 C 2.393761 1.505416 0.000000 19 O 2.397498 2.397813 1.405009 0.000000 20 H 1.106286 2.254858 3.265775 3.265088 0.000000 21 H 2.253177 1.106899 2.207320 3.263620 2.537424 22 O 2.501868 3.604563 3.404715 2.228410 2.921154 23 O 3.604425 2.502238 1.221238 2.228625 4.446660 21 22 23 21 H 0.000000 22 O 4.445741 0.000000 23 O 2.919379 4.429982 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2506969 0.9056330 0.6853175 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5382762591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000177 0.000003 -0.000148 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113091123088 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.90D-04 Max=4.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.98D-05 Max=5.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.83D-05 Max=1.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.79D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.73D-08 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.59D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.25D-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 0.045580945 0.014803414 0.031205915 2 6 -0.001283618 0.001708044 0.001841194 3 6 -0.001319034 -0.001685750 0.001912220 4 6 0.044909019 -0.014898000 0.031082383 5 1 0.001143632 0.000857451 0.000945144 6 1 -0.002076422 -0.000828914 -0.003390929 7 1 -0.002058662 0.000841416 -0.003378291 8 1 0.001087365 -0.000859644 0.000932963 9 6 0.001694080 -0.000021341 0.006126926 10 1 -0.001276110 0.000510816 0.002543966 11 1 -0.000542503 0.000014754 -0.001200675 12 6 0.001570724 0.000118286 0.005939897 13 1 -0.000552846 -0.000005832 -0.001248191 14 1 -0.001321560 -0.000462281 0.002530679 15 6 -0.006345023 -0.000158208 -0.005109163 16 6 -0.038831515 -0.010821935 -0.039385920 17 6 -0.038431151 0.010778373 -0.039427482 18 6 -0.006272294 0.000151384 -0.005110992 19 8 -0.000867958 -0.000038302 0.010141908 20 1 0.000594187 0.002052065 -0.000844260 21 1 0.000558722 -0.002033072 -0.000875864 22 8 0.002020289 0.001982602 0.002398283 23 8 0.002019732 -0.002005328 0.002370286 ------------------------------------------------------------------- Cartesian Forces: Max 0.045580945 RMS 0.013844948 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= -0.0027721708 Current lowest Hessian eigenvalue = 0.0000824659 Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005503 at pt 28 Maximum DWI gradient std dev = 0.001356933 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 2.65335 # OF POINTS ALONG THE PATH = 78 # 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 -1.266118 -1.304303 -0.034437 2 6 0 -2.392143 -0.664746 0.677783 3 6 0 -2.384718 0.682151 0.676271 4 6 0 -1.249616 1.307491 -0.036060 5 1 0 -1.261893 -2.414956 -0.004150 6 1 0 -3.088580 -1.277525 1.261005 7 1 0 -3.074516 1.304242 1.257385 8 1 0 -1.239729 2.418853 -0.013924 9 6 0 -1.031939 0.759540 -1.438399 10 1 0 -1.809829 1.150243 -2.143134 11 1 0 -0.039046 1.134227 -1.809389 12 6 0 -1.037591 -0.763020 -1.436319 13 1 0 -0.045409 -1.146227 -1.800783 14 1 0 -1.814014 -1.150207 -2.144675 15 6 0 1.342774 -1.142818 0.222744 16 6 0 0.080404 -0.761484 0.952292 17 6 0 0.082800 0.765353 0.947766 18 6 0 1.349185 1.137621 0.218802 19 8 0 2.002783 -0.005031 -0.270599 20 1 0 -0.038229 -1.256832 1.936308 21 1 0 -0.030506 1.264089 1.931386 22 8 0 1.825044 -2.218672 -0.095525 23 8 0 1.837889 2.210230 -0.100485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477912 0.000000 3 C 2.387963 1.346918 0.000000 4 C 2.611847 2.388443 1.478825 0.000000 5 H 1.111074 2.192198 3.363893 3.722604 0.000000 6 H 2.236125 1.095751 2.162791 3.427313 2.496227 7 H 3.426895 2.162980 1.095679 2.236800 4.325448 8 H 3.723307 3.363793 2.191690 1.111627 4.833870 9 C 2.507069 2.890843 2.511539 1.521245 3.491042 10 H 3.281314 3.404534 2.915244 2.185938 4.193582 11 H 3.256162 3.867738 3.447471 2.154112 4.165446 12 C 1.520028 2.512747 2.892457 2.508525 2.197797 13 H 2.152928 3.447068 3.866669 3.253474 2.513443 14 H 2.185645 2.921674 3.411887 3.287108 2.546817 15 C 2.626506 3.792785 4.174972 3.576517 2.907595 16 C 1.755394 2.489619 2.870034 2.650745 2.334633 17 C 2.658529 2.871135 2.483802 1.742744 3.581718 18 C 3.587050 4.178125 3.789296 2.616787 4.414548 19 O 3.525563 4.544231 4.540809 3.515085 4.066552 20 H 2.322456 2.734111 3.294444 3.454482 2.569821 21 H 3.462345 3.296855 2.730619 2.314942 4.335664 22 O 3.224140 4.560412 5.170351 4.678770 3.094520 23 O 4.689473 5.173428 4.557278 3.217417 5.568686 6 7 8 9 10 6 H 0.000000 7 H 2.581808 0.000000 8 H 4.325149 2.495001 0.000000 9 C 3.958054 3.425795 2.196731 0.000000 10 H 4.372348 3.631346 2.543211 1.120007 0.000000 11 H 4.954143 4.318343 2.513086 1.124216 1.802031 12 C 3.427365 3.959631 3.491187 1.522572 2.180944 13 H 4.318875 4.953048 4.162820 2.176353 2.916189 14 H 3.638597 4.380319 4.196200 2.181193 2.300454 15 C 4.553353 5.154710 4.405773 3.466644 4.560089 16 C 3.225532 3.783361 3.576432 3.044047 4.099920 17 C 3.785382 3.217904 2.325509 2.633715 3.644701 18 C 5.158767 4.547038 2.897964 2.925578 3.944398 19 O 5.466903 5.461492 4.056474 3.340339 4.401938 20 H 3.124276 4.029774 4.331013 4.054857 5.057116 21 H 4.032496 3.117994 2.565137 3.551462 4.447545 22 O 5.183592 6.184414 5.559328 4.339978 5.362331 23 O 6.187744 5.176519 3.085895 3.482875 4.312984 11 12 13 14 15 11 H 0.000000 12 C 2.176194 0.000000 13 H 2.280479 1.124325 0.000000 14 H 2.912313 1.120051 1.801733 0.000000 15 C 3.350212 2.926238 2.453920 3.945889 0.000000 16 C 3.351846 2.637305 2.782675 3.651182 1.507062 17 C 2.784388 3.045498 3.350388 4.102495 2.398814 18 C 2.457795 3.471104 3.352548 4.563552 2.280451 19 O 2.799080 3.343251 2.799801 4.403582 1.404833 20 H 4.443806 3.552068 3.738735 4.451877 2.203740 21 H 3.743038 4.057687 4.442852 5.062015 3.255542 22 O 4.201677 3.480133 2.748934 4.310844 1.221205 23 O 2.756994 4.346614 4.207568 5.367275 3.404782 16 17 18 19 20 16 C 0.000000 17 C 1.526845 0.000000 18 C 2.398835 1.507881 0.000000 19 O 2.400672 2.400884 1.404406 0.000000 20 H 1.108031 2.254129 3.257016 3.256252 0.000000 21 H 2.252525 1.108640 2.202836 3.254791 2.520938 22 O 2.503016 3.609470 3.404401 2.227655 2.919806 23 O 3.609456 2.503365 1.221174 2.227894 4.437213 21 22 23 21 H 0.000000 22 O 4.436333 0.000000 23 O 2.917975 4.428923 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2548625 0.9088006 0.6864895 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9793971612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000192 0.000004 -0.000156 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122074416090 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.73D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.85D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.80D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.60D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.41D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.53D-08 Max=9.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044300283 0.014544502 0.030857918 2 6 -0.000737821 0.001363873 0.001375467 3 6 -0.000804549 -0.001344276 0.001442422 4 6 0.043214602 -0.014452026 0.030440110 5 1 0.001232784 0.000867469 0.001010263 6 1 -0.001994234 -0.000834323 -0.003487801 7 1 -0.001979986 0.000843739 -0.003471665 8 1 0.001171519 -0.000859815 0.000995570 9 6 0.001856733 -0.000037833 0.006845024 10 1 -0.001323443 0.000496814 0.002692699 11 1 -0.000590178 0.000058392 -0.001199886 12 6 0.001755091 0.000141583 0.006698680 13 1 -0.000601736 -0.000047345 -0.001251629 14 1 -0.001371922 -0.000451403 0.002691933 15 6 -0.006927691 -0.000158099 -0.005805409 16 6 -0.037626272 -0.010011658 -0.039194769 17 6 -0.036893168 0.009801284 -0.038952299 18 6 -0.006824114 0.000139001 -0.005781103 19 8 -0.000775587 -0.000046359 0.010763956 20 1 0.000379093 0.002032420 -0.001023852 21 1 0.000353070 -0.002019333 -0.001039223 22 8 0.002095379 0.002075616 0.002712675 23 8 0.002092147 -0.002102223 0.002680919 ------------------------------------------------------------------- Cartesian Forces: Max 0.044300283 RMS 0.013537953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006893 at pt 19 Maximum DWI gradient std dev = 0.001364698 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 2.91877 # OF POINTS ALONG THE PATH = 79 # 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 -1.250666 -1.299217 -0.023592 2 6 0 -2.392310 -0.664294 0.678182 3 6 0 -2.384917 0.681705 0.676692 4 6 0 -1.234634 1.302477 -0.025423 5 1 0 -1.256520 -2.411365 0.000252 6 1 0 -3.097006 -1.281181 1.246164 7 1 0 -3.082893 1.307929 1.242619 8 1 0 -1.234633 2.415325 -0.009595 9 6 0 -1.031259 0.759523 -1.435841 10 1 0 -1.815584 1.152316 -2.131524 11 1 0 -0.041605 1.134581 -1.814463 12 6 0 -1.036942 -0.762964 -1.433804 13 1 0 -0.048020 -1.146531 -1.806089 14 1 0 -1.819985 -1.152099 -2.133030 15 6 0 1.340219 -1.142879 0.220554 16 6 0 0.067321 -0.764884 0.938440 17 6 0 0.070042 0.768645 0.934057 18 6 0 1.346674 1.137671 0.216628 19 8 0 2.002594 -0.005045 -0.267646 20 1 0 -0.037017 -1.248403 1.931909 21 1 0 -0.029378 1.255691 1.926956 22 8 0 1.825614 -2.218109 -0.094760 23 8 0 1.838457 2.209658 -0.099729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482891 0.000000 3 C 2.387672 1.346021 0.000000 4 C 2.601744 2.388192 1.483737 0.000000 5 H 1.112419 2.191316 3.361240 3.713995 0.000000 6 H 2.240888 1.095331 2.164323 3.429381 2.493391 7 H 3.428929 2.164522 1.095262 2.241433 4.325767 8 H 3.714602 3.361146 2.190794 1.112961 4.826749 9 C 2.506192 2.889431 2.510228 1.524939 3.488214 10 H 3.282152 3.395163 2.903738 2.189911 4.190089 11 H 3.254600 3.869760 3.449936 2.156888 4.164486 12 C 1.523792 2.511422 2.891072 2.507721 2.195895 13 H 2.155682 3.449616 3.868816 3.252147 2.514586 14 H 2.189862 2.910056 3.402429 3.287793 2.540500 15 C 2.607054 3.790810 4.172986 3.559513 2.898386 16 C 1.717005 2.475407 2.859127 2.626423 2.311634 17 C 2.633897 2.860413 2.469943 1.705215 3.569905 18 C 3.569636 4.176136 3.787392 2.597864 4.406710 19 O 3.509721 4.543609 4.540226 3.499704 4.060045 20 H 2.302066 2.731377 3.288393 3.431097 2.563389 21 H 3.438566 3.290779 2.727853 2.294910 4.320343 22 O 3.211374 4.560993 5.170361 4.665238 3.089647 23 O 4.675541 5.173407 4.557890 3.205056 5.562619 6 7 8 9 10 6 H 0.000000 7 H 2.589151 0.000000 8 H 4.325450 2.492073 0.000000 9 C 3.952839 3.418201 2.194817 0.000000 10 H 4.355770 3.607649 2.536785 1.119565 0.000000 11 H 4.953667 4.315696 2.514193 1.124028 1.802177 12 C 3.419742 3.954459 3.488405 1.522499 2.182062 13 H 4.316328 4.952721 4.162001 2.176438 2.918028 14 H 3.614747 4.363677 4.192627 2.182305 2.304419 15 C 4.556311 5.158972 4.398141 3.462179 4.556235 16 C 3.220904 3.783242 3.564769 3.027855 4.079910 17 C 3.785418 3.213570 2.303087 2.613306 3.619472 18 C 5.163050 4.550023 2.889070 2.920311 3.938770 19 O 5.470472 5.465069 4.050237 3.339687 4.403636 20 H 3.136057 4.035754 4.315857 4.045000 5.043634 21 H 4.038507 3.129696 2.558831 3.543777 4.435367 22 O 5.187301 6.189907 5.553474 4.338953 5.363440 23 O 6.193237 5.180222 3.081283 3.481861 4.312560 11 12 13 14 15 11 H 0.000000 12 C 2.176298 0.000000 13 H 2.281136 1.124138 0.000000 14 H 2.914279 1.119598 1.801882 0.000000 15 C 3.352246 2.920981 2.456522 3.940346 0.000000 16 C 3.346387 2.616665 2.773336 3.625712 1.509473 17 C 2.775020 3.029522 3.345181 4.082705 2.403406 18 C 2.460215 3.466694 3.354718 4.559788 2.280562 19 O 2.805377 3.342625 2.806210 4.405394 1.404188 20 H 4.440038 3.544506 3.739402 4.439817 2.199239 21 H 3.743398 4.047821 4.439216 5.048486 3.246651 22 O 4.205284 3.479182 2.754529 4.310604 1.221127 23 O 2.762379 4.345590 4.211231 5.368418 3.404457 16 17 18 19 20 16 C 0.000000 17 C 1.533537 0.000000 18 C 2.403637 1.510191 0.000000 19 O 2.403597 2.403632 1.403764 0.000000 20 H 1.109801 2.252921 3.248098 3.247151 0.000000 21 H 2.251497 1.110381 2.198334 3.245712 2.504111 22 O 2.504188 3.614028 3.404057 2.226850 2.918408 23 O 3.614224 2.504501 1.221101 2.227117 4.427544 21 22 23 21 H 0.000000 22 O 4.426693 0.000000 23 O 2.916559 4.427788 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2592067 0.9120563 0.6876692 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.4421042992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000209 0.000004 -0.000164 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130732818021 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.75D-05 Max=5.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.78D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.48D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.17D-08 Max=8.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=8.07D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041479070 0.013638951 0.029371020 2 6 -0.000247749 0.001061228 0.000894804 3 6 -0.000363589 -0.001041027 0.000952271 4 6 0.039935288 -0.013318999 0.028620227 5 1 0.001284441 0.000835692 0.001053237 6 1 -0.001881869 -0.000822869 -0.003534206 7 1 -0.001874386 0.000827229 -0.003513859 8 1 0.001215150 -0.000814611 0.001033777 9 6 0.001919169 -0.000044026 0.007394214 10 1 -0.001346557 0.000463827 0.002779566 11 1 -0.000632165 0.000102072 -0.001172412 12 6 0.001850797 0.000157555 0.007309634 13 1 -0.000645821 -0.000088937 -0.001229163 14 1 -0.001398958 -0.000424413 0.002798321 15 6 -0.007338772 -0.000172314 -0.006417658 16 6 -0.034941420 -0.008880035 -0.037723159 17 6 -0.033855973 0.008477737 -0.037157503 18 6 -0.007194995 0.000133202 -0.006353339 19 8 -0.000648214 -0.000058479 0.011234960 20 1 0.000208024 0.001975053 -0.001139379 21 1 0.000193561 -0.001972454 -0.001134054 22 8 0.002147489 0.002114950 0.002985009 23 8 0.002137480 -0.002149332 0.002947693 ------------------------------------------------------------------- Cartesian Forces: Max 0.041479070 RMS 0.012754664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008378 at pt 19 Maximum DWI gradient std dev = 0.001552730 at pt 17 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 3.18418 # OF POINTS ALONG THE PATH = 80 # 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 -1.235394 -1.294210 -0.012691 2 6 0 -2.392314 -0.663917 0.678420 3 6 0 -2.384978 0.681338 0.676949 4 6 0 -1.220044 1.297640 -0.014875 5 1 0 -1.250584 -2.407747 0.005143 6 1 0 -3.105549 -1.285045 1.230072 7 1 0 -3.091420 1.311797 1.226629 8 1 0 -1.229041 2.411839 -0.004810 9 6 0 -1.030526 0.759504 -1.432905 10 1 0 -1.821857 1.154353 -2.118773 11 1 0 -0.044540 1.135166 -1.819752 12 6 0 -1.036227 -0.762899 -1.430884 13 1 0 -0.051021 -1.147052 -1.811652 14 1 0 -1.826512 -1.153975 -2.120136 15 6 0 1.337343 -1.142954 0.217970 16 6 0 0.054539 -0.768050 0.924325 17 6 0 0.057739 0.771619 0.920223 18 6 0 1.343863 1.137726 0.214080 19 8 0 2.002437 -0.005065 -0.264346 20 1 0 -0.036372 -1.239664 1.926788 21 1 0 -0.028769 1.246926 1.921903 22 8 0 1.826242 -2.217500 -0.093862 23 8 0 1.839081 2.209037 -0.098844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487739 0.000000 3 C 2.387454 1.345276 0.000000 4 C 2.591897 2.388008 1.488463 0.000000 5 H 1.113783 2.190386 3.358663 3.705567 0.000000 6 H 2.245445 1.094908 2.166062 3.431513 2.490343 7 H 3.431037 2.166270 1.094845 2.245792 4.326166 8 H 3.706064 3.358614 2.189891 1.114281 4.819645 9 C 2.505339 2.887609 2.508413 1.528501 3.485382 10 H 3.282527 3.384644 2.890832 2.192965 4.186398 11 H 3.253532 3.871641 3.452119 2.160043 4.163774 12 C 1.527492 2.509568 2.889275 2.506929 2.194003 13 H 2.158855 3.451888 3.870852 3.251390 2.515760 14 H 2.193265 2.896930 3.391746 3.287908 2.533860 15 C 2.587481 3.788381 4.170657 3.542732 2.888315 16 C 1.678919 2.461382 2.848361 2.602640 2.288416 17 C 2.609631 2.849911 2.456461 1.668484 3.557731 18 C 3.552225 4.173792 3.785075 2.579072 4.398316 19 O 3.494106 4.542767 4.539449 3.484776 4.053104 20 H 2.280834 2.727704 3.281508 3.407205 2.555669 21 H 3.414084 3.283887 2.724247 2.274383 4.303886 22 O 3.198854 4.561387 5.170279 4.652130 3.084292 23 O 4.661820 5.173269 4.558333 3.193109 5.556216 6 7 8 9 10 6 H 0.000000 7 H 2.596882 0.000000 8 H 4.325872 2.488974 0.000000 9 C 3.946815 3.409609 2.192960 0.000000 10 H 4.337429 3.581661 2.530127 1.119163 0.000000 11 H 4.952637 4.312205 2.515343 1.123806 1.802397 12 C 3.411073 3.948488 3.485660 1.522415 2.183177 13 H 4.312918 4.951880 4.161504 2.176657 2.920042 14 H 3.588454 4.345211 4.188867 2.183411 2.308333 15 C 4.558928 5.163055 4.390047 3.457100 4.551761 16 C 3.216662 3.783412 3.552824 3.011199 4.059179 17 C 3.785798 3.209810 2.280748 2.592620 3.593726 18 C 5.167138 4.552723 2.879429 2.914332 3.932462 19 O 5.473861 5.468502 4.043666 3.339006 4.405493 20 H 3.147589 4.041471 4.299652 4.033925 5.028502 21 H 4.044265 3.141249 2.551450 3.534945 4.421628 22 O 5.190842 6.195404 5.547384 4.337824 5.364539 23 O 6.198709 5.183798 3.076255 3.480734 4.312185 11 12 13 14 15 11 H 0.000000 12 C 2.176536 0.000000 13 H 2.282241 1.123916 0.000000 14 H 2.916474 1.119178 1.802104 0.000000 15 C 3.354361 2.914961 2.459052 3.934062 0.000000 16 C 3.340958 2.595535 2.764119 3.599448 1.511647 17 C 2.765879 3.013173 3.340100 4.062277 2.407516 18 C 2.462547 3.461662 3.357007 4.555407 2.280692 19 O 2.812388 3.341946 2.813358 4.407358 1.403485 20 H 4.435813 3.535672 3.739615 4.426006 2.194653 21 H 3.743357 4.036775 4.435207 5.033317 3.237464 22 O 4.209381 3.478106 2.760576 4.310393 1.221029 23 O 2.768168 4.344437 4.215393 5.369548 3.404109 16 17 18 19 20 16 C 0.000000 17 C 1.539678 0.000000 18 C 2.408067 1.512212 0.000000 19 O 2.406116 2.405887 1.403062 0.000000 20 H 1.111583 2.251064 3.238888 3.237599 0.000000 21 H 2.249940 1.112099 2.193787 3.236196 2.486606 22 O 2.505303 3.618122 3.403683 2.225978 2.916937 23 O 3.618634 2.505563 1.221012 2.226280 4.417471 21 22 23 21 H 0.000000 22 O 4.416630 0.000000 23 O 2.915123 4.426558 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637564 0.9154042 0.6888466 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9276688565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000230 0.000003 -0.000173 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138736169503 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.68D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.98D-08 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.74D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036774357 0.011944848 0.026516233 2 6 0.000156581 0.000786975 0.000388135 3 6 -0.000026733 -0.000762289 0.000428954 4 6 0.034827361 -0.011393198 0.025464241 5 1 0.001286284 0.000750547 0.001066429 6 1 -0.001736402 -0.000785747 -0.003511865 7 1 -0.001739772 0.000782754 -0.003487122 8 1 0.001206626 -0.000714332 0.001040345 9 6 0.001840008 -0.000032748 0.007712635 10 1 -0.001338738 0.000405449 0.002781544 11 1 -0.000666326 0.000144213 -0.001112454 12 6 0.001816314 0.000160096 0.007709116 13 1 -0.000683052 -0.000129201 -0.001174341 14 1 -0.001395506 -0.000374987 0.002826675 15 6 -0.007500704 -0.000206821 -0.006913234 16 6 -0.030474003 -0.007328179 -0.034656112 17 6 -0.029112571 0.006748907 -0.033797482 18 6 -0.007311487 0.000139583 -0.006794875 19 8 -0.000444889 -0.000074877 0.011493141 20 1 0.000091626 0.001866750 -0.001174991 21 1 0.000089410 -0.001879431 -0.001146857 22 8 0.002181436 0.002076727 0.003193016 23 8 0.002160181 -0.002125040 0.003148866 ------------------------------------------------------------------- Cartesian Forces: Max 0.036774357 RMS 0.011408692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009758 at pt 19 Maximum DWI gradient std dev = 0.001975415 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 = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 3.44958 # OF POINTS ALONG THE PATH = 81 # 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 -1.220423 -1.289410 -0.001781 2 6 0 -2.392162 -0.663602 0.678455 3 6 0 -2.384926 0.681035 0.676997 4 6 0 -1.206002 1.293131 -0.004483 5 1 0 -1.243942 -2.404215 0.010716 6 1 0 -3.114532 -1.289219 1.212016 7 1 0 -3.100452 1.315931 1.208710 8 1 0 -1.222849 2.408535 0.000604 9 6 0 -1.029763 0.759493 -1.429460 10 1 0 -1.828929 1.156301 -2.104461 11 1 0 -0.048042 1.136056 -1.825399 12 6 0 -1.035462 -0.762827 -1.427419 13 1 0 -0.054616 -1.147861 -1.817640 14 1 0 -1.833902 -1.155794 -2.105509 15 6 0 1.334049 -1.143061 0.214823 16 6 0 0.042282 -0.770895 0.909899 17 6 0 0.046121 0.774178 0.906228 18 6 0 1.340662 1.137795 0.211000 19 8 0 2.002349 -0.005093 -0.260526 20 1 0 -0.036072 -1.230393 1.920978 21 1 0 -0.028449 1.237533 1.916288 22 8 0 1.826974 -2.216833 -0.092779 23 8 0 1.839803 2.208351 -0.097777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492424 0.000000 3 C 2.387355 1.344657 0.000000 4 C 2.582583 2.387924 1.492962 0.000000 5 H 1.115122 2.189524 3.356269 3.697571 0.000000 6 H 2.249656 1.094488 2.168057 3.433786 2.487055 7 H 3.433308 2.168271 1.094436 2.249733 4.326813 8 H 3.697947 3.356307 2.189106 1.115543 4.812806 9 C 2.504521 2.885244 2.505949 1.531792 3.482675 10 H 3.282232 3.372521 2.876025 2.194691 4.182518 11 H 3.253144 3.873364 3.453991 2.163627 4.163533 12 C 1.530994 2.507027 2.886928 2.506151 2.192224 13 H 2.162519 3.453855 3.872779 3.251410 2.517103 14 H 2.195423 2.881729 3.379335 3.287218 2.526859 15 C 2.567812 3.785430 4.167938 3.526327 2.877186 16 C 1.641476 2.447773 2.837901 2.579634 2.265091 17 C 2.585926 2.839773 2.443606 1.632948 3.545192 18 C 3.534934 4.171033 3.782299 2.560480 4.389319 19 O 3.478891 4.541701 4.538492 3.470513 4.045709 20 H 2.259021 2.723284 3.273861 3.382944 2.546745 21 H 3.388988 3.276230 2.720022 2.253682 4.286135 22 O 3.186694 4.561626 5.170135 4.639676 3.078367 23 O 4.648498 5.173024 4.558652 3.181708 5.549506 6 7 8 9 10 6 H 0.000000 7 H 2.605191 0.000000 8 H 4.326588 2.485698 0.000000 9 C 3.939654 3.399605 2.191279 0.000000 10 H 4.316522 3.552373 2.523237 1.118816 0.000000 11 H 4.950879 4.307596 2.516677 1.123540 1.802732 12 C 3.400916 3.941395 3.483088 1.522332 2.184268 13 H 4.308350 4.950372 4.161578 2.177061 2.922262 14 H 3.558621 4.324075 4.184918 2.184492 2.312100 15 C 4.561318 5.167132 4.381489 3.451229 4.546490 16 C 3.213317 3.784298 3.540642 2.993989 4.037559 17 C 3.786930 3.207166 2.258663 2.571610 3.567363 18 C 5.171187 4.555288 2.868908 2.907427 3.925303 19 O 5.477210 5.471960 4.036792 3.338369 4.407678 20 H 3.159589 4.047409 4.282297 4.021505 5.011467 21 H 4.050233 3.153414 2.543163 3.524937 4.406217 22 O 5.194366 6.201115 5.541134 4.336609 5.365680 23 O 6.204352 5.187431 3.070764 3.479508 4.311982 11 12 13 14 15 11 H 0.000000 12 C 2.176957 0.000000 13 H 2.283939 1.123647 0.000000 14 H 2.918961 1.118809 1.802440 0.000000 15 C 3.356643 2.907940 2.461568 3.926832 0.000000 16 C 3.335638 2.573841 2.755171 3.572240 1.513374 17 C 2.757102 2.996351 3.335243 4.041020 2.410935 18 C 2.464837 3.455828 3.359524 4.550233 2.280869 19 O 2.820489 3.341272 2.821636 4.409637 1.402695 20 H 4.431204 3.525502 3.739575 4.410256 2.189937 21 H 3.743114 4.024412 4.430915 5.016226 3.227787 22 O 4.214205 3.476915 2.767351 4.310325 1.220894 23 O 2.774610 4.343156 4.220298 5.370714 3.403743 16 17 18 19 20 16 C 0.000000 17 C 1.545083 0.000000 18 C 2.411918 1.513736 0.000000 19 O 2.407947 2.407366 1.402270 0.000000 20 H 1.113354 2.248283 3.229200 3.227302 0.000000 21 H 2.247577 1.113768 2.189159 3.225954 2.467942 22 O 2.506238 3.621548 3.403280 2.225015 2.915343 23 O 3.622485 2.506427 1.220891 2.225364 4.406726 21 22 23 21 H 0.000000 22 O 4.405859 0.000000 23 O 2.913642 4.425206 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2685639 0.9188512 0.6900025 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4381823499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000261 0.000003 -0.000186 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145708960181 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.81D-08 Max=8.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.91D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=1.37D-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 0.029924791 0.009353656 0.022128447 2 6 0.000425284 0.000529296 -0.000159826 3 6 0.000159922 -0.000496232 -0.000144535 4 6 0.027778683 -0.008626894 0.020912847 5 1 0.001219066 0.000600740 0.001037958 6 1 -0.001551259 -0.000707605 -0.003390072 7 1 -0.001569964 0.000695051 -0.003361919 8 1 0.001129027 -0.000551574 0.001004781 9 6 0.001557482 0.000006976 0.007711240 10 1 -0.001288017 0.000312900 0.002663782 11 1 -0.000688937 0.000182017 -0.001010343 12 6 0.001586146 0.000138887 0.007800386 13 1 -0.000709679 -0.000165593 -0.001076116 14 1 -0.001348396 -0.000293699 0.002739940 15 6 -0.007293993 -0.000266460 -0.007232095 16 6 -0.024029552 -0.005303516 -0.029698727 17 6 -0.022605028 0.004625470 -0.028681219 18 6 -0.007064177 0.000164541 -0.007048926 19 8 -0.000096900 -0.000094770 0.011433136 20 1 0.000043839 0.001688171 -0.001112448 21 1 0.000051672 -0.001719718 -0.001064318 22 8 0.002203364 0.001921157 0.003299320 23 8 0.002166626 -0.001992802 0.003248708 ------------------------------------------------------------------- Cartesian Forces: Max 0.029924791 RMS 0.009450933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010720 at pt 19 Maximum DWI gradient std dev = 0.002824147 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 3.71493 # OF POINTS ALONG THE PATH = 82 # 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 -1.206065 -1.285084 0.009032 2 6 0 -2.391870 -0.663342 0.678167 3 6 0 -2.384808 0.680798 0.676708 4 6 0 -1.192831 1.289236 0.005652 5 1 0 -1.236379 -2.401014 0.017319 6 1 0 -3.124531 -1.293823 1.190743 7 1 0 -3.110625 1.320417 1.187619 8 1 0 -1.215907 2.405680 0.006969 9 6 0 -1.029044 0.759512 -1.425256 10 1 0 -1.837313 1.157999 -2.087897 11 1 0 -0.052491 1.137408 -1.831630 12 6 0 -1.034713 -0.762757 -1.423138 13 1 0 -0.059204 -1.149106 -1.824315 14 1 0 -1.842707 -1.157410 -2.088353 15 6 0 1.330180 -1.143235 0.210773 16 6 0 0.031027 -0.773226 0.895146 17 6 0 0.035615 0.776132 0.892044 18 6 0 1.336927 1.137902 0.207071 19 8 0 2.002441 -0.005137 -0.255860 20 1 0 -0.035727 -1.220278 1.914505 21 1 0 -0.028033 1.227142 1.910161 22 8 0 1.827902 -2.216103 -0.091411 23 8 0 1.840712 2.207583 -0.096430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496809 0.000000 3 C 2.387450 1.344160 0.000000 4 C 2.574356 2.387997 1.497104 0.000000 5 H 1.116372 2.188922 3.354287 3.690525 0.000000 6 H 2.253227 1.094090 2.170380 3.436291 2.483528 7 H 3.435848 2.170587 1.094053 2.252987 4.327983 8 H 3.690778 3.354444 2.188629 1.116684 4.806748 9 C 2.503775 2.882047 2.502507 1.534578 3.480364 10 H 3.280891 3.357964 2.858411 2.194431 4.178472 11 H 3.253804 3.874852 3.455424 2.167725 4.164208 12 C 1.534047 2.503446 2.883740 2.505417 2.190770 13 H 2.166781 3.455389 3.874544 3.252599 2.518855 14 H 2.195596 2.863445 3.364290 3.285312 2.519532 15 C 2.548206 3.781853 4.164772 3.510637 2.864726 16 C 1.605488 2.435074 2.828102 2.557886 2.242006 17 C 2.563219 2.830286 2.431852 1.599390 3.532332 18 C 3.518080 4.167774 3.778996 2.542273 4.379707 19 O 3.464526 4.540442 4.537416 3.457392 4.037921 20 H 2.237123 2.718478 3.265642 3.358612 2.536734 21 H 3.363529 3.267946 2.715563 2.233330 4.266904 22 O 3.175191 4.561775 5.170006 4.628353 3.071780 23 O 4.636021 5.172713 4.558928 3.171146 5.542616 6 7 8 9 10 6 H 0.000000 7 H 2.614279 0.000000 8 H 4.327874 2.482275 0.000000 9 C 3.930738 3.387433 2.189990 0.000000 10 H 4.291601 3.518054 2.516211 1.118564 0.000000 11 H 4.948035 4.301341 2.518431 1.123211 1.803244 12 C 3.388473 3.932566 3.480952 1.522281 2.185263 13 H 4.302063 4.947874 4.162699 2.177765 2.924702 14 H 3.523372 4.298748 4.180773 2.185483 2.315415 15 C 4.563712 5.171513 4.372515 3.444267 4.540107 16 C 3.211845 3.786668 3.528335 2.976122 4.014832 17 C 3.789520 3.206624 2.237206 2.550227 3.540302 18 C 5.175472 4.558015 2.857317 2.899223 3.917025 19 O 5.480804 5.475780 4.029749 3.337975 4.410551 20 H 3.173319 4.054441 4.263695 4.007525 4.992108 21 H 4.057232 3.167513 2.534193 3.513645 4.388934 22 O 5.198183 6.207409 5.534919 4.335386 5.366966 23 O 6.210499 5.191491 3.064776 3.478245 4.312243 11 12 13 14 15 11 H 0.000000 12 C 2.177671 0.000000 13 H 2.286535 1.123310 0.000000 14 H 2.921810 1.118533 1.802961 0.000000 15 C 3.359243 2.899508 2.464143 3.918341 0.000000 16 C 3.330586 2.551540 2.746797 3.543973 1.514289 17 C 2.748942 2.978901 3.330786 4.018638 2.413296 18 C 2.467141 3.448879 3.362457 4.543953 2.281150 19 O 2.830407 3.340783 2.831800 4.412588 1.401766 20 H 4.426341 3.513853 3.739571 4.392267 2.185027 21 H 3.742946 4.010484 4.426492 4.996724 3.217351 22 O 4.220222 3.475669 2.775358 4.310682 1.220692 23 O 2.782159 4.341790 4.226420 5.372012 3.403380 16 17 18 19 20 16 C 0.000000 17 C 1.549368 0.000000 18 C 2.414795 1.514423 0.000000 19 O 2.408578 2.407586 1.401340 0.000000 20 H 1.115081 2.244142 3.218777 3.215771 0.000000 21 H 2.243929 1.115357 2.184398 3.214496 2.447437 22 O 2.506780 3.623941 3.402866 2.223933 2.913499 23 O 3.625383 2.506891 1.220708 2.224344 4.394896 21 22 23 21 H 0.000000 22 O 4.393941 0.000000 23 O 2.912022 4.423708 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2737115 0.9223891 0.6910866 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9742710830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000311 0.000002 -0.000206 Rot= 1.000000 0.000000 0.000020 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.151270601709 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.59D-05 Max=6.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.63D-08 Max=8.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.38D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020963230 0.005885855 0.016257371 2 6 0.000469217 0.000276716 -0.000766255 3 6 0.000120100 -0.000233260 -0.000786419 4 6 0.018993771 -0.005120681 0.015135633 5 1 0.001053022 0.000381963 0.000948883 6 1 -0.001312645 -0.000561611 -0.003116040 7 1 -0.001350291 0.000538544 -0.003087795 8 1 0.000957754 -0.000328122 0.000911278 9 6 0.000976765 0.000089567 0.007248748 10 1 -0.001172701 0.000176336 0.002372479 11 1 -0.000692978 0.000209252 -0.000850009 12 6 0.001054469 0.000078520 0.007423835 13 1 -0.000718388 -0.000192158 -0.000915749 14 1 -0.001233132 -0.000168424 0.002477834 15 6 -0.006522785 -0.000351252 -0.007253046 16 6 -0.015759283 -0.002895793 -0.022694453 17 6 -0.014625328 0.002273986 -0.021769762 18 6 -0.006277626 0.000213391 -0.007004802 19 8 0.000512653 -0.000114907 0.010863973 20 1 0.000082380 0.001411635 -0.000934625 21 1 0.000092951 -0.001461019 -0.000877533 22 8 0.002221756 0.001580739 0.003234700 23 8 0.002167088 -0.001689280 0.003181753 ------------------------------------------------------------------- Cartesian Forces: Max 0.022694453 RMS 0.006935294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010663 at pt 19 Maximum DWI gradient std dev = 0.004581507 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 = 0.26518 NET REACTION COORDINATE UP TO THIS POINT = 3.98011 # OF POINTS ALONG THE PATH = 83 # 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 -1.193182 -1.281882 0.019480 2 6 0 -2.391541 -0.663152 0.677208 3 6 0 -2.384787 0.680646 0.675716 4 6 0 -1.181340 1.286609 0.015317 5 1 0 -1.227736 -2.398748 0.025567 6 1 0 -3.136688 -1.298843 1.164031 7 1 0 -3.123204 1.325175 1.161129 8 1 0 -1.208145 2.403892 0.014867 9 6 0 -1.028653 0.759623 -1.419815 10 1 0 -1.847976 1.158946 -2.068089 11 1 0 -0.058699 1.139549 -1.838725 12 6 0 -1.034246 -0.762720 -1.417531 13 1 0 -0.065640 -1.151096 -1.832018 14 1 0 -1.853963 -1.158334 -2.067501 15 6 0 1.325558 -1.143554 0.205120 16 6 0 0.021879 -0.774646 0.880277 17 6 0 0.027165 0.777130 0.877800 18 6 0 1.332489 1.138100 0.201637 19 8 0 2.003092 -0.005211 -0.249723 20 1 0 -0.034354 -1.209001 1.907496 21 1 0 -0.026600 1.215352 1.903644 22 8 0 1.829263 -2.215353 -0.089564 23 8 0 1.842034 2.206749 -0.094612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500499 0.000000 3 C 2.387903 1.343815 0.000000 4 C 2.568522 2.388358 1.500534 0.000000 5 H 1.117418 2.188920 3.353226 3.685664 0.000000 6 H 2.255549 1.093775 2.173058 3.439112 2.479917 7 H 3.438763 2.173236 1.093757 2.255040 4.330116 8 H 3.685806 3.353487 2.188786 1.117604 4.802692 9 C 2.503273 2.877369 2.497315 1.536435 3.479090 10 H 3.277855 3.339484 2.836441 2.191183 4.174359 11 H 3.256271 3.875797 3.455964 2.172423 4.166747 12 C 1.536160 2.498018 2.879053 2.504883 2.190105 13 H 2.171750 3.456026 3.875880 3.255740 2.521452 14 H 2.192575 2.840357 3.344976 3.281510 2.512314 15 C 2.529357 3.777628 4.161228 3.496607 2.850801 16 C 1.573096 2.424513 2.819886 2.538634 2.220310 17 C 2.542732 2.822195 2.422325 1.569692 3.519557 18 C 3.502643 4.164021 3.775203 2.525096 4.369789 19 O 3.452321 4.539260 4.536553 3.446687 4.030268 20 H 2.216484 2.714386 3.257696 3.335265 2.526128 21 H 3.338737 3.259734 2.711966 2.214561 4.246366 22 O 3.165190 4.562066 5.170171 4.619358 3.064659 23 O 4.625591 5.172542 4.559431 3.162204 5.536113 6 7 8 9 10 6 H 0.000000 7 H 2.624054 0.000000 8 H 4.330138 2.478910 0.000000 9 C 3.918845 3.371685 2.189555 0.000000 10 H 4.260059 3.475872 2.509578 1.118485 0.000000 11 H 4.943310 4.292409 2.521030 1.122783 1.804023 12 C 3.372262 3.920782 3.479861 1.522354 2.185905 13 H 4.292956 4.943637 4.165842 2.179026 2.927242 14 H 3.479645 4.266479 4.176457 2.186137 2.317288 15 C 4.566757 5.176877 4.363509 3.435812 4.532141 16 C 3.214318 3.792053 3.516389 2.957705 3.990989 17 C 3.794938 3.210211 2.217431 2.528655 3.512862 18 C 5.180583 4.561669 2.844633 2.889177 3.907359 19 O 5.485392 5.480815 4.023161 3.338497 4.415024 20 H 3.191440 4.064494 4.244151 3.991880 4.970078 21 H 4.067044 3.186275 2.525104 3.501025 4.369812 22 O 5.203091 6.215022 5.529391 4.334481 5.368662 23 O 6.217800 5.196888 3.058504 3.477238 4.313778 11 12 13 14 15 11 H 0.000000 12 C 2.178927 0.000000 13 H 2.290666 1.122869 0.000000 14 H 2.924992 1.118440 1.803775 0.000000 15 C 3.362444 2.889067 2.466864 3.908245 0.000000 16 C 3.326200 2.528925 2.739693 3.515025 1.513773 17 C 2.741939 2.960790 3.327128 3.994930 2.413990 18 C 2.469511 3.440386 3.366146 4.536086 2.281667 19 O 2.843656 3.341110 2.845411 4.417113 1.400628 20 H 4.421589 3.500680 3.740093 4.371974 2.179846 21 H 3.743274 3.994787 4.422304 4.974298 3.205893 22 O 4.228396 3.474669 2.785578 4.312271 1.220373 23 O 2.791708 4.340605 4.234729 5.373684 3.403104 16 17 18 19 20 16 C 0.000000 17 C 1.551786 0.000000 18 C 2.415957 1.513726 0.000000 19 O 2.407101 2.405754 1.400212 0.000000 20 H 1.116694 2.238028 3.207350 3.202169 0.000000 21 H 2.238241 1.116819 2.179431 3.201002 2.424368 22 O 2.506564 3.624679 3.402532 2.222745 2.911023 23 O 3.626581 2.506621 1.220414 2.223233 4.381394 21 22 23 21 H 0.000000 22 O 4.380278 0.000000 23 O 2.909929 4.422123 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792721 0.9258947 0.6919353 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5215290125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000400 -0.000001 -0.000241 Rot= 1.000000 -0.000001 0.000022 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.155140533298 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=6.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.36D-08 Max=8.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010818571 0.001977390 0.009574038 2 6 0.000123631 0.000023397 -0.001424230 3 6 -0.000277951 0.000025108 -0.001488375 4 6 0.009482017 -0.001376019 0.008853592 5 1 0.000749374 0.000119538 0.000771342 6 1 -0.000991409 -0.000305793 -0.002600476 7 1 -0.001047010 0.000275241 -0.002579924 8 1 0.000663353 -0.000075638 0.000737629 9 6 -0.000030579 0.000221928 0.006093091 10 1 -0.000955530 -0.000002845 0.001832951 11 1 -0.000663551 0.000209859 -0.000607332 12 6 0.000068257 -0.000033711 0.006309435 13 1 -0.000693324 -0.000192959 -0.000664243 14 1 -0.001006541 0.000005112 0.001950514 15 6 -0.004869566 -0.000442930 -0.006708735 16 6 -0.006797048 -0.000576534 -0.014014525 17 6 -0.006320545 0.000209263 -0.013483760 18 6 -0.004670733 0.000280490 -0.006422664 19 8 0.001565271 -0.000125687 0.009429476 20 1 0.000217630 0.001003041 -0.000642082 21 1 0.000216689 -0.001057270 -0.000597282 22 8 0.002243886 0.000955750 0.002862540 23 8 0.002175109 -0.001116732 0.002819020 ------------------------------------------------------------------- Cartesian Forces: Max 0.014014525 RMS 0.004191263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008504 at pt 33 Maximum DWI gradient std dev = 0.008537465 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.24461 # OF POINTS ALONG THE PATH = 84 # 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 -1.184124 -1.281306 0.028867 2 6 0 -2.391811 -0.663079 0.674563 3 6 0 -2.385609 0.680631 0.672948 4 6 0 -1.173646 1.286684 0.024013 5 1 0 -1.219001 -2.398794 0.036094 6 1 0 -3.152934 -1.303245 1.129527 7 1 0 -3.140374 1.329089 1.126754 8 1 0 -1.200598 2.404493 0.024972 9 6 0 -1.029768 0.759999 -1.412537 10 1 0 -1.862244 1.157791 -2.045153 11 1 0 -0.068245 1.142941 -1.846382 12 6 0 -1.035242 -0.762813 -1.409967 13 1 0 -0.075575 -1.154254 -1.840490 14 1 0 -1.869053 -1.157147 -2.042935 15 6 0 1.320616 -1.144167 0.196739 16 6 0 0.017219 -0.774609 0.866693 17 6 0 0.022751 0.776796 0.864641 18 6 0 1.327735 1.138492 0.193634 19 8 0 2.005720 -0.005335 -0.241206 20 1 0 -0.029150 -1.197297 1.900674 21 1 0 -0.021624 1.202951 1.897297 22 8 0 1.831702 -2.214921 -0.087004 23 8 0 1.844400 2.206109 -0.092080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502543 0.000000 3 C 2.389059 1.343725 0.000000 4 C 2.568016 2.389293 1.502423 0.000000 5 H 1.118056 2.189939 3.354015 3.685777 0.000000 6 H 2.255692 1.093670 2.175550 3.442017 2.477079 7 H 3.441864 2.175673 1.093666 2.255184 4.333396 8 H 3.685838 3.354244 2.189937 1.118134 4.803335 9 C 2.503676 2.869895 2.488745 1.536806 3.480275 10 H 3.272704 3.315549 2.808855 2.184542 4.170689 11 H 3.261704 3.875026 3.454118 2.177372 4.172750 12 C 1.536634 2.489075 2.871509 2.505173 2.191186 13 H 2.177044 3.454229 3.875620 3.261948 2.525445 14 H 2.185614 2.811081 3.319681 3.275389 2.507313 15 C 2.514102 3.773841 4.158457 3.487150 2.837173 16 C 1.549813 2.419252 2.815821 2.525312 2.203658 17 C 2.528013 2.817708 2.417890 1.548550 3.508961 18 C 3.491705 4.160766 3.772042 2.511501 4.361545 19 O 3.446178 4.539773 4.537620 3.442095 4.025464 20 H 2.201065 2.714941 3.253740 3.316910 2.517141 21 H 3.318729 3.254985 2.712982 2.200763 4.227333 22 O 3.159157 4.563580 5.171795 4.615808 3.058717 23 O 4.620460 5.173535 4.561286 3.157122 5.532268 6 7 8 9 10 6 H 0.000000 7 H 2.632365 0.000000 8 H 4.333472 2.476520 0.000000 9 C 3.902166 3.350600 2.190884 0.000000 10 H 4.219143 3.424026 2.505486 1.118686 0.000000 11 H 4.935095 4.279271 2.525015 1.122226 1.805037 12 C 3.350481 3.904176 3.481124 1.522824 2.185432 13 H 4.279409 4.936043 4.172565 2.181282 2.929099 14 H 3.425523 4.224281 4.172332 2.185692 2.314949 15 C 4.572532 5.184819 4.356490 3.426357 4.522796 16 C 3.224656 3.803100 3.506888 2.940424 3.968047 17 C 3.805484 3.221659 2.202504 2.508708 3.487873 18 C 5.187906 4.568483 2.832608 2.877648 3.897242 19 O 5.493195 5.489470 4.019775 3.342444 4.423599 20 H 3.219305 4.081824 4.226516 3.976130 4.947345 21 H 4.083575 3.215003 2.517793 3.488203 4.351187 22 O 5.211305 6.225331 5.526877 4.335343 5.371663 23 O 6.227458 5.206024 3.053697 3.477884 4.318874 11 12 13 14 15 11 H 0.000000 12 C 2.181155 0.000000 13 H 2.297213 1.122290 0.000000 14 H 2.927789 1.118655 1.804870 0.000000 15 C 3.366622 2.876978 2.469768 3.897473 0.000000 16 C 3.323414 2.508185 2.735248 3.488595 1.511375 17 C 2.737150 2.943397 3.325110 3.971531 2.412601 18 C 2.471931 3.430766 3.370997 4.526771 2.282672 19 O 2.862946 3.344730 2.865224 4.425693 1.399322 20 H 4.417994 3.487312 3.741700 4.351886 2.174415 21 H 3.744450 3.978648 4.419318 4.950604 3.194130 22 O 4.240336 3.475372 2.799542 4.317423 1.219932 23 O 2.804659 4.340928 4.246796 5.376529 3.403251 16 17 18 19 20 16 C 0.000000 17 C 1.551417 0.000000 18 C 2.414626 1.511310 0.000000 19 O 2.402781 2.401415 1.398960 0.000000 20 H 1.118004 2.230045 3.195471 3.185768 0.000000 21 H 2.230336 1.118014 2.174257 3.184851 2.400261 22 O 2.505271 3.623300 3.402664 2.221785 2.906749 23 O 3.625261 2.505326 1.219992 2.222329 4.366283 21 22 23 21 H 0.000000 22 O 4.365102 0.000000 23 O 2.906199 4.421051 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2849198 0.9285958 0.6919596 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.9797884265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000557 -0.000003 -0.000294 Rot= 1.000000 0.000000 0.000021 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157376563539 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=6.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.86D-08 Max=7.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.32D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.16D-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 0.002692916 -0.000808802 0.004191574 2 6 -0.000785093 -0.000187124 -0.001932880 3 6 -0.001141627 0.000218546 -0.002040209 4 6 0.002127461 0.001111199 0.003942469 5 1 0.000324971 -0.000070562 0.000496710 6 1 -0.000560679 0.000052596 -0.001763722 7 1 -0.000618638 -0.000081219 -0.001764380 8 1 0.000270077 0.000093191 0.000479644 9 6 -0.001417079 0.000338872 0.004047053 10 1 -0.000616669 -0.000145548 0.001045670 11 1 -0.000568203 0.000148364 -0.000284885 12 6 -0.001356989 -0.000148799 0.004206511 13 1 -0.000598787 -0.000131992 -0.000319211 14 1 -0.000642919 0.000155479 0.001134650 15 6 -0.002128898 -0.000459719 -0.005086905 16 6 -0.000481325 0.000496007 -0.005814672 17 6 -0.000603840 -0.000545957 -0.005742974 18 6 -0.002067547 0.000306346 -0.004849938 19 8 0.003057282 -0.000105763 0.006716076 20 1 0.000374127 0.000482714 -0.000315583 21 1 0.000350153 -0.000511375 -0.000302863 22 8 0.002226133 0.000085741 0.001985463 23 8 0.002165175 -0.000292195 0.001972403 ------------------------------------------------------------------- Cartesian Forces: Max 0.006716076 RMS 0.002105504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003671 at pt 33 Maximum DWI gradient std dev = 0.016489043 at pt 49 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 = 0.26198 NET REACTION COORDINATE UP TO THIS POINT = 4.50659 # OF POINTS ALONG THE PATH = 85 # 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 -1.181461 -1.283879 0.036573 2 6 0 -2.394831 -0.663145 0.669020 3 6 0 -2.389397 0.680714 0.667076 4 6 0 -1.171995 1.289785 0.031300 5 1 0 -1.214387 -2.401526 0.047441 6 1 0 -3.172661 -1.304227 1.093302 7 1 0 -3.161586 1.329445 1.090063 8 1 0 -1.197186 2.407703 0.036076 9 6 0 -1.035218 0.760780 -1.404565 10 1 0 -1.879053 1.154387 -2.025124 11 1 0 -0.081697 1.146528 -1.851858 12 6 0 -1.040617 -0.763087 -1.401690 13 1 0 -0.089544 -1.157454 -1.846764 14 1 0 -1.886700 -1.153385 -2.021266 15 6 0 1.318528 -1.145002 0.186777 16 6 0 0.018182 -0.773805 0.857427 17 6 0 0.023300 0.776018 0.855352 18 6 0 1.325633 1.138999 0.184095 19 8 0 2.013332 -0.005496 -0.231032 20 1 0 -0.017399 -1.189470 1.895475 21 1 0 -0.010744 1.194851 1.892151 22 8 0 1.836214 -2.215561 -0.084289 23 8 0 1.848824 2.206328 -0.089348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502520 0.000000 3 C 2.390872 1.343872 0.000000 4 C 2.573687 2.390806 1.502414 0.000000 5 H 1.118185 2.191295 3.356307 3.691590 0.000000 6 H 2.254321 1.093627 2.176042 3.443750 2.476434 7 H 3.443864 2.176145 1.093638 2.254113 4.335757 8 H 3.691615 3.356350 2.191351 1.118212 4.809273 9 C 2.505772 2.859347 2.476269 1.536315 3.484336 10 H 3.268389 3.290571 2.780784 2.178794 4.169151 11 H 3.268414 3.870444 3.447825 2.180724 4.180791 12 C 1.536119 2.476232 2.860693 2.506991 2.194234 13 H 2.180648 3.447877 3.871379 3.269221 2.530020 14 H 2.179241 2.781397 3.292994 3.270002 2.507870 15 C 2.508345 3.775418 4.160846 3.486412 2.830888 16 C 1.540494 2.422886 2.819272 2.521391 2.196538 17 C 2.522900 2.820154 2.421908 1.540048 3.504480 18 C 3.489645 4.162299 3.774221 2.506836 4.359552 19 O 3.451460 4.546922 4.545493 3.448606 4.029476 20 H 2.195329 2.726425 3.260817 3.309826 2.513382 21 H 3.310265 3.260686 2.724543 2.195514 4.217303 22 O 3.160538 4.569378 5.177717 4.620621 3.059102 23 O 4.623855 5.178573 4.567516 3.159107 5.534826 6 7 8 9 10 6 H 0.000000 7 H 2.633697 0.000000 8 H 4.335741 2.476368 0.000000 9 C 3.882300 3.326859 2.194091 0.000000 10 H 4.176455 3.373414 2.506849 1.118963 0.000000 11 H 4.922827 4.263107 2.529659 1.121640 1.805705 12 C 3.326173 3.884074 3.485053 1.523879 2.183655 13 H 4.262762 4.924130 4.181184 2.183909 2.928953 14 H 3.372978 4.179731 4.170064 2.183889 2.307788 15 C 4.584530 5.197137 4.355828 3.421184 4.517104 16 C 3.243218 3.819516 3.503388 2.929370 3.953040 17 C 3.820760 3.241121 2.196177 2.495580 3.472643 18 C 5.199102 4.581723 2.827743 2.870628 3.892415 19 O 5.507729 5.505192 4.025208 3.355297 4.440130 20 H 3.257657 4.108471 4.217691 3.966068 4.932597 21 H 4.108682 3.254115 2.514690 3.479411 4.340191 22 O 5.225522 6.238924 5.530874 4.341296 5.378345 23 O 6.240030 5.221508 3.055235 3.483835 4.330228 11 12 13 14 15 11 H 0.000000 12 C 2.183760 0.000000 13 H 2.304001 1.121675 0.000000 14 H 2.928538 1.118957 1.805613 0.000000 15 C 3.371613 2.869609 2.473482 3.892174 0.000000 16 C 3.322331 2.494951 2.733394 3.472684 1.509456 17 C 2.734464 2.931724 3.324527 3.955456 2.411416 18 C 2.475023 3.425169 3.376509 4.520811 2.284014 19 O 2.888492 3.357229 2.891312 4.442166 1.398496 20 H 4.416280 3.478516 3.743071 4.340098 2.169407 21 H 3.744993 3.967815 4.418035 4.934396 3.185934 22 O 4.255153 3.481578 2.816816 4.328994 1.219661 23 O 2.820732 4.346095 4.261550 5.382762 3.404243 16 17 18 19 20 16 C 0.000000 17 C 1.549833 0.000000 18 C 2.412804 1.509441 0.000000 19 O 2.399097 2.398171 1.398260 0.000000 20 H 1.118743 2.224108 3.186586 3.169810 0.000000 21 H 2.224207 1.118719 2.169442 3.169483 2.384333 22 O 2.504143 3.622034 3.403792 2.222002 2.899692 23 O 3.623372 2.504153 1.219709 2.222454 4.353592 21 22 23 21 H 0.000000 22 O 4.352986 0.000000 23 O 2.899555 4.421910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2892757 0.9282875 0.6900463 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0854691759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000719 0.000004 -0.000306 Rot= 1.000000 0.000000 0.000005 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158533568835 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.05D-08 Max=6.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.24D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065528 -0.000822084 0.001900128 2 6 -0.001576527 -0.000202828 -0.001656628 3 6 -0.001790220 0.000198434 -0.001779387 4 6 -0.000290730 0.000938550 0.001816188 5 1 0.000037578 -0.000057157 0.000246787 6 1 -0.000210147 0.000198209 -0.000883779 7 1 -0.000241502 -0.000221914 -0.000907708 8 1 0.000012625 0.000066338 0.000244935 9 6 -0.002228208 0.000272125 0.001888637 10 1 -0.000333692 -0.000090075 0.000412065 11 1 -0.000390723 0.000042605 -0.000062167 12 6 -0.002221845 -0.000113568 0.001951991 13 1 -0.000411706 -0.000028075 -0.000073680 14 1 -0.000339948 0.000107278 0.000450269 15 6 0.000280228 -0.000259016 -0.002520913 16 6 0.000733605 0.000177305 -0.001885036 17 6 0.000578336 -0.000136041 -0.001935121 18 6 0.000234777 0.000157574 -0.002431162 19 8 0.003676718 -0.000058316 0.003767118 20 1 0.000311445 0.000125305 -0.000141287 21 1 0.000287417 -0.000122848 -0.000143758 22 8 0.001983982 -0.000280581 0.000861764 23 8 0.001964064 0.000108782 0.000880743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767118 RMS 0.001195155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 17 Maximum DWI gradient std dev = 0.025995996 at pt 36 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 = 0.26001 NET REACTION COORDINATE UP TO THIS POINT = 4.76660 # OF POINTS ALONG THE PATH = 86 # 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 -1.182799 -1.285858 0.042571 2 6 0 -2.401308 -0.663262 0.662829 3 6 0 -2.396572 0.680695 0.660349 4 6 0 -1.174074 1.292120 0.037020 5 1 0 -1.214637 -2.403461 0.056756 6 1 0 -3.190681 -1.303531 1.065980 7 1 0 -3.181113 1.328131 1.061527 8 1 0 -1.198428 2.409980 0.045449 9 6 0 -1.045749 0.761604 -1.398894 10 1 0 -1.896404 1.152758 -2.011781 11 1 0 -0.097190 1.148138 -1.854977 12 6 0 -1.051155 -0.763252 -1.395798 13 1 0 -0.105462 -1.158511 -1.850380 14 1 0 -1.904641 -1.151052 -2.006878 15 6 0 1.321515 -1.145491 0.179993 16 6 0 0.020995 -0.773387 0.851034 17 6 0 0.025631 0.775756 0.848758 18 6 0 1.328408 1.139169 0.177452 19 8 0 2.025673 -0.005643 -0.220702 20 1 0 -0.005340 -1.186205 1.890952 21 1 0 0.000466 1.191860 1.887371 22 8 0 1.842856 -2.216396 -0.082670 23 8 0 1.855468 2.206693 -0.087650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502368 0.000000 3 C 2.392117 1.343968 0.000000 4 C 2.577998 2.391915 1.502292 0.000000 5 H 1.118146 2.191758 3.357576 3.695856 0.000000 6 H 2.253723 1.093428 2.175384 3.444251 2.476515 7 H 3.444483 2.175477 1.093444 2.253690 4.336055 8 H 3.695872 3.357513 2.191821 1.118157 4.813481 9 C 2.507729 2.849296 2.464093 1.536152 3.487847 10 H 3.267483 3.272063 2.759219 2.176871 4.170173 11 H 3.271632 3.863868 3.439844 2.181757 4.185364 12 C 1.536019 2.463911 2.850066 2.508512 2.197026 13 H 2.181774 3.439826 3.864664 3.272583 2.533246 14 H 2.177033 2.758977 3.272827 3.268078 2.510621 15 C 2.512007 3.784850 4.170116 3.491468 2.833681 16 C 1.537972 2.432098 2.827605 2.521335 2.194267 17 C 2.522001 2.827609 2.431378 1.537804 3.503277 18 C 3.493581 4.170747 3.784028 2.511082 4.362554 19 O 3.464470 4.561935 4.561092 3.462511 4.040559 20 H 2.193822 2.742703 3.273789 3.308338 2.511651 21 H 3.307943 3.272537 2.740924 2.193945 4.213545 22 O 3.167992 4.580493 5.188252 4.628809 3.066382 23 O 4.630976 5.188449 4.579084 3.167035 5.540751 6 7 8 9 10 6 H 0.000000 7 H 2.631683 0.000000 8 H 4.335979 2.476661 0.000000 9 C 3.865375 3.306721 2.196948 0.000000 10 H 4.145011 3.335634 2.509974 1.119038 0.000000 11 H 4.910434 4.248408 2.533098 1.121242 1.806040 12 C 3.306029 3.866400 3.488307 1.524869 2.182882 13 H 4.247912 4.911437 4.186033 2.185136 2.928394 14 H 3.334607 4.146184 4.170339 2.183024 2.303830 15 C 4.601072 5.212443 4.359999 3.425468 4.521153 16 C 3.262226 3.835907 3.502826 2.925118 3.947425 17 C 3.836050 3.260919 2.194154 2.489979 3.466847 18 C 5.213294 4.599247 2.831481 2.874725 3.897735 19 O 5.527242 5.525729 4.037437 3.377933 4.464587 20 H 3.292529 4.134655 4.214486 3.962260 4.927291 21 H 4.133410 3.289838 2.512735 3.475518 4.336246 22 O 5.243015 6.254048 5.537976 4.352582 5.390244 23 O 6.254290 5.240193 3.063547 3.496384 4.346217 11 12 13 14 15 11 H 0.000000 12 C 2.185019 0.000000 13 H 2.306669 1.121253 0.000000 14 H 2.928520 1.119038 1.805988 0.000000 15 C 3.378544 2.873811 2.481703 3.897502 0.000000 16 C 3.320952 2.489551 2.731656 3.466751 1.510003 17 C 2.732020 2.926781 3.323239 3.948822 2.412002 18 C 2.482575 3.428796 3.383404 4.524270 2.284671 19 O 2.916952 3.379599 2.920050 4.466514 1.398444 20 H 4.414701 3.474960 3.742774 4.336088 2.165544 21 H 3.743877 3.963278 4.416588 4.927864 3.181748 22 O 4.269068 3.494457 2.835465 4.345258 1.219683 23 O 2.838460 4.356637 4.275168 5.394099 3.404978 16 17 18 19 20 16 C 0.000000 17 C 1.549152 0.000000 18 C 2.412656 1.509950 0.000000 19 O 2.399329 2.398853 1.398320 0.000000 20 H 1.119171 2.221806 3.181561 3.158769 0.000000 21 H 2.221849 1.119148 2.165647 3.159026 2.378075 22 O 2.504646 3.622546 3.404723 2.222589 2.893493 23 O 3.623161 2.504545 1.219704 2.222860 4.346174 21 22 23 21 H 0.000000 22 O 4.346455 0.000000 23 O 2.893375 4.423110 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924080 0.9243396 0.6865258 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8390607124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000820 0.000013 -0.000260 Rot= 1.000000 0.000001 -0.000025 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159169995439 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.35D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.14D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399235 -0.000148403 0.000740316 2 6 -0.001234367 -0.000104426 -0.000738540 3 6 -0.001335151 0.000080606 -0.000824637 4 6 -0.000498618 0.000193207 0.000709445 5 1 -0.000022196 -0.000004117 0.000101403 6 1 -0.000083923 0.000092409 -0.000355238 7 1 -0.000092096 -0.000111261 -0.000378676 8 1 -0.000033914 0.000007155 0.000104048 9 6 -0.001945557 0.000129388 0.000580384 10 1 -0.000214677 -0.000013626 0.000157993 11 1 -0.000242037 0.000003146 -0.000037067 12 6 -0.001948004 -0.000027332 0.000606913 13 1 -0.000250784 0.000006369 -0.000040124 14 1 -0.000216008 0.000025135 0.000171710 15 6 0.000819981 -0.000040768 -0.000738208 16 6 0.000439881 0.000048690 -0.000964238 17 6 0.000378180 -0.000025458 -0.000999781 18 6 0.000787057 -0.000002029 -0.000742838 19 8 0.002710573 -0.000027291 0.002349131 20 1 0.000130175 0.000038418 -0.000085065 21 1 0.000122040 -0.000032715 -0.000087191 22 8 0.001557212 -0.000018788 0.000226129 23 8 0.001571471 -0.000068309 0.000244130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710573 RMS 0.000737767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 35 Maximum DWI gradient std dev = 0.024110959 at pt 35 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 = 0.26194 NET REACTION COORDINATE UP TO THIS POINT = 5.02854 # OF POINTS ALONG THE PATH = 87 # 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 -1.185796 -1.286165 0.045317 2 6 0 -2.407667 -0.663412 0.659742 3 6 0 -2.403421 0.680567 0.656774 4 6 0 -1.177591 1.292633 0.039626 5 1 0 -1.217021 -2.403739 0.061785 6 1 0 -3.202824 -1.303702 1.050890 7 1 0 -3.194385 1.327674 1.045219 8 1 0 -1.201625 2.410454 0.050732 9 6 0 -1.059656 0.762180 -1.397093 10 1 0 -1.915646 1.152794 -2.002911 11 1 0 -0.114794 1.148729 -1.860227 12 6 0 -1.065056 -0.763202 -1.393855 13 1 0 -0.123273 -1.158487 -1.855888 14 1 0 -1.924183 -1.150397 -1.997427 15 6 0 1.326783 -1.145686 0.177311 16 6 0 0.023070 -0.773153 0.844201 17 6 0 0.027423 0.775672 0.841711 18 6 0 1.333518 1.139164 0.174646 19 8 0 2.039504 -0.005761 -0.207990 20 1 0 0.001370 -1.183998 1.885447 21 1 0 0.006830 1.190033 1.881572 22 8 0 1.851255 -2.216005 -0.081917 23 8 0 1.864013 2.205964 -0.086846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502767 0.000000 3 C 2.392599 1.343990 0.000000 4 C 2.578817 2.392434 1.502716 0.000000 5 H 1.118131 2.191786 3.357752 3.696648 0.000000 6 H 2.253861 1.093271 2.175246 3.444587 2.476252 7 H 3.444763 2.175303 1.093279 2.253864 4.335960 8 H 3.696657 3.357691 2.191828 1.118135 4.814230 9 C 2.508421 2.842537 2.455756 1.536051 3.489431 10 H 3.267482 3.260431 2.744968 2.176290 4.171327 11 H 3.272133 3.858934 3.433990 2.181671 4.186772 12 C 1.535996 2.455570 2.842670 2.508782 2.198487 13 H 2.181705 3.433941 3.859361 3.273003 2.534641 14 H 2.176339 2.744350 3.259890 3.267320 2.512230 15 C 2.519962 3.796241 4.180851 3.498035 2.840243 16 C 1.537125 2.440195 2.834835 2.521190 2.192899 17 C 2.521372 2.834386 2.439724 1.537091 3.502225 18 C 3.499413 4.181036 3.795718 2.519415 4.366937 19 O 3.479391 4.578515 4.578040 3.478052 4.053151 20 H 2.192232 2.752603 3.281655 3.306162 2.509578 21 H 3.305411 3.279927 2.751181 2.192292 4.210062 22 O 3.178753 4.593367 5.199814 4.636725 3.077371 23 O 4.638293 5.199804 4.592472 3.178289 5.546550 6 7 8 9 10 6 H 0.000000 7 H 2.631396 0.000000 8 H 4.335905 2.476390 0.000000 9 C 3.854044 3.292679 2.198446 0.000000 10 H 4.125154 3.310113 2.511769 1.119067 0.000000 11 H 4.901525 4.237631 2.534743 1.121017 1.806500 12 C 3.292259 3.854204 3.489639 1.525395 2.183000 13 H 4.237226 4.901953 4.187527 2.185467 2.928520 14 H 3.309178 4.124553 4.170936 2.183062 2.303213 15 C 4.615783 5.226063 4.365204 3.437120 4.533180 16 C 3.275759 3.847843 3.502117 2.924542 3.946382 17 C 3.847343 3.275083 2.192879 2.488809 3.465489 18 C 5.226260 4.614687 2.838747 2.887865 3.911394 19 O 5.545398 5.544563 4.050920 3.407125 4.495242 20 H 3.313257 4.150582 4.211112 3.960866 4.924924 21 H 4.148569 3.311526 2.510332 3.474205 4.334341 22 O 5.259208 6.267901 5.544529 4.367228 5.406345 23 O 6.267778 5.257409 3.075530 3.514129 4.366497 11 12 13 14 15 11 H 0.000000 12 C 2.185402 0.000000 13 H 2.307236 1.121017 0.000000 14 H 2.928941 1.119070 1.806482 0.000000 15 C 3.390287 2.887170 2.497344 3.911303 0.000000 16 C 3.320628 2.488576 2.731370 3.465394 1.511024 17 C 2.731276 2.925646 3.322759 3.947052 2.412755 18 C 2.497681 3.439818 3.394777 4.535704 2.284862 19 O 2.950210 3.408561 2.953295 4.497010 1.398520 20 H 4.414203 3.473926 3.743498 4.334235 2.162388 21 H 3.744004 3.961375 4.416003 4.924739 3.178422 22 O 4.283594 3.512363 2.857286 4.365620 1.219775 23 O 2.859774 4.370774 4.289329 5.409798 3.404696 16 17 18 19 20 16 C 0.000000 17 C 1.548833 0.000000 18 C 2.412993 1.510955 0.000000 19 O 2.400418 2.400205 1.398457 0.000000 20 H 1.119580 2.220444 3.177821 3.150352 0.000000 21 H 2.220473 1.119567 2.162472 3.150867 2.374040 22 O 2.506348 3.623477 3.404561 2.221826 2.890958 23 O 3.623680 2.506195 1.219781 2.221981 4.341800 21 22 23 21 H 0.000000 22 O 4.342613 0.000000 23 O 2.890660 4.421990 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949429 0.9185322 0.6827056 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4574013322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000915 0.000013 -0.000265 Rot= 1.000000 0.000000 -0.000072 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159534144929 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.87D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.05D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=1.16D-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 -0.000309348 0.000004980 0.000034160 2 6 -0.000465377 -0.000038881 -0.000040360 3 6 -0.000501203 0.000016094 -0.000069076 4 6 -0.000346883 0.000008020 0.000030918 5 1 -0.000022517 0.000004514 0.000015553 6 1 -0.000017484 0.000024010 -0.000075200 7 1 -0.000018355 -0.000033756 -0.000084688 8 1 -0.000027738 -0.000004021 0.000018030 9 6 -0.001316147 0.000049594 -0.000041318 10 1 -0.000130816 -0.000003601 0.000062659 11 1 -0.000157728 -0.000001728 -0.000050963 12 6 -0.001312072 -0.000003872 -0.000034292 13 1 -0.000160369 0.000006831 -0.000051644 14 1 -0.000129406 0.000008598 0.000066890 15 6 0.000531765 0.000016139 -0.000127406 16 6 0.000123435 0.000014907 -0.000672855 17 6 0.000108962 -0.000001648 -0.000689747 18 6 0.000526073 -0.000026199 -0.000144018 19 8 0.001494783 -0.000009944 0.001776787 20 1 0.000027201 0.000016950 -0.000053113 21 1 0.000026164 -0.000013844 -0.000054724 22 8 0.001026905 0.000129679 0.000092042 23 8 0.001050154 -0.000162822 0.000092366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776787 RMS 0.000441321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 71 Maximum DWI gradient std dev = 0.017613408 at pt 35 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 = 0.26174 NET REACTION COORDINATE UP TO THIS POINT = 5.29029 # OF POINTS ALONG THE PATH = 88 # 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 -1.189257 -1.286109 0.043814 2 6 0 -2.410396 -0.663573 0.661264 3 6 0 -2.406391 0.680423 0.658130 4 6 0 -1.181371 1.292662 0.038142 5 1 0 -1.220209 -2.403679 0.061093 6 1 0 -3.205918 -1.304138 1.050969 7 1 0 -3.198039 1.327568 1.044838 8 1 0 -1.205423 2.410470 0.050326 9 6 0 -1.074681 0.762467 -1.399299 10 1 0 -1.935675 1.153023 -1.998081 11 1 0 -0.133334 1.149052 -1.869193 12 6 0 -1.079981 -0.763058 -1.396032 13 1 0 -0.141734 -1.158240 -1.864963 14 1 0 -1.944156 -1.150208 -1.992446 15 6 0 1.331612 -1.145910 0.176966 16 6 0 0.023520 -0.773134 0.835970 17 6 0 0.027782 0.775806 0.833333 18 6 0 1.338313 1.139320 0.174125 19 8 0 2.052522 -0.005837 -0.192223 20 1 0 0.002466 -1.181964 1.878498 21 1 0 0.007929 1.188334 1.874420 22 8 0 1.859595 -2.214941 -0.080777 23 8 0 1.872584 2.204699 -0.085777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503322 0.000000 3 C 2.392917 1.344006 0.000000 4 C 2.578790 2.392831 1.503295 0.000000 5 H 1.118131 2.191967 3.357852 3.696616 0.000000 6 H 2.254242 1.093182 2.175327 3.444993 2.476264 7 H 3.445078 2.175351 1.093181 2.254241 4.336100 8 H 3.696620 3.357818 2.191987 1.118133 4.814183 9 C 2.508459 2.839656 2.452182 1.535814 3.489757 10 H 3.267391 3.255380 2.738682 2.175932 4.171597 11 H 3.271786 3.856661 3.431291 2.181039 4.186789 12 C 1.535799 2.452013 2.839468 2.508609 2.198752 13 H 2.181075 3.431231 3.856858 3.272549 2.534545 14 H 2.175936 2.737950 3.254293 3.266916 2.512431 15 C 2.528273 3.803921 4.188040 3.504423 2.847314 16 C 1.536712 2.442637 2.837063 2.521072 2.192253 17 C 2.521115 2.836571 2.442333 1.536723 3.501851 18 C 3.505467 4.188144 3.803637 2.528006 4.371687 19 O 3.493414 4.591154 4.590856 3.492453 4.065044 20 H 2.190232 2.751780 3.280302 3.303355 2.508084 21 H 3.302611 3.278659 2.750686 2.190258 4.207022 22 O 3.189632 4.603281 5.208432 4.643802 3.088842 23 O 4.645149 5.208548 4.602873 3.189641 5.551944 6 7 8 9 10 6 H 0.000000 7 H 2.631724 0.000000 8 H 4.336078 2.476337 0.000000 9 C 3.849265 3.286608 2.198730 0.000000 10 H 4.116778 3.298997 2.512053 1.119101 0.000000 11 H 4.897577 4.232713 2.534778 1.120885 1.806948 12 C 3.286364 3.848990 3.489837 1.525538 2.183127 13 H 4.232396 4.897671 4.187536 2.185486 2.928803 14 H 3.298199 4.115420 4.170979 2.183148 2.303254 15 C 4.623645 5.233452 4.370402 3.452065 4.548745 16 C 3.279857 3.851625 3.501838 2.925840 3.947198 17 C 3.851019 3.279496 2.192264 2.490030 3.466174 18 C 5.233486 4.622993 2.846356 2.905205 3.929080 19 O 5.557185 5.556678 4.063444 3.439000 4.528774 20 H 3.315639 4.151623 4.207944 3.960431 4.923051 21 H 4.149614 3.314486 2.508617 3.474282 4.333025 22 O 5.269709 6.276627 5.550311 4.383314 5.424327 23 O 6.276568 5.268668 3.087879 3.534366 4.389279 11 12 13 14 15 11 H 0.000000 12 C 2.185449 0.000000 13 H 2.307312 1.120881 0.000000 14 H 2.929311 1.119104 1.806942 0.000000 15 C 3.405831 2.904596 2.518010 3.928997 0.000000 16 C 3.322245 2.489909 2.733250 3.466103 1.511407 17 C 2.732932 2.926655 3.324166 3.947543 2.413252 18 C 2.518132 3.454357 3.409868 4.550886 2.285241 19 O 2.987300 3.440220 2.990126 4.530323 1.398492 20 H 4.415571 3.474150 3.746313 4.332962 2.159430 21 H 3.746483 3.960724 4.417216 4.922607 3.175245 22 O 4.299611 3.532559 2.881884 4.388241 1.219847 23 O 2.884210 4.386569 4.304921 5.427549 3.404154 16 17 18 19 20 16 C 0.000000 17 C 1.548948 0.000000 18 C 2.413338 1.511354 0.000000 19 O 2.400578 2.400480 1.398459 0.000000 20 H 1.120022 2.219431 3.174545 3.142274 0.000000 21 H 2.219454 1.120015 2.159474 3.142836 2.370308 22 O 2.508068 3.624322 3.404082 2.220312 2.890455 23 O 3.624382 2.507946 1.219847 2.220400 4.338802 21 22 23 21 H 0.000000 22 O 4.339787 0.000000 23 O 2.890036 4.419662 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962387 0.9128650 0.6795022 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0744668587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000877 0.000009 -0.000270 Rot= 1.000000 -0.000002 -0.000132 -0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159746073433 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.58D-09 Max=8.18D-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 -0.000181969 0.000007194 -0.000183106 2 6 -0.000042826 -0.000008007 0.000171262 3 6 -0.000050795 -0.000006487 0.000170926 4 6 -0.000194632 -0.000004283 -0.000178113 5 1 -0.000014196 0.000001865 -0.000013765 6 1 0.000003578 -0.000001677 0.000026406 7 1 0.000002339 -0.000000582 0.000025948 8 1 -0.000016322 -0.000001732 -0.000012303 9 6 -0.000786845 0.000020054 -0.000187536 10 1 -0.000068624 -0.000004574 0.000027661 11 1 -0.000102382 -0.000003212 -0.000045668 12 6 -0.000778776 -0.000002496 -0.000188592 13 1 -0.000102010 0.000005950 -0.000045758 14 1 -0.000066995 0.000005850 0.000027857 15 6 0.000296714 0.000032860 -0.000008224 16 6 0.000015096 0.000008294 -0.000473880 17 6 0.000013803 -0.000001245 -0.000479525 18 6 0.000298827 -0.000033733 -0.000017684 19 8 0.000730902 -0.000002645 0.001224158 20 1 -0.000002043 0.000008303 -0.000035095 21 1 -0.000001667 -0.000006921 -0.000035614 22 8 0.000517060 0.000077968 0.000119983 23 8 0.000531767 -0.000090744 0.000110662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224158 RMS 0.000263634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.016184216 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26268 NET REACTION COORDINATE UP TO THIS POINT = 5.55297 # OF POINTS ALONG THE PATH = 89 # 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 -1.192452 -1.286104 0.039840 2 6 0 -2.410185 -0.663711 0.665410 3 6 0 -2.406271 0.680314 0.662353 4 6 0 -1.184759 1.292700 0.034303 5 1 0 -1.223275 -2.403683 0.057041 6 1 0 -3.203121 -1.304494 1.059968 7 1 0 -3.195446 1.327511 1.053970 8 1 0 -1.208908 2.410508 0.046592 9 6 0 -1.089481 0.762615 -1.403635 10 1 0 -1.955336 1.153164 -1.995449 11 1 0 -0.151717 1.149324 -1.880330 12 6 0 -1.094581 -0.762868 -1.400424 13 1 0 -0.159771 -1.157883 -1.876100 14 1 0 -1.963449 -1.150120 -1.989985 15 6 0 1.335829 -1.146135 0.177398 16 6 0 0.023227 -0.773181 0.826962 17 6 0 0.027488 0.775962 0.824249 18 6 0 1.342540 1.139511 0.174387 19 8 0 2.064501 -0.005895 -0.175714 20 1 0 0.000955 -1.180060 1.870720 21 1 0 0.006568 1.186646 1.866541 22 8 0 1.866448 -2.214309 -0.078622 23 8 0 1.879609 2.203924 -0.083839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503857 0.000000 3 C 2.393257 1.344034 0.000000 4 C 2.578821 2.393221 1.503847 0.000000 5 H 1.118136 2.192344 3.358113 3.696654 0.000000 6 H 2.254726 1.093173 2.175438 3.445459 2.476665 7 H 3.445494 2.175449 1.093172 2.254728 4.336489 8 H 3.696655 3.358098 2.192353 1.118137 4.814224 9 C 2.508280 2.838945 2.451329 1.535491 3.489544 10 H 3.267174 3.253935 2.736940 2.175581 4.171305 11 H 3.271313 3.855977 3.430484 2.180264 4.186347 12 C 1.535485 2.451187 2.838725 2.508372 2.198417 13 H 2.180298 3.430429 3.856096 3.271941 2.533790 14 H 2.175574 2.736291 3.252919 3.266722 2.511890 15 C 2.535886 3.808347 4.192184 3.510235 2.853932 16 C 1.536400 2.441225 2.835879 2.520993 2.192050 17 C 2.521044 2.835513 2.441012 1.536416 3.501879 18 C 3.511110 4.192333 3.808222 2.535809 4.376232 19 O 3.506157 4.600329 4.600114 3.505445 4.075909 20 H 2.188055 2.744628 3.273512 3.300437 2.507075 21 H 3.299845 3.272191 2.743763 2.188060 4.204434 22 O 3.198822 4.609504 5.213829 4.649917 3.098493 23 O 4.651145 5.214119 4.609442 3.199162 5.556778 6 7 8 9 10 6 H 0.000000 7 H 2.632023 0.000000 8 H 4.336480 2.476697 0.000000 9 C 3.848343 3.285425 2.198402 0.000000 10 H 4.114926 3.296548 2.511573 1.119141 0.000000 11 H 4.896697 4.231567 2.534022 1.120796 1.807293 12 C 3.285244 3.848035 3.489591 1.525495 2.183148 13 H 4.231308 4.896715 4.186986 2.185383 2.929034 14 H 3.295881 4.113653 4.170738 2.183158 2.303305 15 C 4.626670 5.236388 4.375215 3.467725 4.565063 16 C 3.278095 3.850234 3.501859 2.927858 3.948610 17 C 3.849765 3.277847 2.192069 2.492241 3.467646 18 C 5.236454 4.626265 2.853358 2.923513 3.947702 19 O 5.564271 5.563914 4.074756 3.470735 4.562230 20 H 3.307401 4.143908 4.205163 3.960358 4.921206 21 H 4.142275 3.306510 2.507476 3.474935 4.331877 22 O 5.274911 6.280925 5.555396 4.399460 5.442438 23 O 6.281038 5.274362 3.098165 3.554537 4.411933 11 12 13 14 15 11 H 0.000000 12 C 2.185356 0.000000 13 H 2.307225 1.120792 0.000000 14 H 2.929478 1.119142 1.807286 0.000000 15 C 3.422888 2.922893 2.540435 3.947505 0.000000 16 C 3.325065 2.492157 2.736426 3.467586 1.511274 17 C 2.736103 2.928516 3.326666 3.948865 2.413426 18 C 2.540621 3.469673 3.426289 4.566889 2.285658 19 O 3.025205 3.471703 3.027503 4.563465 1.398498 20 H 4.418112 3.474857 3.750331 4.331838 2.156474 21 H 3.750398 3.960580 4.419485 4.920796 3.172066 22 O 4.316615 3.552679 2.907323 4.410659 1.219876 23 O 2.909613 4.402392 4.321229 5.445374 3.403944 16 17 18 19 20 16 C 0.000000 17 C 1.549151 0.000000 18 C 2.413469 1.511241 0.000000 19 O 2.400184 2.400135 1.398483 0.000000 20 H 1.120481 2.218519 3.171405 3.134450 0.000000 21 H 2.218541 1.120478 2.156485 3.134971 2.366716 22 O 2.508863 3.624730 3.403910 2.219401 2.889580 23 O 3.624757 2.508795 1.219876 2.219443 4.336011 21 22 23 21 H 0.000000 22 O 4.336969 0.000000 23 O 2.889138 4.418255 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964137 0.9080041 0.6769231 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7265625573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000785 0.000007 -0.000266 Rot= 1.000000 -0.000003 -0.000164 -0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159866808198 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.04D-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 -0.000094317 0.000011455 -0.000128764 2 6 0.000035379 -0.000009851 0.000111165 3 6 0.000034101 0.000003853 0.000114871 4 6 -0.000098644 -0.000009986 -0.000123783 5 1 -0.000006894 0.000001960 -0.000011047 6 1 0.000017779 0.000003513 0.000018494 7 1 0.000017476 -0.000004420 0.000019146 8 1 -0.000007589 -0.000001836 -0.000010033 9 6 -0.000387606 0.000014029 -0.000113923 10 1 -0.000024423 -0.000005087 0.000018599 11 1 -0.000062038 -0.000003633 -0.000026159 12 6 -0.000380947 -0.000003876 -0.000116136 13 1 -0.000060517 0.000005232 -0.000026316 14 1 -0.000023984 0.000005127 0.000017381 15 6 0.000166396 0.000044215 -0.000000909 16 6 0.000016788 0.000009509 -0.000256690 17 6 0.000016912 -0.000008168 -0.000258164 18 6 0.000167621 -0.000045800 -0.000006091 19 8 0.000256299 -0.000000705 0.000637613 20 1 -0.000001963 0.000003596 -0.000019529 21 1 -0.000001571 -0.000003195 -0.000019475 22 8 0.000209435 0.000024963 0.000095370 23 8 0.000212306 -0.000030892 0.000084381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637613 RMS 0.000131120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 73 Maximum DWI gradient std dev = 0.030200591 at pt 147 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26502 NET REACTION COORDINATE UP TO THIS POINT = 5.81798 # OF POINTS ALONG THE PATH = 90 # 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 -1.195408 -1.286070 0.034992 2 6 0 -2.408986 -0.663895 0.670029 3 6 0 -2.405132 0.680165 0.667337 4 6 0 -1.187921 1.292797 0.029982 5 1 0 -1.226092 -2.403664 0.051743 6 1 0 -3.198541 -1.304946 1.070837 7 1 0 -3.190988 1.327344 1.065560 8 1 0 -1.212126 2.410608 0.042333 9 6 0 -1.104544 0.762998 -1.408449 10 1 0 -1.975565 1.153474 -1.992792 11 1 0 -0.170790 1.150070 -1.892464 12 6 0 -1.109224 -0.762402 -1.405513 13 1 0 -0.178029 -1.157077 -1.888307 14 1 0 -1.982815 -1.149777 -1.988074 15 6 0 1.339992 -1.146407 0.178012 16 6 0 0.022874 -0.773278 0.817604 17 6 0 0.027197 0.776016 0.814905 18 6 0 1.346626 1.139595 0.174612 19 8 0 2.075671 -0.006031 -0.160035 20 1 0 -0.001169 -1.178308 1.862547 21 1 0 0.004944 1.184830 1.858413 22 8 0 1.873109 -2.214069 -0.075007 23 8 0 1.886090 2.203403 -0.081169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504375 0.000000 3 C 2.393610 1.344068 0.000000 4 C 2.578883 2.393597 1.504374 0.000000 5 H 1.118141 2.192787 3.358436 3.696723 0.000000 6 H 2.255188 1.093156 2.175540 3.445902 2.477154 7 H 3.445916 2.175547 1.093157 2.255193 4.336942 8 H 3.696723 3.358429 2.192789 1.118141 4.814301 9 C 2.508078 2.838602 2.450975 1.535162 3.489223 10 H 3.266792 3.252891 2.735843 2.175180 4.170739 11 H 3.271040 3.855692 3.430113 2.179616 4.186003 12 C 1.535158 2.450909 2.838500 2.508123 2.197952 13 H 2.179629 3.430085 3.855744 3.271330 2.533023 14 H 2.175174 2.735546 3.252422 3.266585 2.511118 15 C 2.543268 3.811789 4.195444 3.515960 2.860319 16 C 1.536114 2.438788 2.833776 2.520920 2.191944 17 C 2.520957 2.833606 2.438686 1.536125 3.501930 18 C 3.516430 4.195550 3.811763 2.543288 4.380486 19 O 3.518024 4.608030 4.607928 3.517683 4.085967 20 H 2.185812 2.735746 3.265193 3.297429 2.506181 21 H 3.297128 3.264521 2.735290 2.185805 4.201999 22 O 3.207659 4.614592 5.218333 4.656075 3.107580 23 O 4.656774 5.218560 4.614661 3.207974 5.561331 6 7 8 9 10 6 H 0.000000 7 H 2.632306 0.000000 8 H 4.336935 2.477165 0.000000 9 C 3.848126 3.285187 2.197945 0.000000 10 H 4.114040 3.295603 2.510968 1.119199 0.000000 11 H 4.896481 4.231185 2.533137 1.120710 1.807564 12 C 3.285104 3.847983 3.489246 1.525410 2.183123 13 H 4.231063 4.896488 4.186300 2.185265 2.929283 14 H 3.295300 4.113453 4.170474 2.183125 2.303268 15 C 4.628234 5.238030 4.379962 3.484026 4.582004 16 C 3.274799 3.847467 3.501913 2.930277 3.950248 17 C 3.847244 3.274677 2.191959 2.494857 3.469394 18 C 5.238086 4.628064 2.860102 2.942132 3.966710 19 O 5.569518 5.569351 4.085426 3.501958 4.595211 20 H 3.296366 4.133815 4.202370 3.960494 4.919257 21 H 4.132986 3.295893 2.506379 3.475815 4.330725 22 O 5.278361 6.283914 5.560583 4.416719 5.461734 23 O 6.284035 5.278180 3.107592 3.574959 4.434978 11 12 13 14 15 11 H 0.000000 12 C 2.185252 0.000000 13 H 2.307162 1.120707 0.000000 14 H 2.929482 1.119195 1.807555 0.000000 15 C 3.441386 2.941712 2.564016 3.966482 0.000000 16 C 3.328850 2.494797 2.740369 3.469347 1.510994 17 C 2.740249 2.930604 3.329613 3.950382 2.413456 18 C 2.564267 3.485052 3.443096 4.582970 2.286014 19 O 3.063408 3.502409 3.064474 4.595779 1.398555 20 H 4.421563 3.475770 3.755082 4.330706 2.153460 21 H 3.755153 3.960592 4.422208 4.919048 3.168716 22 O 4.335678 3.573779 2.934699 4.434038 1.219891 23 O 2.936164 4.418347 4.338106 5.463380 3.403912 16 17 18 19 20 16 C 0.000000 17 C 1.549302 0.000000 18 C 2.413471 1.510979 0.000000 19 O 2.399671 2.399656 1.398554 0.000000 20 H 1.120952 2.217598 3.168336 3.127033 0.000000 21 H 2.217609 1.120952 2.153449 3.127329 2.363150 22 O 2.509184 3.624905 3.403903 2.218939 2.887877 23 O 3.624913 2.509156 1.219890 2.218954 4.333099 21 22 23 21 H 0.000000 22 O 4.333666 0.000000 23 O 2.887591 4.417495 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962049 0.9034302 0.6745205 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3900693539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000767 0.000016 -0.000276 Rot= 1.000000 -0.000011 -0.000176 -0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909229389 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.56D-09 Max=7.91D-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 -0.000022209 0.000014566 -0.000018238 2 6 0.000014616 -0.000011156 -0.000006715 3 6 0.000014619 0.000009754 -0.000004909 4 6 -0.000022160 -0.000013448 -0.000016354 5 1 -0.000000942 0.000002438 -0.000001350 6 1 0.000014908 0.000007077 -0.000006817 7 1 0.000015796 -0.000008331 -0.000006962 8 1 -0.000000737 -0.000002304 -0.000000773 9 6 -0.000024217 0.000013855 0.000006189 10 1 0.000018834 -0.000006234 0.000016072 11 1 -0.000026667 -0.000004775 -0.000000260 12 6 -0.000022088 -0.000007999 0.000004844 13 1 -0.000024831 0.000005114 -0.000001377 14 1 0.000016593 0.000005166 0.000013882 15 6 0.000059597 0.000040441 -0.000008648 16 6 0.000027719 0.000009126 -0.000030165 17 6 0.000026028 -0.000010519 -0.000029876 18 6 0.000060110 -0.000044759 -0.000010910 19 8 -0.000127566 0.000002560 0.000084034 20 1 0.000002310 -0.000000254 -0.000003218 21 1 0.000002329 0.000000254 -0.000002812 22 8 -0.000000612 0.000013982 0.000016183 23 8 -0.000001429 -0.000014553 0.000008176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127566 RMS 0.000025781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.145947000 at pt 622 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195351 -1.286074 0.035049 2 6 0 -2.408942 -0.663882 0.669963 3 6 0 -2.405083 0.680180 0.667232 4 6 0 -1.187847 1.292786 0.029976 5 1 0 -1.226031 -2.403667 0.051834 6 1 0 -3.198501 -1.304910 1.070687 7 1 0 -3.190927 1.327354 1.065325 8 1 0 -1.212035 2.410596 0.042304 9 6 0 -1.104447 0.762952 -1.408405 10 1 0 -1.975465 1.153411 -1.992704 11 1 0 -0.170784 1.150011 -1.892524 12 6 0 -1.109163 -0.762448 -1.405438 13 1 0 -0.178091 -1.157176 -1.888350 14 1 0 -1.982789 -1.149795 -1.987912 15 6 0 1.339973 -1.146385 0.178023 16 6 0 0.022914 -0.773268 0.817685 17 6 0 0.027229 0.776018 0.814979 18 6 0 1.346620 1.139598 0.174664 19 8 0 2.075460 -0.006014 -0.160085 20 1 0 -0.001105 -1.178312 1.862618 21 1 0 0.004949 1.184857 1.858472 22 8 0 1.873020 -2.214045 -0.075119 23 8 0 1.886042 2.203408 -0.081167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393588 1.344071 0.000000 4 C 2.578876 2.393576 1.504342 0.000000 5 H 1.118140 2.192764 3.358421 3.696715 0.000000 6 H 2.255108 1.093114 2.175516 3.445842 2.477088 7 H 3.445838 2.175507 1.093097 2.255099 4.336876 8 H 3.696715 3.358415 2.192769 1.118139 4.814292 9 C 2.508054 2.838517 2.450872 1.535129 3.489206 10 H 3.266718 3.252730 2.735650 2.175087 4.170682 11 H 3.271053 3.855632 3.430041 2.179635 4.186013 12 C 1.535127 2.450802 2.838405 2.508105 2.197931 13 H 2.179655 3.430015 3.855693 3.271375 2.533028 14 H 2.175087 2.735328 3.252219 3.266498 2.511064 15 C 2.543190 3.811716 4.195368 3.515870 2.860254 16 C 1.536118 2.438793 2.833782 2.520914 2.191937 17 C 2.520956 2.833597 2.438680 1.536128 3.501920 18 C 3.516389 4.195487 3.811688 2.543212 4.380450 19 O 3.517788 4.607780 4.607666 3.517411 4.085767 20 H 2.185828 2.735826 3.265280 3.297462 2.506167 21 H 3.297134 3.264546 2.735326 2.185820 4.201994 22 O 3.207517 4.614472 5.218217 4.655944 3.107440 23 O 4.656713 5.218471 4.614551 3.207862 5.561279 6 7 8 9 10 6 H 0.000000 7 H 2.632280 0.000000 8 H 4.336888 2.477095 0.000000 9 C 3.847988 3.285010 2.197922 0.000000 10 H 4.113821 3.295322 2.510896 1.119167 0.000000 11 H 4.896358 4.231026 2.533147 1.120675 1.807462 12 C 3.284934 3.847815 3.489233 1.525410 2.183089 13 H 4.230910 4.896352 4.186342 2.185263 2.929207 14 H 3.295002 4.113164 4.170398 2.183097 2.303223 15 C 4.628144 5.237914 4.379871 3.483893 4.581838 16 C 3.274777 3.847429 3.501900 2.930255 3.950177 17 C 3.847205 3.274626 2.191951 2.494855 3.469337 18 C 5.237996 4.627944 2.860013 2.942058 3.966601 19 O 5.569255 5.569052 4.085167 3.501632 4.594862 20 H 3.296441 4.133885 4.202399 3.960488 4.919201 21 H 4.132994 3.295909 2.506382 3.475810 4.330657 22 O 5.278231 6.283763 5.560454 4.416500 5.461477 23 O 6.283919 5.278023 3.107451 3.574843 4.434828 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307202 1.120674 0.000000 14 H 2.929432 1.119168 1.807458 0.000000 15 C 3.441364 2.941602 2.564084 3.966362 0.000000 16 C 3.328927 2.494793 2.740513 3.469293 1.510969 17 C 2.740375 2.930617 3.329772 3.950333 2.413429 18 C 2.564350 3.485021 3.443245 4.582906 2.285995 19 O 3.063226 3.502131 3.064403 4.595495 1.398465 20 H 4.421648 3.475763 3.755200 4.330643 2.153455 21 H 3.755272 3.960600 4.422363 4.918981 3.168736 22 O 4.335547 3.573555 2.934592 4.433810 1.219884 23 O 2.936186 4.418285 4.338211 5.463287 3.403892 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168321 3.126937 0.000000 21 H 2.217615 1.120947 2.153448 3.127261 2.363181 22 O 2.509149 3.624872 3.403881 2.218919 2.887890 23 O 3.624884 2.509124 1.219884 2.218930 4.333088 21 22 23 21 H 0.000000 22 O 4.333705 0.000000 23 O 2.887586 4.417476 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962247 0.9034974 0.6745564 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3971195589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000004 -0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909230497 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004455 0.000001225 -0.000009203 2 6 0.000011736 0.000007941 0.000001882 3 6 0.000019019 -0.000016410 0.000000171 4 6 -0.000004862 -0.000000558 -0.000006233 5 1 -0.000000325 -0.000000496 -0.000000936 6 1 -0.000008527 -0.000007707 0.000006028 7 1 -0.000016666 0.000014295 0.000010471 8 1 -0.000000415 0.000000688 -0.000000432 9 6 -0.000025511 0.000002195 -0.000007024 10 1 -0.000002942 0.000000183 0.000000484 11 1 -0.000002680 0.000000366 -0.000001701 12 6 -0.000023717 0.000002495 -0.000008844 13 1 -0.000002407 0.000000311 -0.000001788 14 1 -0.000002639 0.000000164 0.000000143 15 6 0.000006946 -0.000000905 0.000001321 16 6 -0.000000799 -0.000000363 -0.000015624 17 6 -0.000000508 -0.000000263 -0.000015242 18 6 0.000006328 -0.000000227 -0.000000764 19 8 0.000021242 -0.000000940 0.000028395 20 1 -0.000000362 0.000000175 -0.000001118 21 1 -0.000000122 -0.000000279 -0.000001062 22 8 0.000017075 -0.000000156 0.000014436 23 8 0.000014591 -0.000001733 0.000006641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028395 RMS 0.000009124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000001 Magnitude of corrector gradient = 0.0000759185 Magnitude of analytic gradient = 0.0000757862 Magnitude of difference = 0.0000002124 Angle between gradients (degrees)= 0.1255 Pt 91 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 241 Maximum DWI gradient std dev = 0.185096379 at pt 369 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195350 -1.286075 0.035051 2 6 0 -2.408938 -0.663878 0.669964 3 6 0 -2.405079 0.680179 0.667229 4 6 0 -1.187846 1.292785 0.029974 5 1 0 -1.226030 -2.403669 0.051839 6 1 0 -3.198536 -1.304938 1.070711 7 1 0 -3.190954 1.327381 1.065341 8 1 0 -1.212033 2.410596 0.042299 9 6 0 -1.104447 0.762948 -1.408407 10 1 0 -1.975463 1.153408 -1.992706 11 1 0 -0.170783 1.150004 -1.892526 12 6 0 -1.109166 -0.762452 -1.405437 13 1 0 -0.178096 -1.157183 -1.888351 14 1 0 -1.982795 -1.149798 -1.987907 15 6 0 1.339972 -1.146384 0.178020 16 6 0 0.022915 -0.773268 0.817686 17 6 0 0.027230 0.776019 0.814979 18 6 0 1.346621 1.139599 0.174665 19 8 0 2.075456 -0.006013 -0.160094 20 1 0 -0.001101 -1.178311 1.862619 21 1 0 0.004948 1.184859 1.858471 22 8 0 1.873021 -2.214044 -0.075119 23 8 0 1.886046 2.203409 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393585 1.344065 0.000000 4 C 2.578876 2.393571 1.504340 0.000000 5 H 1.118141 2.192766 3.358419 3.696716 0.000000 6 H 2.255150 1.093171 2.175560 3.445893 2.477113 7 H 3.445879 2.175543 1.093144 2.255133 4.336917 8 H 3.696716 3.358413 2.192770 1.118141 4.814295 9 C 2.508053 2.838513 2.450869 1.535129 3.489207 10 H 3.266719 3.252728 2.735649 2.175087 4.170685 11 H 3.271051 3.855628 3.430039 2.179635 4.186012 12 C 1.535127 2.450798 2.838401 2.508105 2.197932 13 H 2.179655 3.430012 3.855690 3.271377 2.533028 14 H 2.175087 2.735323 3.252213 3.266496 2.511066 15 C 2.543189 3.811712 4.195363 3.515868 2.860254 16 C 1.536118 2.438790 2.833778 2.520913 2.191938 17 C 2.520956 2.833592 2.438676 1.536128 3.501922 18 C 3.516390 4.195482 3.811684 2.543211 4.380453 19 O 3.517785 4.607773 4.607659 3.517405 4.085766 20 H 2.185828 2.735826 3.265280 3.297464 2.506167 21 H 3.297133 3.264540 2.735323 2.185820 4.201995 22 O 3.207517 4.614470 5.218213 4.655942 3.107441 23 O 4.656716 5.218468 4.614550 3.207864 5.561284 6 7 8 9 10 6 H 0.000000 7 H 2.632336 0.000000 8 H 4.336937 2.477115 0.000000 9 C 3.848037 3.285046 2.197923 0.000000 10 H 4.113867 3.295351 2.510895 1.119167 0.000000 11 H 4.896408 4.231061 2.533149 1.120675 1.807462 12 C 3.284976 3.847855 3.489234 1.525410 2.183089 13 H 4.230950 4.896394 4.186345 2.185263 2.929206 14 H 3.295032 4.113196 4.170398 2.183097 2.303222 15 C 4.628185 5.237952 4.379870 3.483889 4.581835 16 C 3.274820 3.847469 3.501901 2.930254 3.950177 17 C 3.847252 3.274659 2.191952 2.494856 3.469337 18 C 5.238045 4.627975 2.860011 2.942059 3.966602 19 O 5.569298 5.569085 4.085162 3.501623 4.594853 20 H 3.296474 4.133922 4.202401 3.960488 4.919202 21 H 4.133033 3.295931 2.506384 3.475810 4.330657 22 O 5.278266 6.283803 5.560453 4.416497 5.461474 23 O 6.283970 5.278050 3.107452 3.574851 4.434836 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441357 2.941601 2.564086 3.966363 0.000000 16 C 3.328925 2.494794 2.740517 3.469294 1.510969 17 C 2.740376 2.930620 3.329778 3.950334 2.413429 18 C 2.564352 3.485026 3.443255 4.582910 2.285995 19 O 3.063215 3.502127 3.064403 4.595492 1.398465 20 H 4.421647 3.475763 3.755203 4.330643 2.153455 21 H 3.755273 3.960601 4.422369 4.918981 3.168738 22 O 4.335542 3.573556 2.934595 4.433813 1.219884 23 O 2.936198 4.418296 4.338226 5.463297 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126938 0.000000 21 H 2.217615 1.120947 2.153448 3.127265 2.363181 22 O 2.509149 3.624871 3.403881 2.218919 2.887889 23 O 3.624884 2.509124 1.219884 2.218930 4.333085 21 22 23 21 H 0.000000 22 O 4.333706 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962242 0.9034974 0.6745564 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3969363258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909230109 A.U. after 6 cycles NFock= 5 Conv=0.43D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005138 -0.000000616 -0.000008918 2 6 -0.000016206 -0.000017443 0.000016201 3 6 -0.000004191 0.000005060 0.000012167 4 6 -0.000005332 0.000001243 -0.000006043 5 1 -0.000000402 0.000000673 -0.000000900 6 1 0.000019462 0.000015314 -0.000008242 7 1 0.000006195 -0.000004825 -0.000001258 8 1 -0.000000492 -0.000000399 -0.000000395 9 6 -0.000025276 0.000002381 -0.000007466 10 1 -0.000002847 0.000000152 0.000000523 11 1 -0.000002780 0.000000312 -0.000001632 12 6 -0.000023403 0.000002336 -0.000009331 13 1 -0.000002518 0.000000381 -0.000001701 14 1 -0.000002508 0.000000206 0.000000193 15 6 0.000006798 -0.000000887 0.000001318 16 6 -0.000000476 -0.000000492 -0.000015542 17 6 -0.000000206 -0.000000126 -0.000015181 18 6 0.000006158 -0.000000221 -0.000000791 19 8 0.000021884 -0.000001007 0.000028507 20 1 -0.000000373 0.000000200 -0.000001183 21 1 -0.000000130 -0.000000304 -0.000001132 22 8 0.000017166 -0.000000240 0.000014300 23 8 0.000014615 -0.000001699 0.000006505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028507 RMS 0.000009269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000769192 Magnitude of analytic gradient = 0.0000769961 Magnitude of difference = 0.0000004709 Angle between gradients (degrees)= 0.3459 Pt 91 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.185021393 at pt 369 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035054 2 6 0 -2.408940 -0.663879 0.669961 3 6 0 -2.405079 0.680178 0.667225 4 6 0 -1.187844 1.292785 0.029976 5 1 0 -1.226029 -2.403669 0.051843 6 1 0 -3.198530 -1.304927 1.070692 7 1 0 -3.190976 1.327394 1.065335 8 1 0 -1.212031 2.410596 0.042300 9 6 0 -1.104439 0.762947 -1.408405 10 1 0 -1.975453 1.153407 -1.992708 11 1 0 -0.170773 1.150003 -1.892520 12 6 0 -1.109159 -0.762453 -1.405434 13 1 0 -0.178087 -1.157184 -1.888345 14 1 0 -1.982786 -1.149799 -1.987907 15 6 0 1.339970 -1.146384 0.178020 16 6 0 0.022915 -0.773268 0.817691 17 6 0 0.027230 0.776019 0.814984 18 6 0 1.346619 1.139599 0.174666 19 8 0 2.075451 -0.006012 -0.160100 20 1 0 -0.001101 -1.178312 1.862623 21 1 0 0.004948 1.184859 1.858476 22 8 0 1.873017 -2.214044 -0.075121 23 8 0 1.886042 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393583 1.344065 0.000000 4 C 2.578876 2.393573 1.504339 0.000000 5 H 1.118141 2.192765 3.358418 3.696716 0.000000 6 H 2.255135 1.093151 2.175544 3.445875 2.477105 7 H 3.445900 2.175562 1.093167 2.255151 4.336936 8 H 3.696716 3.358414 2.192770 1.118141 4.814295 9 C 2.508053 2.838513 2.450868 1.535129 3.489207 10 H 3.266719 3.252729 2.735647 2.175087 4.170685 11 H 3.271052 3.855629 3.430037 2.179636 4.186013 12 C 1.535127 2.450798 2.838399 2.508105 2.197932 13 H 2.179656 3.430012 3.855688 3.271378 2.533029 14 H 2.175087 2.735322 3.252210 3.266496 2.511066 15 C 2.543186 3.811711 4.195360 3.515864 2.860251 16 C 1.536118 2.438793 2.833779 2.520913 2.191938 17 C 2.520956 2.833595 2.438677 1.536128 3.501922 18 C 3.516388 4.195482 3.811682 2.543207 4.380451 19 O 3.517781 4.607771 4.607654 3.517399 4.085762 20 H 2.185829 2.735832 3.265284 3.297465 2.506167 21 H 3.297134 3.264545 2.735327 2.185821 4.201995 22 O 3.207512 4.614468 5.218209 4.655938 3.107436 23 O 4.656714 5.218467 4.614546 3.207860 5.561282 6 7 8 9 10 6 H 0.000000 7 H 2.632338 0.000000 8 H 4.336921 2.477125 0.000000 9 C 3.848018 3.285061 2.197924 0.000000 10 H 4.113848 3.295360 2.510896 1.119167 0.000000 11 H 4.896389 4.231076 2.533150 1.120675 1.807462 12 C 3.284958 3.847872 3.489235 1.525410 2.183089 13 H 4.230934 4.896412 4.186346 2.185263 2.929206 14 H 3.295015 4.113210 4.170398 2.183097 2.303222 15 C 4.628172 5.237974 4.379867 3.483881 4.581826 16 C 3.274810 3.847493 3.501901 2.930253 3.950176 17 C 3.847239 3.274681 2.191952 2.494855 3.469336 18 C 5.238029 4.627993 2.860008 2.942051 3.966593 19 O 5.569282 5.569104 4.085157 3.501609 4.594838 20 H 3.296474 4.133949 4.202403 3.960488 4.919203 21 H 4.133027 3.295954 2.506384 3.475810 4.330657 22 O 5.278254 6.283824 5.560450 4.416488 5.461463 23 O 6.283953 5.278064 3.107447 3.574841 4.434825 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441348 2.941592 2.564075 3.966354 0.000000 16 C 3.328923 2.494793 2.740515 3.469293 1.510969 17 C 2.740374 2.930619 3.329777 3.950333 2.413429 18 C 2.564341 3.485019 3.443248 4.582903 2.285995 19 O 3.063197 3.502114 3.064387 4.595478 1.398465 20 H 4.421645 3.475763 3.755201 4.330644 2.153457 21 H 3.755271 3.960601 4.422368 4.918981 3.168739 22 O 4.335531 3.573544 2.934580 4.433800 1.219884 23 O 2.936185 4.418288 4.338219 5.463289 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168321 3.126941 0.000000 21 H 2.217615 1.120947 2.153449 3.127268 2.363183 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333087 21 22 23 21 H 0.000000 22 O 4.333708 0.000000 23 O 2.887585 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962245 0.9034995 0.6745574 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3970860828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909227631 A.U. after 6 cycles NFock= 5 Conv=0.44D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004700 -0.000000587 -0.000009236 2 6 -0.000007620 -0.000009668 0.000011662 3 6 -0.000014966 0.000014758 0.000017432 4 6 -0.000005854 0.000001455 -0.000005844 5 1 -0.000000378 0.000000547 -0.000000918 6 1 0.000010038 0.000007510 -0.000003198 7 1 0.000017775 -0.000014372 -0.000006897 8 1 -0.000000526 -0.000000615 -0.000000380 9 6 -0.000025364 0.000002388 -0.000007667 10 1 -0.000002856 0.000000151 0.000000521 11 1 -0.000002800 0.000000308 -0.000001628 12 6 -0.000023594 0.000002346 -0.000009302 13 1 -0.000002487 0.000000373 -0.000001721 14 1 -0.000002537 0.000000201 0.000000180 15 6 0.000006854 -0.000000844 0.000001335 16 6 -0.000000569 -0.000000493 -0.000015656 17 6 -0.000000077 -0.000000143 -0.000015247 18 6 0.000006248 -0.000000333 -0.000000772 19 8 0.000021919 -0.000000962 0.000028770 20 1 -0.000000377 0.000000204 -0.000001194 21 1 -0.000000131 -0.000000305 -0.000001134 22 8 0.000017273 -0.000000246 0.000014358 23 8 0.000014727 -0.000001672 0.000006536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028770 RMS 0.000009316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000774311 Magnitude of analytic gradient = 0.0000773875 Magnitude of difference = 0.0000001862 Angle between gradients (degrees)= 0.1340 Pt 91 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.184674710 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035054 2 6 0 -2.408942 -0.663881 0.669963 3 6 0 -2.405083 0.680181 0.667227 4 6 0 -1.187844 1.292785 0.029975 5 1 0 -1.226029 -2.403668 0.051842 6 1 0 -3.198501 -1.304905 1.070682 7 1 0 -3.190933 1.327358 1.065312 8 1 0 -1.212032 2.410595 0.042299 9 6 0 -1.104441 0.762947 -1.408405 10 1 0 -1.975455 1.153407 -1.992708 11 1 0 -0.170775 1.150003 -1.892522 12 6 0 -1.109161 -0.762453 -1.405434 13 1 0 -0.178090 -1.157185 -1.888347 14 1 0 -1.982789 -1.149799 -1.987907 15 6 0 1.339971 -1.146384 0.178021 16 6 0 0.022915 -0.773267 0.817689 17 6 0 0.027230 0.776019 0.814982 18 6 0 1.346619 1.139599 0.174666 19 8 0 2.075453 -0.006012 -0.160098 20 1 0 -0.001101 -1.178312 1.862622 21 1 0 0.004947 1.184860 1.858474 22 8 0 1.873018 -2.214044 -0.075121 23 8 0 1.886043 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393588 1.344071 0.000000 4 C 2.578876 2.393576 1.504341 0.000000 5 H 1.118139 2.192764 3.358421 3.696715 0.000000 6 H 2.255104 1.093110 2.175512 3.445838 2.477086 7 H 3.445840 2.175509 1.093100 2.255101 4.336879 8 H 3.696715 3.358416 2.192769 1.118139 4.814292 9 C 2.508053 2.838517 2.450871 1.535129 3.489206 10 H 3.266720 3.252731 2.735649 2.175087 4.170684 11 H 3.271052 3.855632 3.430040 2.179635 4.186011 12 C 1.535127 2.450801 2.838403 2.508106 2.197931 13 H 2.179656 3.430014 3.855693 3.271378 2.533028 14 H 2.175087 2.735323 3.252213 3.266496 2.511065 15 C 2.543187 3.811714 4.195365 3.515865 2.860252 16 C 1.536118 2.438795 2.833783 2.520914 2.191937 17 C 2.520956 2.833598 2.438680 1.536128 3.501920 18 C 3.516389 4.195486 3.811686 2.543208 4.380450 19 O 3.517782 4.607775 4.607660 3.517401 4.085762 20 H 2.185829 2.735832 3.265287 3.297465 2.506166 21 H 3.297134 3.264547 2.735328 2.185820 4.201994 22 O 3.207513 4.614470 5.218215 4.655939 3.107438 23 O 4.656714 5.218471 4.614550 3.207861 5.561281 6 7 8 9 10 6 H 0.000000 7 H 2.632279 0.000000 8 H 4.336884 2.477096 0.000000 9 C 3.847983 3.285009 2.197922 0.000000 10 H 4.113817 3.295319 2.510895 1.119167 0.000000 11 H 4.896353 4.231027 2.533149 1.120675 1.807462 12 C 3.284927 3.847814 3.489233 1.525410 2.183088 13 H 4.230904 4.896353 4.186344 2.185263 2.929206 14 H 3.294993 4.113157 4.170396 2.183097 2.303222 15 C 4.628141 5.237916 4.379867 3.483883 4.581828 16 C 3.274777 3.847435 3.501900 2.930253 3.950176 17 C 3.847201 3.274631 2.191950 2.494855 3.469336 18 C 5.237992 4.627945 2.860008 2.942053 3.966596 19 O 5.569248 5.569050 4.085157 3.501613 4.594842 20 H 3.296447 4.133898 4.202401 3.960488 4.919203 21 H 4.132992 3.295916 2.506383 3.475810 4.330657 22 O 5.278228 6.283765 5.560450 4.416490 5.461466 23 O 6.283915 5.278025 3.107449 3.574844 4.434828 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441350 2.941594 2.564078 3.966356 0.000000 16 C 3.328923 2.494793 2.740516 3.469293 1.510969 17 C 2.740374 2.930619 3.329778 3.950333 2.413429 18 C 2.564344 3.485021 3.443250 4.582905 2.285995 19 O 3.063202 3.502118 3.064392 4.595482 1.398465 20 H 4.421645 3.475763 3.755201 4.330643 2.153456 21 H 3.755272 3.960601 4.422368 4.918981 3.168739 22 O 4.335533 3.573547 2.934584 4.433803 1.219884 23 O 2.936189 4.418291 4.338222 5.463291 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168321 3.126940 0.000000 21 H 2.217615 1.120947 2.153449 3.127267 2.363182 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333086 21 22 23 21 H 0.000000 22 O 4.333707 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962248 0.9034991 0.6745573 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3972497263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909228283 A.U. after 5 cycles NFock= 4 Conv=0.49D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004482 0.000001278 -0.000009286 2 6 0.000013742 0.000009883 0.000000859 3 6 0.000017530 -0.000015220 0.000000889 4 6 -0.000005081 -0.000000554 -0.000006215 5 1 -0.000000328 -0.000000547 -0.000000942 6 1 -0.000010809 -0.000009596 0.000007282 7 1 -0.000015159 0.000013086 0.000009884 8 1 -0.000000434 0.000000680 -0.000000430 9 6 -0.000025533 0.000002204 -0.000007118 10 1 -0.000002959 0.000000197 0.000000445 11 1 -0.000002670 0.000000363 -0.000001676 12 6 -0.000023701 0.000002514 -0.000008880 13 1 -0.000002377 0.000000321 -0.000001761 14 1 -0.000002643 0.000000150 0.000000101 15 6 0.000006944 -0.000000902 0.000001282 16 6 -0.000000912 -0.000000366 -0.000015697 17 6 -0.000000566 -0.000000256 -0.000015320 18 6 0.000006327 -0.000000256 -0.000000831 19 8 0.000021773 -0.000000961 0.000028710 20 1 -0.000000370 0.000000182 -0.000001133 21 1 -0.000000127 -0.000000283 -0.000001077 22 8 0.000017189 -0.000000179 0.000014370 23 8 0.000014647 -0.000001738 0.000006544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028710 RMS 0.000009160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000761626 Magnitude of analytic gradient = 0.0000760927 Magnitude of difference = 0.0000004550 Angle between gradients (degrees)= 0.3383 Pt 91 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 241 Maximum DWI gradient std dev = 0.184764976 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195350 -1.286075 0.035053 2 6 0 -2.408942 -0.663882 0.669965 3 6 0 -2.405080 0.680180 0.667229 4 6 0 -1.187845 1.292785 0.029975 5 1 0 -1.226030 -2.403668 0.051841 6 1 0 -3.198486 -1.304896 1.070684 7 1 0 -3.190948 1.327375 1.065334 8 1 0 -1.212033 2.410595 0.042300 9 6 0 -1.104444 0.762948 -1.408406 10 1 0 -1.975459 1.153407 -1.992707 11 1 0 -0.170779 1.150004 -1.892524 12 6 0 -1.109163 -0.762452 -1.405435 13 1 0 -0.178093 -1.157183 -1.888349 14 1 0 -1.982792 -1.149798 -1.987907 15 6 0 1.339971 -1.146384 0.178020 16 6 0 0.022915 -0.773268 0.817688 17 6 0 0.027230 0.776019 0.814981 18 6 0 1.346620 1.139599 0.174665 19 8 0 2.075454 -0.006012 -0.160097 20 1 0 -0.001101 -1.178312 1.862620 21 1 0 0.004948 1.184859 1.858473 22 8 0 1.873019 -2.214044 -0.075120 23 8 0 1.886044 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393586 1.344070 0.000000 4 C 2.578876 2.393577 1.504340 0.000000 5 H 1.118139 2.192764 3.358419 3.696714 0.000000 6 H 2.255092 1.093094 2.175499 3.445823 2.477079 7 H 3.445869 2.175535 1.093132 2.255125 4.336906 8 H 3.696715 3.358417 2.192769 1.118140 4.814293 9 C 2.508053 2.838518 2.450870 1.535129 3.489206 10 H 3.266719 3.252733 2.735649 2.175087 4.170684 11 H 3.271051 3.855633 3.430040 2.179635 4.186011 12 C 1.535127 2.450802 2.838402 2.508105 2.197931 13 H 2.179655 3.430015 3.855691 3.271377 2.533028 14 H 2.175086 2.735325 3.252213 3.266496 2.511065 15 C 2.543188 3.811715 4.195363 3.515866 2.860253 16 C 1.536118 2.438794 2.833780 2.520914 2.191937 17 C 2.520956 2.833598 2.438678 1.536128 3.501920 18 C 3.516390 4.195487 3.811685 2.543209 4.380451 19 O 3.517784 4.607777 4.607658 3.517403 4.085763 20 H 2.185829 2.735830 3.265282 3.297464 2.506166 21 H 3.297134 3.264546 2.735324 2.185820 4.201993 22 O 3.207515 4.614472 5.218213 4.655941 3.107439 23 O 4.656715 5.218473 4.614549 3.207863 5.561282 6 7 8 9 10 6 H 0.000000 7 H 2.632287 0.000000 8 H 4.336871 2.477110 0.000000 9 C 3.847970 3.285037 2.197923 0.000000 10 H 4.113808 3.295344 2.510895 1.119167 0.000000 11 H 4.896340 4.231053 2.533149 1.120675 1.807462 12 C 3.284917 3.847845 3.489233 1.525410 2.183088 13 H 4.230894 4.896383 4.186344 2.185263 2.929206 14 H 3.294988 4.113187 4.170397 2.183097 2.303222 15 C 4.628128 5.237942 4.379868 3.483886 4.581831 16 C 3.274761 3.847459 3.501900 2.930254 3.950177 17 C 3.847185 3.274651 2.191951 2.494856 3.469337 18 C 5.237976 4.627966 2.860010 2.942056 3.966598 19 O 5.569233 5.569075 4.085159 3.501617 4.594846 20 H 3.296431 4.133915 4.202401 3.960488 4.919202 21 H 4.132974 3.295926 2.506383 3.475810 4.330657 22 O 5.278217 6.283792 5.560451 4.416494 5.461470 23 O 6.283900 5.278042 3.107450 3.574847 4.434831 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441354 2.941597 2.564082 3.966359 0.000000 16 C 3.328924 2.494793 2.740516 3.469293 1.510969 17 C 2.740375 2.930619 3.329778 3.950334 2.413429 18 C 2.564347 3.485023 3.443252 4.582907 2.285995 19 O 3.063207 3.502122 3.064396 4.595486 1.398465 20 H 4.421646 3.475763 3.755202 4.330643 2.153456 21 H 3.755273 3.960601 4.422368 4.918981 3.168738 22 O 4.335537 3.573551 2.934589 4.433808 1.219884 23 O 2.936193 4.418293 4.338223 5.463294 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126940 0.000000 21 H 2.217615 1.120947 2.153449 3.127266 2.363182 22 O 2.509148 3.624871 3.403881 2.218920 2.887889 23 O 3.624884 2.509124 1.219884 2.218931 4.333086 21 22 23 21 H 0.000000 22 O 4.333706 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962244 0.9034985 0.6745570 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3971723275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909229148 A.U. after 5 cycles NFock= 4 Conv=0.75D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003991 0.000001145 -0.000009513 2 6 0.000021023 0.000016244 -0.000002603 3 6 0.000002938 -0.000001808 0.000008540 4 6 -0.000005692 -0.000000153 -0.000005840 5 1 -0.000000305 -0.000000574 -0.000000955 6 1 -0.000019002 -0.000016227 0.000011260 7 1 0.000000363 0.000000087 0.000001709 8 1 -0.000000479 0.000000318 -0.000000405 9 6 -0.000025412 0.000002234 -0.000007285 10 1 -0.000002946 0.000000191 0.000000458 11 1 -0.000002713 0.000000350 -0.000001661 12 6 -0.000023706 0.000002498 -0.000008793 13 1 -0.000002379 0.000000321 -0.000001766 14 1 -0.000002634 0.000000159 0.000000117 15 6 0.000006888 -0.000000931 0.000001256 16 6 -0.000000980 -0.000000395 -0.000015701 17 6 -0.000000371 -0.000000245 -0.000015270 18 6 0.000006285 -0.000000278 -0.000000861 19 8 0.000021788 -0.000000942 0.000028668 20 1 -0.000000370 0.000000186 -0.000001146 21 1 -0.000000124 -0.000000285 -0.000001082 22 8 0.000017179 -0.000000176 0.000014345 23 8 0.000014642 -0.000001721 0.000006527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028668 RMS 0.000009124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000757711 Magnitude of analytic gradient = 0.0000757922 Magnitude of difference = 0.0000002058 Angle between gradients (degrees)= 0.1548 Pt 91 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.184886715 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035054 2 6 0 -2.408938 -0.663878 0.669963 3 6 0 -2.405079 0.680179 0.667227 4 6 0 -1.187845 1.292785 0.029974 5 1 0 -1.226029 -2.403669 0.051842 6 1 0 -3.198533 -1.304935 1.070709 7 1 0 -3.190965 1.327388 1.065336 8 1 0 -1.212032 2.410596 0.042299 9 6 0 -1.104442 0.762947 -1.408406 10 1 0 -1.975457 1.153406 -1.992708 11 1 0 -0.170777 1.150003 -1.892523 12 6 0 -1.109162 -0.762453 -1.405435 13 1 0 -0.178092 -1.157185 -1.888348 14 1 0 -1.982791 -1.149799 -1.987906 15 6 0 1.339971 -1.146384 0.178020 16 6 0 0.022915 -0.773267 0.817689 17 6 0 0.027230 0.776019 0.814981 18 6 0 1.346620 1.139599 0.174665 19 8 0 2.075453 -0.006012 -0.160098 20 1 0 -0.001100 -1.178311 1.862621 21 1 0 0.004948 1.184860 1.858473 22 8 0 1.873019 -2.214044 -0.075120 23 8 0 1.886044 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393584 1.344065 0.000000 4 C 2.578876 2.393572 1.504339 0.000000 5 H 1.118141 2.192766 3.358419 3.696716 0.000000 6 H 2.255145 1.093165 2.175555 3.445888 2.477111 7 H 3.445889 2.175552 1.093155 2.255142 4.336926 8 H 3.696716 3.358413 2.192770 1.118141 4.814295 9 C 2.508053 2.838513 2.450869 1.535129 3.489207 10 H 3.266720 3.252729 2.735649 2.175087 4.170685 11 H 3.271051 3.855628 3.430038 2.179635 4.186012 12 C 1.535127 2.450798 2.838400 2.508105 2.197932 13 H 2.179656 3.430012 3.855689 3.271377 2.533028 14 H 2.175087 2.735323 3.252211 3.266496 2.511066 15 C 2.543187 3.811711 4.195361 3.515866 2.860253 16 C 1.536118 2.438791 2.833779 2.520914 2.191938 17 C 2.520956 2.833593 2.438677 1.536128 3.501922 18 C 3.516389 4.195482 3.811683 2.543209 4.380452 19 O 3.517783 4.607771 4.607656 3.517402 4.085764 20 H 2.185829 2.735829 3.265282 3.297465 2.506167 21 H 3.297134 3.264542 2.735325 2.185820 4.201995 22 O 3.207514 4.614468 5.218211 4.655940 3.107439 23 O 4.656715 5.218467 4.614548 3.207862 5.561283 6 7 8 9 10 6 H 0.000000 7 H 2.632339 0.000000 8 H 4.336932 2.477120 0.000000 9 C 3.848033 3.285053 2.197924 0.000000 10 H 4.113864 3.295355 2.510896 1.119167 0.000000 11 H 4.896404 4.231068 2.533149 1.120675 1.807462 12 C 3.284972 3.847863 3.489234 1.525410 2.183089 13 H 4.230947 4.896402 4.186346 2.185263 2.929206 14 H 3.295030 4.113202 4.170398 2.183097 2.303222 15 C 4.628180 5.237963 4.379868 3.483884 4.581830 16 C 3.274815 3.847481 3.501901 2.930254 3.950177 17 C 3.847247 3.274670 2.191952 2.494855 3.469337 18 C 5.238039 4.627984 2.860009 2.942055 3.966597 19 O 5.569292 5.569094 4.085159 3.501615 4.594844 20 H 3.296473 4.133936 4.202403 3.960488 4.919203 21 H 4.133030 3.295943 2.506384 3.475810 4.330657 22 O 5.278261 6.283813 5.560452 4.416492 5.461468 23 O 6.283964 5.278057 3.107450 3.574846 4.434830 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441351 2.941596 2.564080 3.966358 0.000000 16 C 3.328924 2.494793 2.740516 3.469293 1.510969 17 C 2.740374 2.930619 3.329778 3.950334 2.413429 18 C 2.564346 3.485022 3.443252 4.582906 2.285995 19 O 3.063204 3.502120 3.064394 4.595484 1.398465 20 H 4.421645 3.475763 3.755202 4.330643 2.153456 21 H 3.755272 3.960601 4.422368 4.918981 3.168739 22 O 4.335535 3.573549 2.934586 4.433806 1.219884 23 O 2.936191 4.418292 4.338223 5.463293 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126940 0.000000 21 H 2.217615 1.120947 2.153449 3.127267 2.363182 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333086 21 22 23 21 H 0.000000 22 O 4.333707 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962242 0.9034986 0.6745570 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3970127505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909228732 A.U. after 5 cycles NFock= 4 Conv=0.49D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004999 -0.000000677 -0.000009027 2 6 -0.000013734 -0.000015287 0.000015057 3 6 -0.000009511 0.000009858 0.000014750 4 6 -0.000005567 0.000001399 -0.000005982 5 1 -0.000000395 0.000000668 -0.000000905 6 1 0.000016652 0.000013052 -0.000006898 7 1 0.000011859 -0.000009471 -0.000003946 8 1 -0.000000509 -0.000000531 -0.000000389 9 6 -0.000025333 0.000002380 -0.000007577 10 1 -0.000002848 0.000000147 0.000000528 11 1 -0.000002799 0.000000307 -0.000001631 12 6 -0.000023500 0.000002324 -0.000009335 13 1 -0.000002508 0.000000378 -0.000001714 14 1 -0.000002530 0.000000201 0.000000186 15 6 0.000006845 -0.000000826 0.000001309 16 6 -0.000000476 -0.000000486 -0.000015608 17 6 -0.000000134 -0.000000136 -0.000015235 18 6 0.000006227 -0.000000322 -0.000000805 19 8 0.000021840 -0.000000960 0.000028706 20 1 -0.000000371 0.000000204 -0.000001193 21 1 -0.000000130 -0.000000304 -0.000001138 22 8 0.000017233 -0.000000240 0.000014336 23 8 0.000014688 -0.000001676 0.000006508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028706 RMS 0.000009318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000773454 Magnitude of analytic gradient = 0.0000774019 Magnitude of difference = 0.0000004140 Angle between gradients (degrees)= 0.3037 Pt 91 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.184830852 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195350 -1.286075 0.035052 2 6 0 -2.408942 -0.663881 0.669964 3 6 0 -2.405083 0.680181 0.667229 4 6 0 -1.187846 1.292785 0.029974 5 1 0 -1.226030 -2.403668 0.051839 6 1 0 -3.198500 -1.304906 1.070684 7 1 0 -3.190929 1.327357 1.065318 8 1 0 -1.212033 2.410595 0.042299 9 6 0 -1.104447 0.762948 -1.408407 10 1 0 -1.975463 1.153407 -1.992706 11 1 0 -0.170783 1.150004 -1.892526 12 6 0 -1.109166 -0.762452 -1.405437 13 1 0 -0.178096 -1.157183 -1.888351 14 1 0 -1.982795 -1.149798 -1.987907 15 6 0 1.339972 -1.146384 0.178021 16 6 0 0.022915 -0.773268 0.817686 17 6 0 0.027230 0.776019 0.814979 18 6 0 1.346621 1.139599 0.174666 19 8 0 2.075456 -0.006013 -0.160093 20 1 0 -0.001102 -1.178311 1.862619 21 1 0 0.004947 1.184858 1.858472 22 8 0 1.873021 -2.214044 -0.075118 23 8 0 1.886046 2.203409 -0.081158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393588 1.344071 0.000000 4 C 2.578876 2.393576 1.504342 0.000000 5 H 1.118139 2.192764 3.358421 3.696715 0.000000 6 H 2.255105 1.093111 2.175513 3.445839 2.477087 7 H 3.445840 2.175509 1.093100 2.255100 4.336878 8 H 3.696715 3.358416 2.192769 1.118139 4.814292 9 C 2.508053 2.838516 2.450871 1.535129 3.489206 10 H 3.266719 3.252730 2.735648 2.175087 4.170683 11 H 3.271052 3.855631 3.430040 2.179635 4.186011 12 C 1.535127 2.450800 2.838404 2.508106 2.197931 13 H 2.179655 3.430014 3.855693 3.271377 2.533028 14 H 2.175086 2.735323 3.252214 3.266496 2.511065 15 C 2.543189 3.811715 4.195366 3.515868 2.860254 16 C 1.536118 2.438794 2.833782 2.520914 2.191937 17 C 2.520956 2.833597 2.438679 1.536128 3.501920 18 C 3.516391 4.195487 3.811687 2.543211 4.380452 19 O 3.517786 4.607778 4.607662 3.517405 4.085765 20 H 2.185828 2.735828 3.265283 3.297464 2.506166 21 H 3.297133 3.264544 2.735325 2.185820 4.201993 22 O 3.207517 4.614472 5.218217 4.655942 3.107441 23 O 4.656716 5.218473 4.614552 3.207864 5.561282 6 7 8 9 10 6 H 0.000000 7 H 2.632279 0.000000 8 H 4.336885 2.477096 0.000000 9 C 3.847983 3.285009 2.197922 0.000000 10 H 4.113816 3.295320 2.510895 1.119167 0.000000 11 H 4.896353 4.231026 2.533148 1.120675 1.807462 12 C 3.284927 3.847814 3.489233 1.525410 2.183088 13 H 4.230904 4.896352 4.186344 2.185263 2.929206 14 H 3.294992 4.113158 4.170396 2.183097 2.303222 15 C 4.628143 5.237915 4.379869 3.483889 4.581835 16 C 3.274777 3.847433 3.501900 2.930254 3.950177 17 C 3.847202 3.274628 2.191950 2.494856 3.469337 18 C 5.237993 4.627945 2.860011 2.942059 3.966602 19 O 5.569251 5.569051 4.085161 3.501624 4.594853 20 H 3.296444 4.133892 4.202400 3.960488 4.919202 21 H 4.132991 3.295910 2.506383 3.475810 4.330657 22 O 5.278231 6.283765 5.560452 4.416498 5.461474 23 O 6.283918 5.278025 3.107452 3.574851 4.434836 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441358 2.941601 2.564087 3.966363 0.000000 16 C 3.328925 2.494794 2.740517 3.469293 1.510969 17 C 2.740376 2.930620 3.329778 3.950334 2.413429 18 C 2.564352 3.485026 3.443255 4.582910 2.285995 19 O 3.063216 3.502128 3.064403 4.595493 1.398465 20 H 4.421647 3.475763 3.755203 4.330643 2.153455 21 H 3.755274 3.960601 4.422369 4.918980 3.168737 22 O 4.335542 3.573556 2.934595 4.433813 1.219884 23 O 2.936198 4.418296 4.338226 5.463297 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126938 0.000000 21 H 2.217615 1.120947 2.153448 3.127265 2.363181 22 O 2.509149 3.624871 3.403881 2.218919 2.887889 23 O 3.624884 2.509124 1.219884 2.218930 4.333085 21 22 23 21 H 0.000000 22 O 4.333706 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962247 0.9034975 0.6745564 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3971301343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909230057 A.U. after 5 cycles NFock= 4 Conv=0.90D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004473 0.000001270 -0.000009248 2 6 0.000013262 0.000009476 0.000001029 3 6 0.000017902 -0.000015553 0.000000681 4 6 -0.000005035 -0.000000557 -0.000006194 5 1 -0.000000329 -0.000000537 -0.000000938 6 1 -0.000010299 -0.000009200 0.000007086 7 1 -0.000015596 0.000013424 0.000010033 8 1 -0.000000429 0.000000685 -0.000000427 9 6 -0.000025413 0.000002218 -0.000007069 10 1 -0.000002936 0.000000194 0.000000448 11 1 -0.000002661 0.000000361 -0.000001666 12 6 -0.000023577 0.000002522 -0.000008849 13 1 -0.000002370 0.000000321 -0.000001753 14 1 -0.000002629 0.000000150 0.000000101 15 6 0.000006938 -0.000000885 0.000001293 16 6 -0.000000890 -0.000000366 -0.000015622 17 6 -0.000000562 -0.000000260 -0.000015241 18 6 0.000006311 -0.000000269 -0.000000825 19 8 0.000021607 -0.000000970 0.000028536 20 1 -0.000000367 0.000000179 -0.000001128 21 1 -0.000000127 -0.000000283 -0.000001071 22 8 0.000017101 -0.000000183 0.000014315 23 8 0.000014569 -0.000001737 0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028536 RMS 0.000009131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000759148 Magnitude of analytic gradient = 0.0000758443 Magnitude of difference = 0.0000004654 Angle between gradients (degrees)= 0.3474 Pt 91 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 46 Maximum DWI gradient std dev = 0.185008036 at pt 369 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035054 2 6 0 -2.408942 -0.663881 0.669965 3 6 0 -2.405082 0.680181 0.667228 4 6 0 -1.187844 1.292785 0.029975 5 1 0 -1.226029 -2.403668 0.051843 6 1 0 -3.198491 -1.304899 1.070685 7 1 0 -3.190935 1.327364 1.065325 8 1 0 -1.212032 2.410595 0.042300 9 6 0 -1.104440 0.762947 -1.408405 10 1 0 -1.975455 1.153407 -1.992708 11 1 0 -0.170774 1.150003 -1.892521 12 6 0 -1.109160 -0.762453 -1.405434 13 1 0 -0.178089 -1.157184 -1.888346 14 1 0 -1.982788 -1.149799 -1.987907 15 6 0 1.339970 -1.146384 0.178020 16 6 0 0.022915 -0.773268 0.817690 17 6 0 0.027230 0.776019 0.814983 18 6 0 1.346619 1.139599 0.174665 19 8 0 2.075452 -0.006012 -0.160100 20 1 0 -0.001100 -1.178312 1.862622 21 1 0 0.004948 1.184860 1.858475 22 8 0 1.873017 -2.214044 -0.075121 23 8 0 1.886043 2.203410 -0.081160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393587 1.344071 0.000000 4 C 2.578876 2.393577 1.504341 0.000000 5 H 1.118139 2.192764 3.358420 3.696714 0.000000 6 H 2.255097 1.093100 2.175504 3.445829 2.477082 7 H 3.445850 2.175518 1.093111 2.255109 4.336888 8 H 3.696715 3.358416 2.192769 1.118139 4.814292 9 C 2.508053 2.838518 2.450871 1.535129 3.489206 10 H 3.266720 3.252733 2.735650 2.175087 4.170684 11 H 3.271051 3.855633 3.430041 2.179635 4.186011 12 C 1.535127 2.450802 2.838403 2.508106 2.197931 13 H 2.179656 3.430015 3.855693 3.271378 2.533028 14 H 2.175086 2.735325 3.252214 3.266496 2.511065 15 C 2.543186 3.811714 4.195364 3.515865 2.860251 16 C 1.536118 2.438795 2.833782 2.520914 2.191937 17 C 2.520956 2.833598 2.438679 1.536128 3.501920 18 C 3.516389 4.195486 3.811685 2.543208 4.380450 19 O 3.517781 4.607775 4.607658 3.517400 4.085761 20 H 2.185829 2.735831 3.265285 3.297465 2.506167 21 H 3.297134 3.264547 2.735327 2.185821 4.201994 22 O 3.207513 4.614470 5.218213 4.655939 3.107437 23 O 4.656714 5.218471 4.614549 3.207861 5.561281 6 7 8 9 10 6 H 0.000000 7 H 2.632279 0.000000 8 H 4.336876 2.477100 0.000000 9 C 3.847976 3.285021 2.197922 0.000000 10 H 4.113813 3.295333 2.510895 1.119167 0.000000 11 H 4.896345 4.231037 2.533149 1.120675 1.807462 12 C 3.284922 3.847826 3.489233 1.525410 2.183088 13 H 4.230899 4.896365 4.186344 2.185263 2.929206 14 H 3.294992 4.113171 4.170396 2.183097 2.303222 15 C 4.628132 5.237923 4.379867 3.483882 4.581827 16 C 3.274766 3.847442 3.501900 2.930253 3.950176 17 C 3.847191 3.274635 2.191951 2.494855 3.469336 18 C 5.237981 4.627950 2.860008 2.942052 3.966594 19 O 5.569237 5.569056 4.085156 3.501610 4.594839 20 H 3.296437 4.133901 4.202402 3.960488 4.919203 21 H 4.132981 3.295916 2.506383 3.475810 4.330657 22 O 5.278220 6.283772 5.560450 4.416489 5.461465 23 O 6.283905 5.278029 3.107448 3.574843 4.434826 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441349 2.941593 2.564077 3.966355 0.000000 16 C 3.328923 2.494793 2.740515 3.469293 1.510969 17 C 2.740374 2.930619 3.329777 3.950333 2.413429 18 C 2.564342 3.485020 3.443249 4.582904 2.285995 19 O 3.063198 3.502115 3.064388 4.595479 1.398465 20 H 4.421645 3.475763 3.755201 4.330643 2.153456 21 H 3.755271 3.960601 4.422368 4.918981 3.168739 22 O 4.335532 3.573546 2.934582 4.433802 1.219884 23 O 2.936187 4.418290 4.338221 5.463290 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168321 3.126941 0.000000 21 H 2.217615 1.120947 2.153449 3.127268 2.363183 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333086 21 22 23 21 H 0.000000 22 O 4.333708 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962245 0.9034995 0.6745576 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3972781508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909228021 A.U. after 5 cycles NFock= 4 Conv=0.86D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004249 0.000001322 -0.000009389 2 6 0.000018408 0.000013979 -0.000001276 3 6 0.000012771 -0.000010794 0.000003626 4 6 -0.000005325 -0.000000484 -0.000006046 5 1 -0.000000316 -0.000000626 -0.000000952 6 1 -0.000015867 -0.000013668 0.000009673 7 1 -0.000010001 0.000008700 0.000006963 8 1 -0.000000451 0.000000590 -0.000000423 9 6 -0.000025549 0.000002200 -0.000007182 10 1 -0.000002987 0.000000203 0.000000437 11 1 -0.000002677 0.000000364 -0.000001680 12 6 -0.000023772 0.000002526 -0.000008837 13 1 -0.000002369 0.000000316 -0.000001770 14 1 -0.000002665 0.000000149 0.000000098 15 6 0.000006893 -0.000000939 0.000001251 16 6 -0.000000992 -0.000000377 -0.000015750 17 6 -0.000000524 -0.000000251 -0.000015352 18 6 0.000006281 -0.000000229 -0.000000858 19 8 0.000021953 -0.000000962 0.000028790 20 1 -0.000000368 0.000000182 -0.000001139 21 1 -0.000000121 -0.000000283 -0.000001081 22 8 0.000017234 -0.000000185 0.000014359 23 8 0.000014692 -0.000001733 0.000006539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028790 RMS 0.000009175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000762034 Magnitude of analytic gradient = 0.0000762168 Magnitude of difference = 0.0000001801 Angle between gradients (degrees)= 0.1350 Pt 91 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 241 Maximum DWI gradient std dev = 0.184732227 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035054 2 6 0 -2.408942 -0.663881 0.669965 3 6 0 -2.405082 0.680181 0.667228 4 6 0 -1.187845 1.292785 0.029975 5 1 0 -1.226029 -2.403668 0.051842 6 1 0 -3.198495 -1.304903 1.070689 7 1 0 -3.190930 1.327359 1.065321 8 1 0 -1.212032 2.410595 0.042299 9 6 0 -1.104441 0.762947 -1.408406 10 1 0 -1.975456 1.153407 -1.992708 11 1 0 -0.170776 1.150003 -1.892522 12 6 0 -1.109161 -0.762453 -1.405435 13 1 0 -0.178090 -1.157184 -1.888347 14 1 0 -1.982789 -1.149799 -1.987907 15 6 0 1.339971 -1.146384 0.178020 16 6 0 0.022915 -0.773268 0.817689 17 6 0 0.027230 0.776019 0.814982 18 6 0 1.346619 1.139599 0.174665 19 8 0 2.075453 -0.006012 -0.160098 20 1 0 -0.001100 -1.178312 1.862622 21 1 0 0.004948 1.184859 1.858474 22 8 0 1.873018 -2.214044 -0.075121 23 8 0 1.886043 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393588 1.344071 0.000000 4 C 2.578876 2.393576 1.504341 0.000000 5 H 1.118139 2.192764 3.358421 3.696715 0.000000 6 H 2.255102 1.093107 2.175510 3.445836 2.477085 7 H 3.445842 2.175511 1.093103 2.255103 4.336880 8 H 3.696715 3.358416 2.192769 1.118139 4.814292 9 C 2.508053 2.838518 2.450872 1.535129 3.489206 10 H 3.266720 3.252733 2.735650 2.175087 4.170684 11 H 3.271051 3.855632 3.430041 2.179635 4.186011 12 C 1.535127 2.450801 2.838404 2.508106 2.197931 13 H 2.179655 3.430015 3.855693 3.271377 2.533028 14 H 2.175086 2.735325 3.252215 3.266496 2.511065 15 C 2.543187 3.811714 4.195365 3.515866 2.860252 16 C 1.536118 2.438794 2.833782 2.520914 2.191937 17 C 2.520956 2.833597 2.438679 1.536128 3.501920 18 C 3.516389 4.195486 3.811686 2.543208 4.380450 19 O 3.517783 4.607775 4.607660 3.517402 4.085763 20 H 2.185829 2.735830 3.265285 3.297465 2.506167 21 H 3.297134 3.264546 2.735326 2.185820 4.201994 22 O 3.207513 4.614470 5.218214 4.655939 3.107438 23 O 4.656715 5.218471 4.614549 3.207861 5.561281 6 7 8 9 10 6 H 0.000000 7 H 2.632278 0.000000 8 H 4.336882 2.477097 0.000000 9 C 3.847983 3.285014 2.197922 0.000000 10 H 4.113819 3.295327 2.510895 1.119167 0.000000 11 H 4.896352 4.231031 2.533149 1.120675 1.807462 12 C 3.284928 3.847819 3.489233 1.525410 2.183088 13 H 4.230904 4.896357 4.186344 2.185263 2.929206 14 H 3.294996 4.113164 4.170396 2.183097 2.303222 15 C 4.628137 5.237916 4.379867 3.483883 4.581828 16 C 3.274771 3.847435 3.501900 2.930253 3.950176 17 C 3.847196 3.274629 2.191951 2.494855 3.469336 18 C 5.237987 4.627945 2.860009 2.942054 3.966596 19 O 5.569244 5.569050 4.085158 3.501614 4.594842 20 H 3.296439 4.133894 4.202401 3.960488 4.919203 21 H 4.132985 3.295911 2.506383 3.475810 4.330657 22 O 5.278225 6.283765 5.560450 4.416490 5.461466 23 O 6.283911 5.278024 3.107449 3.574845 4.434828 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441350 2.941595 2.564079 3.966357 0.000000 16 C 3.328923 2.494793 2.740515 3.469293 1.510969 17 C 2.740374 2.930619 3.329777 3.950333 2.413429 18 C 2.564344 3.485022 3.443250 4.582905 2.285995 19 O 3.063203 3.502119 3.064392 4.595483 1.398465 20 H 4.421645 3.475763 3.755201 4.330643 2.153456 21 H 3.755272 3.960601 4.422368 4.918981 3.168739 22 O 4.335533 3.573548 2.934584 4.433804 1.219884 23 O 2.936189 4.418291 4.338222 5.463292 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126940 0.000000 21 H 2.217615 1.120947 2.153449 3.127267 2.363182 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333086 21 22 23 21 H 0.000000 22 O 4.333707 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962245 0.9034991 0.6745573 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3972468361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909228503 A.U. after 5 cycles NFock= 4 Conv=0.30D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004411 0.000001300 -0.000009304 2 6 0.000015123 0.000011024 0.000000423 3 6 0.000016644 -0.000014325 0.000001604 4 6 -0.000005126 -0.000000551 -0.000006169 5 1 -0.000000326 -0.000000574 -0.000000945 6 1 -0.000012279 -0.000010714 0.000007804 7 1 -0.000014177 0.000012183 0.000009128 8 1 -0.000000438 0.000000666 -0.000000429 9 6 -0.000025547 0.000002204 -0.000007128 10 1 -0.000002973 0.000000198 0.000000446 11 1 -0.000002680 0.000000364 -0.000001683 12 6 -0.000023728 0.000002520 -0.000008864 13 1 -0.000002383 0.000000319 -0.000001770 14 1 -0.000002658 0.000000149 0.000000102 15 6 0.000006943 -0.000000897 0.000001263 16 6 -0.000000912 -0.000000368 -0.000015712 17 6 -0.000000540 -0.000000259 -0.000015328 18 6 0.000006329 -0.000000264 -0.000000852 19 8 0.000021774 -0.000000961 0.000028721 20 1 -0.000000370 0.000000183 -0.000001137 21 1 -0.000000128 -0.000000284 -0.000001079 22 8 0.000017202 -0.000000178 0.000014363 23 8 0.000014659 -0.000001737 0.000006543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028721 RMS 0.000009169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000761754 Magnitude of analytic gradient = 0.0000761617 Magnitude of difference = 0.0000000846 Angle between gradients (degrees)= 0.0628 Pt 91 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 242 Maximum DWI gradient std dev = 0.184805549 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035054 2 6 0 -2.408939 -0.663878 0.669962 3 6 0 -2.405079 0.680178 0.667226 4 6 0 -1.187844 1.292785 0.029975 5 1 0 -1.226029 -2.403669 0.051843 6 1 0 -3.198533 -1.304934 1.070705 7 1 0 -3.190966 1.327389 1.065339 8 1 0 -1.212032 2.410596 0.042300 9 6 0 -1.104439 0.762947 -1.408405 10 1 0 -1.975454 1.153407 -1.992708 11 1 0 -0.170773 1.150003 -1.892521 12 6 0 -1.109159 -0.762453 -1.405434 13 1 0 -0.178088 -1.157185 -1.888345 14 1 0 -1.982787 -1.149799 -1.987907 15 6 0 1.339970 -1.146384 0.178020 16 6 0 0.022915 -0.773268 0.817690 17 6 0 0.027230 0.776019 0.814983 18 6 0 1.346619 1.139599 0.174665 19 8 0 2.075451 -0.006012 -0.160100 20 1 0 -0.001100 -1.178312 1.862623 21 1 0 0.004948 1.184860 1.858475 22 8 0 1.873017 -2.214044 -0.075122 23 8 0 1.886042 2.203410 -0.081160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393584 1.344065 0.000000 4 C 2.578876 2.393572 1.504339 0.000000 5 H 1.118141 2.192765 3.358418 3.696716 0.000000 6 H 2.255144 1.093163 2.175554 3.445886 2.477110 7 H 3.445891 2.175554 1.093157 2.255143 4.336928 8 H 3.696716 3.358413 2.192770 1.118141 4.814295 9 C 2.508053 2.838513 2.450869 1.535129 3.489207 10 H 3.266720 3.252730 2.735649 2.175087 4.170685 11 H 3.271051 3.855628 3.430038 2.179635 4.186012 12 C 1.535127 2.450798 2.838400 2.508105 2.197932 13 H 2.179656 3.430012 3.855689 3.271378 2.533029 14 H 2.175087 2.735323 3.252212 3.266496 2.511066 15 C 2.543186 3.811710 4.195360 3.515865 2.860252 16 C 1.536118 2.438791 2.833779 2.520914 2.191938 17 C 2.520956 2.833593 2.438677 1.536128 3.501922 18 C 3.516388 4.195481 3.811682 2.543207 4.380451 19 O 3.517781 4.607770 4.607655 3.517400 4.085762 20 H 2.185829 2.735830 3.265283 3.297465 2.506167 21 H 3.297134 3.264543 2.735326 2.185821 4.201995 22 O 3.207512 4.614467 5.218209 4.655938 3.107437 23 O 4.656714 5.218466 4.614547 3.207860 5.561282 6 7 8 9 10 6 H 0.000000 7 H 2.632339 0.000000 8 H 4.336931 2.477121 0.000000 9 C 3.848031 3.285056 2.197924 0.000000 10 H 4.113862 3.295359 2.510896 1.119167 0.000000 11 H 4.896402 4.231071 2.533149 1.120675 1.807462 12 C 3.284970 3.847866 3.489235 1.525410 2.183089 13 H 4.230945 4.896406 4.186346 2.185263 2.929206 14 H 3.295028 4.113206 4.170398 2.183097 2.303222 15 C 4.628178 5.237964 4.379868 3.483881 4.581826 16 C 3.274815 3.847482 3.501901 2.930253 3.950176 17 C 3.847246 3.274671 2.191952 2.494855 3.469336 18 C 5.238037 4.627984 2.860008 2.942051 3.966594 19 O 5.569290 5.569094 4.085157 3.501609 4.594838 20 H 3.296474 4.133938 4.202403 3.960488 4.919203 21 H 4.133031 3.295944 2.506384 3.475810 4.330657 22 O 5.278259 6.283814 5.560450 4.416488 5.461464 23 O 6.283961 5.278057 3.107448 3.574842 4.434825 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441348 2.941592 2.564075 3.966354 0.000000 16 C 3.328923 2.494793 2.740515 3.469293 1.510969 17 C 2.740374 2.930619 3.329777 3.950333 2.413429 18 C 2.564341 3.485019 3.443248 4.582903 2.285995 19 O 3.063197 3.502114 3.064387 4.595478 1.398465 20 H 4.421645 3.475763 3.755201 4.330644 2.153457 21 H 3.755271 3.960601 4.422368 4.918981 3.168739 22 O 4.335531 3.573545 2.934580 4.433801 1.219884 23 O 2.936185 4.418289 4.338219 5.463290 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168321 3.126941 0.000000 21 H 2.217615 1.120947 2.153449 3.127268 2.363183 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333087 21 22 23 21 H 0.000000 22 O 4.333708 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962242 0.9034995 0.6745575 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3970780993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909227799 A.U. after 5 cycles NFock= 4 Conv=0.54D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004960 -0.000000673 -0.000009076 2 6 -0.000012876 -0.000014509 0.000014615 3 6 -0.000010578 0.000010876 0.000015431 4 6 -0.000005634 0.000001421 -0.000005955 5 1 -0.000000396 0.000000656 -0.000000910 6 1 0.000015726 0.000012268 -0.000006361 7 1 0.000013008 -0.000010474 -0.000004668 8 1 -0.000000513 -0.000000553 -0.000000388 9 6 -0.000025404 0.000002393 -0.000007607 10 1 -0.000002856 0.000000146 0.000000531 11 1 -0.000002811 0.000000307 -0.000001634 12 6 -0.000023579 0.000002339 -0.000009354 13 1 -0.000002514 0.000000378 -0.000001720 14 1 -0.000002541 0.000000201 0.000000185 15 6 0.000006852 -0.000000838 0.000001298 16 6 -0.000000491 -0.000000493 -0.000015661 17 6 -0.000000124 -0.000000135 -0.000015277 18 6 0.000006230 -0.000000316 -0.000000810 19 8 0.000021943 -0.000000968 0.000028807 20 1 -0.000000373 0.000000204 -0.000001198 21 1 -0.000000130 -0.000000306 -0.000001141 22 8 0.000017279 -0.000000243 0.000014360 23 8 0.000014739 -0.000001681 0.000006533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028807 RMS 0.000009340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000775086 Magnitude of analytic gradient = 0.0000775879 Magnitude of difference = 0.0000004529 Angle between gradients (degrees)= 0.3294 Pt 91 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 241 Maximum DWI gradient std dev = 0.184705011 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035054 2 6 0 -2.408940 -0.663879 0.669961 3 6 0 -2.405080 0.680178 0.667225 4 6 0 -1.187844 1.292785 0.029975 5 1 0 -1.226029 -2.403669 0.051842 6 1 0 -3.198533 -1.304930 1.070695 7 1 0 -3.190974 1.327392 1.065333 8 1 0 -1.212032 2.410596 0.042300 9 6 0 -1.104440 0.762947 -1.408405 10 1 0 -1.975454 1.153407 -1.992708 11 1 0 -0.170774 1.150003 -1.892521 12 6 0 -1.109160 -0.762453 -1.405434 13 1 0 -0.178089 -1.157184 -1.888346 14 1 0 -1.982787 -1.149799 -1.987907 15 6 0 1.339970 -1.146384 0.178021 16 6 0 0.022915 -0.773268 0.817690 17 6 0 0.027229 0.776019 0.814983 18 6 0 1.346619 1.139599 0.174666 19 8 0 2.075452 -0.006012 -0.160098 20 1 0 -0.001101 -1.178312 1.862622 21 1 0 0.004948 1.184860 1.858475 22 8 0 1.873017 -2.214044 -0.075121 23 8 0 1.886043 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393583 1.344065 0.000000 4 C 2.578876 2.393572 1.504339 0.000000 5 H 1.118141 2.192765 3.358418 3.696716 0.000000 6 H 2.255139 1.093157 2.175548 3.445880 2.477107 7 H 3.445897 2.175559 1.093163 2.255148 4.336933 8 H 3.696716 3.358414 2.192770 1.118141 4.814295 9 C 2.508053 2.838513 2.450868 1.535129 3.489207 10 H 3.266720 3.252729 2.735647 2.175087 4.170685 11 H 3.271052 3.855628 3.430038 2.179636 4.186013 12 C 1.535127 2.450798 2.838399 2.508105 2.197932 13 H 2.179656 3.430012 3.855688 3.271378 2.533029 14 H 2.175087 2.735322 3.252210 3.266496 2.511066 15 C 2.543186 3.811711 4.195360 3.515865 2.860252 16 C 1.536118 2.438792 2.833779 2.520913 2.191938 17 C 2.520956 2.833594 2.438677 1.536128 3.501922 18 C 3.516388 4.195482 3.811683 2.543208 4.380451 19 O 3.517782 4.607772 4.607655 3.517400 4.085763 20 H 2.185829 2.735831 3.265283 3.297465 2.506167 21 H 3.297134 3.264544 2.735327 2.185821 4.201995 22 O 3.207512 4.614468 5.218210 4.655939 3.107437 23 O 4.656714 5.218467 4.614547 3.207861 5.561282 6 7 8 9 10 6 H 0.000000 7 H 2.632339 0.000000 8 H 4.336925 2.477123 0.000000 9 C 3.848023 3.285057 2.197924 0.000000 10 H 4.113853 3.295357 2.510896 1.119167 0.000000 11 H 4.896394 4.231073 2.533150 1.120675 1.807462 12 C 3.284963 3.847869 3.489235 1.525410 2.183089 13 H 4.230938 4.896409 4.186346 2.185263 2.929206 14 H 3.295019 4.113206 4.170398 2.183097 2.303222 15 C 4.628176 5.237972 4.379868 3.483882 4.581827 16 C 3.274813 3.847490 3.501901 2.930253 3.950176 17 C 3.847243 3.274679 2.191952 2.494855 3.469336 18 C 5.238033 4.627991 2.860008 2.942052 3.966595 19 O 5.569287 5.569102 4.085158 3.501612 4.594840 20 H 3.296475 4.133946 4.202403 3.960488 4.919203 21 H 4.133030 3.295952 2.506384 3.475810 4.330657 22 O 5.278257 6.283821 5.560451 4.416489 5.461465 23 O 6.283958 5.278063 3.107448 3.574843 4.434826 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441349 2.941593 2.564077 3.966355 0.000000 16 C 3.328923 2.494793 2.740515 3.469293 1.510969 17 C 2.740374 2.930619 3.329777 3.950333 2.413429 18 C 2.564342 3.485020 3.443249 4.582904 2.285995 19 O 3.063200 3.502116 3.064390 4.595481 1.398465 20 H 4.421645 3.475763 3.755201 4.330643 2.153456 21 H 3.755272 3.960601 4.422368 4.918981 3.168739 22 O 4.335532 3.573546 2.934582 4.433802 1.219884 23 O 2.936187 4.418289 4.338220 5.463290 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168321 3.126941 0.000000 21 H 2.217615 1.120947 2.153449 3.127268 2.363183 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333087 21 22 23 21 H 0.000000 22 O 4.333708 0.000000 23 O 2.887585 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962245 0.9034992 0.6745572 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3970544668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909228016 A.U. after 5 cycles NFock= 4 Conv=0.27D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004811 -0.000000638 -0.000009169 2 6 -0.000010092 -0.000011911 0.000012924 3 6 -0.000013446 0.000013383 0.000016600 4 6 -0.000005766 0.000001456 -0.000005899 5 1 -0.000000385 0.000000604 -0.000000912 6 1 0.000012685 0.000009692 -0.000004582 7 1 0.000016103 -0.000012963 -0.000005989 8 1 -0.000000520 -0.000000601 -0.000000383 9 6 -0.000025348 0.000002394 -0.000007638 10 1 -0.000002837 0.000000145 0.000000531 11 1 -0.000002808 0.000000304 -0.000001626 12 6 -0.000023556 0.000002334 -0.000009317 13 1 -0.000002502 0.000000376 -0.000001717 14 1 -0.000002523 0.000000202 0.000000187 15 6 0.000006883 -0.000000823 0.000001338 16 6 -0.000000516 -0.000000489 -0.000015634 17 6 -0.000000081 -0.000000142 -0.000015237 18 6 0.000006270 -0.000000350 -0.000000781 19 8 0.000021813 -0.000000957 0.000028742 20 1 -0.000000376 0.000000204 -0.000001194 21 1 -0.000000132 -0.000000305 -0.000001135 22 8 0.000017242 -0.000000237 0.000014355 23 8 0.000014704 -0.000001677 0.000006537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028742 RMS 0.000009319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000774541 Magnitude of analytic gradient = 0.0000774060 Magnitude of difference = 0.0000001017 Angle between gradients (degrees)= 0.0663 Pt 91 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.184728226 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035055 2 6 0 -2.408940 -0.663878 0.669961 3 6 0 -2.405080 0.680178 0.667224 4 6 0 -1.187844 1.292785 0.029975 5 1 0 -1.226029 -2.403669 0.051843 6 1 0 -3.198533 -1.304931 1.070696 7 1 0 -3.190974 1.327392 1.065332 8 1 0 -1.212031 2.410596 0.042300 9 6 0 -1.104439 0.762947 -1.408405 10 1 0 -1.975453 1.153407 -1.992708 11 1 0 -0.170773 1.150003 -1.892521 12 6 0 -1.109159 -0.762453 -1.405434 13 1 0 -0.178088 -1.157185 -1.888345 14 1 0 -1.982787 -1.149799 -1.987907 15 6 0 1.339970 -1.146384 0.178020 16 6 0 0.022915 -0.773267 0.817691 17 6 0 0.027230 0.776019 0.814984 18 6 0 1.346619 1.139599 0.174666 19 8 0 2.075452 -0.006012 -0.160100 20 1 0 -0.001100 -1.178312 1.862623 21 1 0 0.004948 1.184860 1.858475 22 8 0 1.873017 -2.214044 -0.075121 23 8 0 1.886042 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393583 1.344065 0.000000 4 C 2.578876 2.393572 1.504339 0.000000 5 H 1.118141 2.192765 3.358418 3.696716 0.000000 6 H 2.255140 1.093158 2.175549 3.445881 2.477107 7 H 3.445896 2.175558 1.093163 2.255147 4.336933 8 H 3.696716 3.358414 2.192770 1.118141 4.814295 9 C 2.508053 2.838513 2.450868 1.535129 3.489207 10 H 3.266720 3.252729 2.735647 2.175087 4.170685 11 H 3.271052 3.855628 3.430038 2.179636 4.186013 12 C 1.535127 2.450798 2.838399 2.508105 2.197932 13 H 2.179656 3.430012 3.855688 3.271378 2.533029 14 H 2.175087 2.735322 3.252210 3.266496 2.511066 15 C 2.543186 3.811711 4.195360 3.515865 2.860251 16 C 1.536118 2.438792 2.833779 2.520913 2.191938 17 C 2.520956 2.833594 2.438677 1.536128 3.501922 18 C 3.516388 4.195482 3.811682 2.543207 4.380451 19 O 3.517781 4.607771 4.607655 3.517400 4.085762 20 H 2.185829 2.735832 3.265284 3.297465 2.506167 21 H 3.297134 3.264545 2.735327 2.185821 4.201995 22 O 3.207512 4.614468 5.218209 4.655938 3.107437 23 O 4.656714 5.218467 4.614547 3.207860 5.561282 6 7 8 9 10 6 H 0.000000 7 H 2.632339 0.000000 8 H 4.336926 2.477123 0.000000 9 C 3.848024 3.285057 2.197924 0.000000 10 H 4.113854 3.295356 2.510896 1.119167 0.000000 11 H 4.896395 4.231072 2.533150 1.120675 1.807462 12 C 3.284963 3.847868 3.489235 1.525410 2.183089 13 H 4.230939 4.896408 4.186346 2.185263 2.929206 14 H 3.295020 4.113205 4.170398 2.183097 2.303222 15 C 4.628177 5.237971 4.379867 3.483881 4.581826 16 C 3.274814 3.847490 3.501901 2.930253 3.950176 17 C 3.847244 3.274679 2.191952 2.494855 3.469336 18 C 5.238034 4.627991 2.860008 2.942051 3.966594 19 O 5.569287 5.569101 4.085157 3.501610 4.594838 20 H 3.296476 4.133947 4.202403 3.960488 4.919203 21 H 4.133030 3.295953 2.506384 3.475810 4.330657 22 O 5.278258 6.283821 5.560450 4.416488 5.461464 23 O 6.283958 5.278062 3.107448 3.574842 4.434825 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441348 2.941592 2.564076 3.966354 0.000000 16 C 3.328923 2.494793 2.740515 3.469293 1.510969 17 C 2.740374 2.930619 3.329777 3.950333 2.413429 18 C 2.564341 3.485019 3.443249 4.582903 2.285995 19 O 3.063197 3.502114 3.064388 4.595479 1.398465 20 H 4.421645 3.475763 3.755201 4.330644 2.153457 21 H 3.755272 3.960601 4.422368 4.918981 3.168739 22 O 4.335531 3.573544 2.934580 4.433800 1.219884 23 O 2.936186 4.418289 4.338220 5.463290 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168321 3.126941 0.000000 21 H 2.217615 1.120947 2.153449 3.127268 2.363183 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333087 21 22 23 21 H 0.000000 22 O 4.333708 0.000000 23 O 2.887585 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962245 0.9034994 0.6745574 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3970741209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909227695 A.U. after 4 cycles NFock= 3 Conv=0.51D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004844 -0.000000644 -0.000009152 2 6 -0.000010520 -0.000012304 0.000013170 3 6 -0.000013133 0.000013089 0.000016420 4 6 -0.000005761 0.000001452 -0.000005908 5 1 -0.000000387 0.000000613 -0.000000912 6 1 0.000013155 0.000010081 -0.000004841 7 1 0.000015767 -0.000012669 -0.000005787 8 1 -0.000000520 -0.000000597 -0.000000384 9 6 -0.000025363 0.000002389 -0.000007638 10 1 -0.000002842 0.000000146 0.000000528 11 1 -0.000002805 0.000000305 -0.000001625 12 6 -0.000023568 0.000002333 -0.000009324 13 1 -0.000002501 0.000000376 -0.000001716 14 1 -0.000002527 0.000000202 0.000000186 15 6 0.000006856 -0.000000839 0.000001319 16 6 -0.000000527 -0.000000492 -0.000015648 17 6 -0.000000101 -0.000000138 -0.000015256 18 6 0.000006241 -0.000000329 -0.000000795 19 8 0.000021901 -0.000000959 0.000028787 20 1 -0.000000374 0.000000204 -0.000001195 21 1 -0.000000131 -0.000000304 -0.000001136 22 8 0.000017262 -0.000000238 0.000014365 23 8 0.000014722 -0.000001676 0.000006543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028787 RMS 0.000009330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000774911 Magnitude of analytic gradient = 0.0000774977 Magnitude of difference = 0.0000000307 Angle between gradients (degrees)= 0.0222 Pt 91 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.184681804 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195350 -1.286075 0.035052 2 6 0 -2.408942 -0.663881 0.669964 3 6 0 -2.405079 0.680178 0.667227 4 6 0 -1.187846 1.292785 0.029973 5 1 0 -1.226030 -2.403668 0.051840 6 1 0 -3.198501 -1.304907 1.070686 7 1 0 -3.190974 1.327394 1.065339 8 1 0 -1.212033 2.410596 0.042298 9 6 0 -1.104447 0.762948 -1.408407 10 1 0 -1.975463 1.153407 -1.992707 11 1 0 -0.170783 1.150004 -1.892527 12 6 0 -1.109166 -0.762452 -1.405437 13 1 0 -0.178096 -1.157184 -1.888351 14 1 0 -1.982796 -1.149798 -1.987906 15 6 0 1.339972 -1.146384 0.178021 16 6 0 0.022915 -0.773268 0.817686 17 6 0 0.027229 0.776019 0.814979 18 6 0 1.346621 1.139599 0.174666 19 8 0 2.075457 -0.006012 -0.160093 20 1 0 -0.001102 -1.178311 1.862619 21 1 0 0.004947 1.184859 1.858471 22 8 0 1.873021 -2.214044 -0.075118 23 8 0 1.886046 2.203409 -0.081158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393583 1.344067 0.000000 4 C 2.578876 2.393576 1.504339 0.000000 5 H 1.118140 2.192765 3.358417 3.696715 0.000000 6 H 2.255107 1.093113 2.175513 3.445841 2.477088 7 H 3.445900 2.175562 1.093166 2.255151 4.336935 8 H 3.696716 3.358417 2.192770 1.118141 4.814294 9 C 2.508053 2.838516 2.450868 1.535129 3.489206 10 H 3.266719 3.252730 2.735647 2.175087 4.170684 11 H 3.271052 3.855631 3.430037 2.179635 4.186012 12 C 1.535127 2.450800 2.838399 2.508105 2.197931 13 H 2.179656 3.430014 3.855688 3.271377 2.533028 14 H 2.175087 2.735323 3.252210 3.266496 2.511065 15 C 2.543190 3.811715 4.195362 3.515868 2.860254 16 C 1.536118 2.438793 2.833778 2.520913 2.191938 17 C 2.520956 2.833597 2.438676 1.536128 3.501921 18 C 3.516391 4.195487 3.811684 2.543211 4.380452 19 O 3.517786 4.607777 4.607658 3.517405 4.085766 20 H 2.185828 2.735828 3.265280 3.297464 2.506167 21 H 3.297133 3.264544 2.735323 2.185820 4.201993 22 O 3.207517 4.614472 5.218212 4.655942 3.107442 23 O 4.656716 5.218472 4.614549 3.207864 5.561283 6 7 8 9 10 6 H 0.000000 7 H 2.632316 0.000000 8 H 4.336888 2.477125 0.000000 9 C 3.847985 3.285059 2.197923 0.000000 10 H 4.113818 3.295358 2.510895 1.119167 0.000000 11 H 4.896355 4.231075 2.533149 1.120675 1.807462 12 C 3.284929 3.847871 3.489234 1.525410 2.183089 13 H 4.230906 4.896411 4.186345 2.185263 2.929206 14 H 3.294994 4.113208 4.170398 2.183097 2.303222 15 C 4.628144 5.237975 4.379870 3.483889 4.581835 16 C 3.274778 3.847492 3.501901 2.930254 3.950177 17 C 3.847203 3.274680 2.191951 2.494856 3.469337 18 C 5.237995 4.627994 2.860011 2.942060 3.966603 19 O 5.569252 5.569107 4.085162 3.501624 4.594854 20 H 3.296444 4.133944 4.202401 3.960488 4.919202 21 H 4.132991 3.295950 2.506383 3.475810 4.330657 22 O 5.278232 6.283826 5.560453 4.416498 5.461475 23 O 6.283919 5.278067 3.107452 3.574852 4.434837 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441358 2.941601 2.564087 3.966363 0.000000 16 C 3.328925 2.494794 2.740517 3.469294 1.510969 17 C 2.740376 2.930620 3.329778 3.950334 2.413429 18 C 2.564353 3.485027 3.443256 4.582911 2.285995 19 O 3.063216 3.502128 3.064404 4.595494 1.398465 20 H 4.421647 3.475763 3.755203 4.330643 2.153455 21 H 3.755274 3.960601 4.422369 4.918980 3.168738 22 O 4.335542 3.573556 2.934595 4.433813 1.219884 23 O 2.936199 4.418296 4.338227 5.463298 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126938 0.000000 21 H 2.217615 1.120947 2.153448 3.127265 2.363181 22 O 2.509149 3.624871 3.403881 2.218919 2.887889 23 O 3.624884 2.509124 1.219884 2.218930 4.333085 21 22 23 21 H 0.000000 22 O 4.333706 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962245 0.9034972 0.6745563 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3969868944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909230166 A.U. after 6 cycles NFock= 5 Conv=0.46D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004064 0.000000228 -0.000009490 2 6 0.000010902 0.000007048 0.000002262 3 6 -0.000013985 0.000013678 0.000016767 4 6 -0.000006096 0.000000850 -0.000005651 5 1 -0.000000325 -0.000000038 -0.000000939 6 1 -0.000009204 -0.000008245 0.000006491 7 1 0.000017561 -0.000014134 -0.000006717 8 1 -0.000000524 -0.000000340 -0.000000377 9 6 -0.000025198 0.000002320 -0.000007533 10 1 -0.000002857 0.000000164 0.000000501 11 1 -0.000002772 0.000000317 -0.000001623 12 6 -0.000023535 0.000002391 -0.000008953 13 1 -0.000002426 0.000000349 -0.000001734 14 1 -0.000002546 0.000000187 0.000000162 15 6 0.000006856 -0.000000882 0.000001300 16 6 -0.000000797 -0.000000449 -0.000015598 17 6 -0.000000108 -0.000000195 -0.000015157 18 6 0.000006268 -0.000000349 -0.000000818 19 8 0.000021632 -0.000000925 0.000028560 20 1 -0.000000374 0.000000196 -0.000001168 21 1 -0.000000127 -0.000000294 -0.000001103 22 8 0.000017127 -0.000000194 0.000014317 23 8 0.000014592 -0.000001687 0.000006500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028560 RMS 0.000009122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000757894 Magnitude of analytic gradient = 0.0000757759 Magnitude of difference = 0.0000002587 Angle between gradients (degrees)= 0.1954 Pt 91 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.185017037 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195350 -1.286075 0.035052 2 6 0 -2.408939 -0.663879 0.669964 3 6 0 -2.405082 0.680181 0.667229 4 6 0 -1.187846 1.292785 0.029973 5 1 0 -1.226030 -2.403669 0.051840 6 1 0 -3.198530 -1.304933 1.070708 7 1 0 -3.190933 1.327360 1.065319 8 1 0 -1.212034 2.410595 0.042297 9 6 0 -1.104447 0.762947 -1.408408 10 1 0 -1.975464 1.153407 -1.992707 11 1 0 -0.170783 1.150003 -1.892527 12 6 0 -1.109167 -0.762453 -1.405436 13 1 0 -0.178098 -1.157184 -1.888352 14 1 0 -1.982797 -1.149799 -1.987905 15 6 0 1.339972 -1.146384 0.178021 16 6 0 0.022915 -0.773267 0.817686 17 6 0 0.027229 0.776019 0.814978 18 6 0 1.346621 1.139599 0.174665 19 8 0 2.075457 -0.006012 -0.160093 20 1 0 -0.001101 -1.178311 1.862619 21 1 0 0.004947 1.184859 1.858471 22 8 0 1.873021 -2.214044 -0.075118 23 8 0 1.886046 2.203410 -0.081158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393588 1.344068 0.000000 4 C 2.578876 2.393572 1.504341 0.000000 5 H 1.118141 2.192765 3.358422 3.696716 0.000000 6 H 2.255143 1.093161 2.175553 3.445884 2.477109 7 H 3.445844 2.175511 1.093104 2.255104 4.336883 8 H 3.696715 3.358413 2.192769 1.118140 4.814294 9 C 2.508053 2.838514 2.450871 1.535129 3.489207 10 H 3.266720 3.252729 2.735649 2.175087 4.170685 11 H 3.271051 3.855628 3.430040 2.179635 4.186012 12 C 1.535127 2.450798 2.838403 2.508105 2.197931 13 H 2.179655 3.430012 3.855692 3.271377 2.533028 14 H 2.175086 2.735322 3.252213 3.266496 2.511065 15 C 2.543190 3.811713 4.195366 3.515868 2.860255 16 C 1.536118 2.438791 2.833782 2.520914 2.191938 17 C 2.520956 2.833593 2.438679 1.536128 3.501921 18 C 3.516391 4.195483 3.811687 2.543211 4.380453 19 O 3.517786 4.607774 4.607662 3.517406 4.085766 20 H 2.185828 2.735826 3.265283 3.297464 2.506167 21 H 3.297133 3.264540 2.735324 2.185820 4.201994 22 O 3.207517 4.614471 5.218216 4.655942 3.107442 23 O 4.656717 5.218469 4.614552 3.207865 5.561284 6 7 8 9 10 6 H 0.000000 7 H 2.632309 0.000000 8 H 4.336928 2.477098 0.000000 9 C 3.848028 3.285012 2.197923 0.000000 10 H 4.113859 3.295322 2.510895 1.119167 0.000000 11 H 4.896399 4.231030 2.533149 1.120675 1.807462 12 C 3.284968 3.847817 3.489233 1.525410 2.183089 13 H 4.230943 4.896356 4.186345 2.185263 2.929206 14 H 3.295025 4.113160 4.170397 2.183097 2.303222 15 C 4.628178 5.237920 4.379869 3.483890 4.581835 16 C 3.274812 3.847437 3.501900 2.930255 3.950177 17 C 3.847243 3.274632 2.191951 2.494856 3.469337 18 C 5.238036 4.627949 2.860011 2.942061 3.966603 19 O 5.569291 5.569055 4.085162 3.501625 4.594854 20 H 3.296468 4.133896 4.202401 3.960488 4.919202 21 H 4.133025 3.295913 2.506383 3.475810 4.330657 22 O 5.278260 6.283770 5.560453 4.416498 5.461475 23 O 6.283961 5.278028 3.107453 3.574853 4.434838 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441358 2.941602 2.564088 3.966364 0.000000 16 C 3.328925 2.494794 2.740517 3.469294 1.510969 17 C 2.740376 2.930620 3.329779 3.950334 2.413429 18 C 2.564354 3.485027 3.443257 4.582911 2.285995 19 O 3.063216 3.502129 3.064406 4.595494 1.398465 20 H 4.421647 3.475763 3.755203 4.330643 2.153455 21 H 3.755274 3.960601 4.422369 4.918980 3.168738 22 O 4.335542 3.573557 2.934597 4.433814 1.219884 23 O 2.936200 4.418298 4.338229 5.463299 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168319 3.126938 0.000000 21 H 2.217615 1.120947 2.153448 3.127265 2.363181 22 O 2.509149 3.624871 3.403881 2.218919 2.887889 23 O 3.624884 2.509124 1.219884 2.218930 4.333085 21 22 23 21 H 0.000000 22 O 4.333706 0.000000 23 O 2.887583 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962244 0.9034972 0.6745562 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3970068582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909230336 A.U. after 5 cycles NFock= 4 Conv=0.80D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005251 0.000000174 -0.000008811 2 6 -0.000010657 -0.000012246 0.000013338 3 6 0.000014630 -0.000012350 0.000002338 4 6 -0.000004764 0.000000287 -0.000006343 5 1 -0.000000392 0.000000248 -0.000000902 6 1 0.000014471 0.000011201 -0.000005728 7 1 -0.000013185 0.000011406 0.000008870 8 1 -0.000000436 0.000000264 -0.000000425 9 6 -0.000025360 0.000002286 -0.000007178 10 1 -0.000002888 0.000000170 0.000000487 11 1 -0.000002700 0.000000340 -0.000001652 12 6 -0.000023409 0.000002415 -0.000009183 13 1 -0.000002449 0.000000355 -0.000001718 14 1 -0.000002572 0.000000172 0.000000139 15 6 0.000006865 -0.000000838 0.000001299 16 6 -0.000000566 -0.000000420 -0.000015550 17 6 -0.000000486 -0.000000187 -0.000015224 18 6 0.000006227 -0.000000256 -0.000000813 19 8 0.000021699 -0.000000985 0.000028533 20 1 -0.000000365 0.000000190 -0.000001154 21 1 -0.000000128 -0.000000293 -0.000001105 22 8 0.000017130 -0.000000222 0.000014300 23 8 0.000014586 -0.000001712 0.000006483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028533 RMS 0.000009100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000755854 Magnitude of analytic gradient = 0.0000755895 Magnitude of difference = 0.0000004220 Angle between gradients (degrees)= 0.3199 Pt 91 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 241 Maximum DWI gradient std dev = 0.185042500 at pt 369 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195350 -1.286075 0.035052 2 6 0 -2.408940 -0.663879 0.669962 3 6 0 -2.405078 0.680178 0.667227 4 6 0 -1.187845 1.292785 0.029975 5 1 0 -1.226030 -2.403669 0.051840 6 1 0 -3.198521 -1.304923 1.070693 7 1 0 -3.190974 1.327396 1.065346 8 1 0 -1.212032 2.410597 0.042300 9 6 0 -1.104444 0.762948 -1.408405 10 1 0 -1.975459 1.153408 -1.992707 11 1 0 -0.170779 1.150005 -1.892524 12 6 0 -1.109163 -0.762452 -1.405436 13 1 0 -0.178092 -1.157183 -1.888349 14 1 0 -1.982791 -1.149798 -1.987907 15 6 0 1.339971 -1.146384 0.178020 16 6 0 0.022915 -0.773268 0.817688 17 6 0 0.027230 0.776018 0.814981 18 6 0 1.346620 1.139599 0.174666 19 8 0 2.075454 -0.006013 -0.160096 20 1 0 -0.001101 -1.178312 1.862620 21 1 0 0.004948 1.184859 1.858474 22 8 0 1.873019 -2.214044 -0.075120 23 8 0 1.886044 2.203409 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393583 1.344065 0.000000 4 C 2.578876 2.393573 1.504339 0.000000 5 H 1.118141 2.192765 3.358417 3.696716 0.000000 6 H 2.255128 1.093142 2.175537 3.445867 2.477101 7 H 3.445903 2.175565 1.093170 2.255154 4.336939 8 H 3.696716 3.358415 2.192770 1.118141 4.814295 9 C 2.508053 2.838514 2.450868 1.535129 3.489207 10 H 3.266719 3.252729 2.735648 2.175087 4.170685 11 H 3.271052 3.855629 3.430037 2.179635 4.186012 12 C 1.535127 2.450799 2.838399 2.508105 2.197932 13 H 2.179656 3.430013 3.855688 3.271377 2.533029 14 H 2.175087 2.735323 3.252211 3.266497 2.511066 15 C 2.543188 3.811713 4.195360 3.515866 2.860253 16 C 1.536118 2.438792 2.833777 2.520913 2.191938 17 C 2.520956 2.833595 2.438676 1.536128 3.501922 18 C 3.516389 4.195484 3.811683 2.543209 4.380452 19 O 3.517783 4.607774 4.607656 3.517403 4.085764 20 H 2.185829 2.735829 3.265280 3.297464 2.506167 21 H 3.297134 3.264544 2.735324 2.185820 4.201995 22 O 3.207515 4.614470 5.218210 4.655940 3.107439 23 O 4.656715 5.218469 4.614548 3.207862 5.561282 6 7 8 9 10 6 H 0.000000 7 H 2.632335 0.000000 8 H 4.336913 2.477127 0.000000 9 C 3.848010 3.285065 2.197924 0.000000 10 H 4.113841 3.295365 2.510896 1.119167 0.000000 11 H 4.896381 4.231080 2.533149 1.120675 1.807462 12 C 3.284952 3.847878 3.489235 1.525410 2.183089 13 H 4.230928 4.896417 4.186345 2.185263 2.929206 14 H 3.295011 4.113216 4.170398 2.183097 2.303222 15 C 4.628165 5.237976 4.379869 3.483886 4.581831 16 C 3.274801 3.847493 3.501901 2.930254 3.950177 17 C 3.847230 3.274681 2.191952 2.494855 3.469337 18 C 5.238021 4.627995 2.860010 2.942056 3.966598 19 O 5.569275 5.569107 4.085160 3.501618 4.594847 20 H 3.296464 4.133946 4.202402 3.960488 4.919202 21 H 4.133017 3.295950 2.506384 3.475810 4.330657 22 O 5.278249 6.283827 5.560452 4.416494 5.461470 23 O 6.283945 5.278067 3.107450 3.574847 4.434831 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441354 2.941597 2.564082 3.966359 0.000000 16 C 3.328925 2.494793 2.740516 3.469293 1.510969 17 C 2.740375 2.930619 3.329778 3.950334 2.413429 18 C 2.564347 3.485023 3.443252 4.582907 2.285995 19 O 3.063208 3.502121 3.064396 4.595486 1.398465 20 H 4.421646 3.475763 3.755202 4.330643 2.153456 21 H 3.755273 3.960601 4.422368 4.918981 3.168738 22 O 4.335538 3.573551 2.934589 4.433807 1.219884 23 O 2.936192 4.418292 4.338223 5.463293 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168321 3.126940 0.000000 21 H 2.217615 1.120947 2.153449 3.127266 2.363182 22 O 2.509148 3.624871 3.403881 2.218920 2.887889 23 O 3.624884 2.509124 1.219884 2.218931 4.333086 21 22 23 21 H 0.000000 22 O 4.333706 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962243 0.9034983 0.6745568 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3970032431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909229086 A.U. after 5 cycles NFock= 4 Conv=0.95D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004510 -0.000000444 -0.000009293 2 6 -0.000003241 -0.000005747 0.000009476 3 6 -0.000016486 0.000016181 0.000018332 4 6 -0.000005980 0.000001383 -0.000005730 5 1 -0.000000366 0.000000434 -0.000000923 6 1 0.000005421 0.000003738 -0.000000895 7 1 0.000019559 -0.000015908 -0.000007985 8 1 -0.000000529 -0.000000605 -0.000000374 9 6 -0.000025263 0.000002392 -0.000007631 10 1 -0.000002849 0.000000150 0.000000520 11 1 -0.000002797 0.000000307 -0.000001622 12 6 -0.000023526 0.000002365 -0.000009208 13 1 -0.000002471 0.000000368 -0.000001722 14 1 -0.000002539 0.000000197 0.000000175 15 6 0.000006826 -0.000000859 0.000001299 16 6 -0.000000623 -0.000000489 -0.000015619 17 6 -0.000000063 -0.000000151 -0.000015195 18 6 0.000006213 -0.000000335 -0.000000806 19 8 0.000021839 -0.000000961 0.000028678 20 1 -0.000000374 0.000000200 -0.000001191 21 1 -0.000000127 -0.000000304 -0.000001127 22 8 0.000017210 -0.000000240 0.000014326 23 8 0.000014676 -0.000001674 0.000006513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028678 RMS 0.000009275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000769865 Magnitude of analytic gradient = 0.0000770445 Magnitude of difference = 0.0000003837 Angle between gradients (degrees)= 0.2822 Pt 91 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.184871814 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195350 -1.286075 0.035053 2 6 0 -2.408941 -0.663880 0.669964 3 6 0 -2.405079 0.680178 0.667226 4 6 0 -1.187845 1.292785 0.029973 5 1 0 -1.226030 -2.403669 0.051841 6 1 0 -3.198513 -1.304917 1.070693 7 1 0 -3.190979 1.327397 1.065338 8 1 0 -1.212033 2.410596 0.042298 9 6 0 -1.104445 0.762947 -1.408407 10 1 0 -1.975461 1.153407 -1.992708 11 1 0 -0.170780 1.150003 -1.892525 12 6 0 -1.109164 -0.762453 -1.405436 13 1 0 -0.178094 -1.157184 -1.888350 14 1 0 -1.982794 -1.149799 -1.987906 15 6 0 1.339972 -1.146384 0.178021 16 6 0 0.022915 -0.773267 0.817687 17 6 0 0.027229 0.776019 0.814980 18 6 0 1.346620 1.139599 0.174666 19 8 0 2.075455 -0.006012 -0.160094 20 1 0 -0.001101 -1.178311 1.862620 21 1 0 0.004947 1.184859 1.858472 22 8 0 1.873020 -2.214044 -0.075119 23 8 0 1.886045 2.203410 -0.081158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504341 0.000000 3 C 2.393583 1.344066 0.000000 4 C 2.578876 2.393574 1.504339 0.000000 5 H 1.118141 2.192765 3.358417 3.696715 0.000000 6 H 2.255121 1.093132 2.175528 3.445858 2.477096 7 H 3.445904 2.175566 1.093171 2.255154 4.336940 8 H 3.696716 3.358416 2.192770 1.118141 4.814295 9 C 2.508053 2.838515 2.450867 1.535129 3.489207 10 H 3.266720 3.252730 2.735647 2.175087 4.170685 11 H 3.271052 3.855630 3.430037 2.179635 4.186012 12 C 1.535127 2.450799 2.838398 2.508105 2.197932 13 H 2.179656 3.430013 3.855688 3.271377 2.533028 14 H 2.175087 2.735323 3.252209 3.266496 2.511065 15 C 2.543189 3.811714 4.195361 3.515867 2.860254 16 C 1.536118 2.438793 2.833778 2.520913 2.191938 17 C 2.520956 2.833595 2.438676 1.536128 3.501921 18 C 3.516390 4.195485 3.811683 2.543210 4.380452 19 O 3.517785 4.607775 4.607657 3.517404 4.085765 20 H 2.185828 2.735829 3.265281 3.297464 2.506167 21 H 3.297133 3.264543 2.735324 2.185820 4.201994 22 O 3.207515 4.614471 5.218211 4.655941 3.107440 23 O 4.656716 5.218470 4.614548 3.207863 5.561283 6 7 8 9 10 6 H 0.000000 7 H 2.632330 0.000000 8 H 4.336904 2.477127 0.000000 9 C 3.848002 3.285063 2.197924 0.000000 10 H 4.113834 3.295360 2.510896 1.119167 0.000000 11 H 4.896372 4.231078 2.533149 1.120675 1.807462 12 C 3.284944 3.847875 3.489234 1.525410 2.183089 13 H 4.230920 4.896416 4.186346 2.185263 2.929206 14 H 3.295006 4.113212 4.170398 2.183097 2.303222 15 C 4.628157 5.237980 4.379869 3.483887 4.581833 16 C 3.274792 3.847497 3.501901 2.930254 3.950177 17 C 3.847219 3.274685 2.191952 2.494856 3.469337 18 C 5.238011 4.627998 2.860011 2.942058 3.966600 19 O 5.569267 5.569111 4.085161 3.501621 4.594850 20 H 3.296456 4.133951 4.202402 3.960488 4.919203 21 H 4.133006 3.295955 2.506384 3.475810 4.330657 22 O 5.278242 6.283830 5.560453 4.416495 5.461471 23 O 6.283935 5.278070 3.107451 3.574849 4.434834 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441355 2.941599 2.564084 3.966361 0.000000 16 C 3.328925 2.494794 2.740517 3.469293 1.510969 17 C 2.740375 2.930620 3.329778 3.950334 2.413429 18 C 2.564350 3.485025 3.443254 4.582909 2.285995 19 O 3.063211 3.502125 3.064401 4.595490 1.398465 20 H 4.421646 3.475763 3.755203 4.330643 2.153455 21 H 3.755273 3.960601 4.422369 4.918980 3.168738 22 O 4.335539 3.573553 2.934591 4.433810 1.219884 23 O 2.936195 4.418295 4.338226 5.463296 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126939 0.000000 21 H 2.217615 1.120947 2.153448 3.127266 2.363182 22 O 2.509149 3.624871 3.403881 2.218920 2.887889 23 O 3.624884 2.509124 1.219884 2.218930 4.333085 21 22 23 21 H 0.000000 22 O 4.333706 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962244 0.9034978 0.6745565 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3969831728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909229551 A.U. after 5 cycles NFock= 4 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004333 -0.000000246 -0.000009364 2 6 0.000001797 -0.000001227 0.000006951 3 6 -0.000016906 0.000016421 0.000018247 4 6 -0.000006048 0.000001246 -0.000005701 5 1 -0.000000348 0.000000282 -0.000000926 6 1 0.000000148 -0.000000546 0.000001679 7 1 0.000020207 -0.000016336 -0.000008015 8 1 -0.000000533 -0.000000551 -0.000000375 9 6 -0.000025220 0.000002349 -0.000007624 10 1 -0.000002847 0.000000156 0.000000512 11 1 -0.000002790 0.000000307 -0.000001620 12 6 -0.000023525 0.000002346 -0.000009109 13 1 -0.000002458 0.000000361 -0.000001724 14 1 -0.000002529 0.000000198 0.000000178 15 6 0.000006849 -0.000000853 0.000001326 16 6 -0.000000673 -0.000000474 -0.000015593 17 6 -0.000000053 -0.000000164 -0.000015168 18 6 0.000006255 -0.000000356 -0.000000797 19 8 0.000021707 -0.000000928 0.000028592 20 1 -0.000000376 0.000000202 -0.000001181 21 1 -0.000000130 -0.000000298 -0.000001119 22 8 0.000017172 -0.000000219 0.000014323 23 8 0.000014633 -0.000001670 0.000006506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028592 RMS 0.000009211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000765558 Magnitude of analytic gradient = 0.0000765117 Magnitude of difference = 0.0000000992 Angle between gradients (degrees)= 0.0665 Pt 91 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.184937858 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195350 -1.286075 0.035053 2 6 0 -2.408941 -0.663881 0.669964 3 6 0 -2.405079 0.680178 0.667226 4 6 0 -1.187845 1.292785 0.029974 5 1 0 -1.226030 -2.403668 0.051842 6 1 0 -3.198501 -1.304907 1.070688 7 1 0 -3.190976 1.327394 1.065336 8 1 0 -1.212032 2.410596 0.042298 9 6 0 -1.104443 0.762947 -1.408406 10 1 0 -1.975459 1.153406 -1.992708 11 1 0 -0.170778 1.150003 -1.892524 12 6 0 -1.109163 -0.762453 -1.405435 13 1 0 -0.178093 -1.157185 -1.888349 14 1 0 -1.982792 -1.149799 -1.987906 15 6 0 1.339971 -1.146384 0.178021 16 6 0 0.022915 -0.773267 0.817688 17 6 0 0.027229 0.776019 0.814981 18 6 0 1.346620 1.139599 0.174665 19 8 0 2.075454 -0.006012 -0.160096 20 1 0 -0.001101 -1.178311 1.862621 21 1 0 0.004947 1.184859 1.858473 22 8 0 1.873019 -2.214044 -0.075119 23 8 0 1.886044 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504341 0.000000 3 C 2.393583 1.344067 0.000000 4 C 2.578876 2.393575 1.504339 0.000000 5 H 1.118140 2.192765 3.358417 3.696715 0.000000 6 H 2.255108 1.093115 2.175515 3.445842 2.477089 7 H 3.445900 2.175563 1.093167 2.255151 4.336936 8 H 3.696716 3.358417 2.192770 1.118141 4.814294 9 C 2.508053 2.838516 2.450868 1.535129 3.489206 10 H 3.266720 3.252731 2.735647 2.175087 4.170685 11 H 3.271052 3.855631 3.430037 2.179635 4.186012 12 C 1.535127 2.450800 2.838399 2.508105 2.197931 13 H 2.179656 3.430014 3.855688 3.271377 2.533028 14 H 2.175087 2.735323 3.252210 3.266496 2.511065 15 C 2.543188 3.811714 4.195361 3.515866 2.860253 16 C 1.536118 2.438794 2.833778 2.520914 2.191938 17 C 2.520956 2.833596 2.438676 1.536128 3.501921 18 C 3.516390 4.195486 3.811683 2.543209 4.380452 19 O 3.517784 4.607776 4.607657 3.517403 4.085764 20 H 2.185828 2.735830 3.265282 3.297464 2.506167 21 H 3.297133 3.264545 2.735325 2.185820 4.201994 22 O 3.207515 4.614471 5.218211 4.655940 3.107439 23 O 4.656715 5.218471 4.614548 3.207863 5.561282 6 7 8 9 10 6 H 0.000000 7 H 2.632318 0.000000 8 H 4.336889 2.477125 0.000000 9 C 3.847988 3.285060 2.197923 0.000000 10 H 4.113822 3.295358 2.510896 1.119167 0.000000 11 H 4.896358 4.231075 2.533149 1.120675 1.807462 12 C 3.284932 3.847872 3.489234 1.525410 2.183089 13 H 4.230908 4.896412 4.186346 2.185263 2.929206 14 H 3.294997 4.113208 4.170397 2.183097 2.303222 15 C 4.628144 5.237976 4.379869 3.483885 4.581831 16 C 3.274779 3.847494 3.501901 2.930254 3.950177 17 C 3.847204 3.274682 2.191951 2.494856 3.469337 18 C 5.237995 4.627995 2.860010 2.942056 3.966599 19 O 5.569252 5.569106 4.085159 3.501617 4.594846 20 H 3.296446 4.133948 4.202402 3.960488 4.919203 21 H 4.132992 3.295953 2.506384 3.475810 4.330657 22 O 5.278231 6.283826 5.560452 4.416493 5.461469 23 O 6.283919 5.278067 3.107450 3.574848 4.434832 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441353 2.941597 2.564082 3.966359 0.000000 16 C 3.328924 2.494793 2.740516 3.469293 1.510969 17 C 2.740375 2.930619 3.329778 3.950334 2.413429 18 C 2.564348 3.485024 3.443253 4.582908 2.285995 19 O 3.063207 3.502122 3.064397 4.595487 1.398465 20 H 4.421646 3.475763 3.755202 4.330643 2.153456 21 H 3.755273 3.960601 4.422369 4.918980 3.168738 22 O 4.335536 3.573551 2.934589 4.433807 1.219884 23 O 2.936193 4.418294 4.338225 5.463295 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126939 0.000000 21 H 2.217615 1.120947 2.153449 3.127266 2.363182 22 O 2.509148 3.624871 3.403881 2.218920 2.887889 23 O 3.624884 2.509124 1.219884 2.218930 4.333086 21 22 23 21 H 0.000000 22 O 4.333707 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962245 0.9034983 0.6745568 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3970580761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909229071 A.U. after 4 cycles NFock= 3 Conv=0.89D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004090 0.000000172 -0.000009487 2 6 0.000010090 0.000006273 0.000002810 3 6 -0.000014451 0.000014104 0.000017011 4 6 -0.000006114 0.000000897 -0.000005672 5 1 -0.000000328 -0.000000008 -0.000000938 6 1 -0.000008388 -0.000007530 0.000005969 7 1 0.000018015 -0.000014497 -0.000006892 8 1 -0.000000527 -0.000000364 -0.000000379 9 6 -0.000025271 0.000002312 -0.000007575 10 1 -0.000002878 0.000000166 0.000000495 11 1 -0.000002771 0.000000318 -0.000001631 12 6 -0.000023609 0.000002385 -0.000008994 13 1 -0.000002427 0.000000347 -0.000001738 14 1 -0.000002562 0.000000186 0.000000160 15 6 0.000006829 -0.000000895 0.000001274 16 6 -0.000000812 -0.000000453 -0.000015651 17 6 -0.000000125 -0.000000184 -0.000015215 18 6 0.000006235 -0.000000320 -0.000000837 19 8 0.000021830 -0.000000929 0.000028709 20 1 -0.000000372 0.000000197 -0.000001173 21 1 -0.000000125 -0.000000294 -0.000001108 22 8 0.000017196 -0.000000203 0.000014346 23 8 0.000014655 -0.000001681 0.000006514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028709 RMS 0.000009154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000760097 Magnitude of analytic gradient = 0.0000760389 Magnitude of difference = 0.0000001395 Angle between gradients (degrees)= 0.1028 Pt 91 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 241 Maximum DWI gradient std dev = 0.184865654 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035054 2 6 0 -2.408942 -0.663881 0.669964 3 6 0 -2.405083 0.680182 0.667227 4 6 0 -1.187845 1.292785 0.029974 5 1 0 -1.226029 -2.403668 0.051843 6 1 0 -3.198500 -1.304906 1.070688 7 1 0 -3.190931 1.327357 1.065312 8 1 0 -1.212032 2.410595 0.042298 9 6 0 -1.104442 0.762947 -1.408406 10 1 0 -1.975456 1.153406 -1.992709 11 1 0 -0.170776 1.150002 -1.892523 12 6 0 -1.109162 -0.762453 -1.405435 13 1 0 -0.178091 -1.157185 -1.888347 14 1 0 -1.982790 -1.149799 -1.987906 15 6 0 1.339971 -1.146384 0.178021 16 6 0 0.022915 -0.773267 0.817689 17 6 0 0.027229 0.776019 0.814982 18 6 0 1.346619 1.139599 0.174665 19 8 0 2.075454 -0.006012 -0.160097 20 1 0 -0.001101 -1.178311 1.862622 21 1 0 0.004947 1.184860 1.858473 22 8 0 1.873018 -2.214044 -0.075120 23 8 0 1.886043 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393588 1.344071 0.000000 4 C 2.578876 2.393576 1.504341 0.000000 5 H 1.118140 2.192764 3.358421 3.696715 0.000000 6 H 2.255106 1.093113 2.175515 3.445841 2.477088 7 H 3.445839 2.175508 1.093098 2.255099 4.336877 8 H 3.696715 3.358416 2.192769 1.118139 4.814292 9 C 2.508054 2.838517 2.450871 1.535129 3.489206 10 H 3.266720 3.252732 2.735649 2.175087 4.170684 11 H 3.271051 3.855632 3.430041 2.179635 4.186011 12 C 1.535127 2.450801 2.838403 2.508105 2.197931 13 H 2.179656 3.430014 3.855693 3.271378 2.533028 14 H 2.175086 2.735324 3.252214 3.266496 2.511065 15 C 2.543187 3.811714 4.195366 3.515866 2.860252 16 C 1.536118 2.438794 2.833783 2.520914 2.191937 17 C 2.520956 2.833597 2.438680 1.536128 3.501920 18 C 3.516389 4.195486 3.811686 2.543209 4.380451 19 O 3.517783 4.607775 4.607660 3.517402 4.085763 20 H 2.185829 2.735831 3.265286 3.297465 2.506166 21 H 3.297134 3.264545 2.735327 2.185820 4.201993 22 O 3.207513 4.614470 5.218215 4.655940 3.107438 23 O 4.656715 5.218471 4.614550 3.207862 5.561281 6 7 8 9 10 6 H 0.000000 7 H 2.632279 0.000000 8 H 4.336887 2.477095 0.000000 9 C 3.847987 3.285008 2.197922 0.000000 10 H 4.113822 3.295319 2.510895 1.119167 0.000000 11 H 4.896357 4.231026 2.533149 1.120675 1.807462 12 C 3.284931 3.847812 3.489233 1.525410 2.183088 13 H 4.230908 4.896351 4.186344 2.185263 2.929206 14 H 3.294997 4.113156 4.170396 2.183097 2.303222 15 C 4.628142 5.237914 4.379867 3.483884 4.581829 16 C 3.274777 3.847433 3.501900 2.930254 3.950176 17 C 3.847202 3.274629 2.191950 2.494855 3.469336 18 C 5.237993 4.627944 2.860009 2.942054 3.966597 19 O 5.569250 5.569049 4.085158 3.501615 4.594844 20 H 3.296445 4.133895 4.202401 3.960488 4.919203 21 H 4.132991 3.295913 2.506383 3.475810 4.330657 22 O 5.278229 6.283763 5.560450 4.416491 5.461467 23 O 6.283917 5.278023 3.107449 3.574845 4.434829 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441351 2.941595 2.564080 3.966357 0.000000 16 C 3.328924 2.494793 2.740516 3.469293 1.510969 17 C 2.740374 2.930619 3.329778 3.950333 2.413429 18 C 2.564345 3.485022 3.443252 4.582906 2.285995 19 O 3.063204 3.502120 3.064394 4.595484 1.398465 20 H 4.421645 3.475763 3.755202 4.330643 2.153456 21 H 3.755272 3.960601 4.422368 4.918980 3.168739 22 O 4.335534 3.573548 2.934585 4.433804 1.219884 23 O 2.936190 4.418292 4.338223 5.463293 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126940 0.000000 21 H 2.217615 1.120947 2.153449 3.127267 2.363182 22 O 2.509148 3.624871 3.403881 2.218920 2.887890 23 O 3.624884 2.509124 1.219884 2.218931 4.333086 21 22 23 21 H 0.000000 22 O 4.333707 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962247 0.9034989 0.6745572 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3972299142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909228622 A.U. after 5 cycles NFock= 4 Conv=0.50D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004542 0.000001242 -0.000009229 2 6 0.000012369 0.000008590 0.000001723 3 6 0.000018420 -0.000016034 0.000000438 4 6 -0.000005020 -0.000000545 -0.000006241 5 1 -0.000000332 -0.000000515 -0.000000939 6 1 -0.000009343 -0.000008333 0.000006377 7 1 -0.000016155 0.000013912 0.000010386 8 1 -0.000000432 0.000000689 -0.000000433 9 6 -0.000025532 0.000002195 -0.000007113 10 1 -0.000002965 0.000000198 0.000000441 11 1 -0.000002664 0.000000364 -0.000001678 12 6 -0.000023689 0.000002509 -0.000008895 13 1 -0.000002377 0.000000320 -0.000001761 14 1 -0.000002650 0.000000149 0.000000098 15 6 0.000006936 -0.000000893 0.000001298 16 6 -0.000000893 -0.000000367 -0.000015692 17 6 -0.000000582 -0.000000252 -0.000015323 18 6 0.000006318 -0.000000251 -0.000000830 19 8 0.000021784 -0.000000963 0.000028689 20 1 -0.000000368 0.000000183 -0.000001133 21 1 -0.000000128 -0.000000282 -0.000001080 22 8 0.000017196 -0.000000183 0.000014359 23 8 0.000014650 -0.000001731 0.000006538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028689 RMS 0.000009157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000761314 Magnitude of analytic gradient = 0.0000760659 Magnitude of difference = 0.0000003958 Angle between gradients (degrees)= 0.2939 Pt 91 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 240 Maximum DWI gradient std dev = 0.184813449 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195349 -1.286075 0.035053 2 6 0 -2.408942 -0.663882 0.669965 3 6 0 -2.405081 0.680180 0.667229 4 6 0 -1.187845 1.292785 0.029975 5 1 0 -1.226030 -2.403668 0.051841 6 1 0 -3.198488 -1.304897 1.070684 7 1 0 -3.190940 1.327368 1.065329 8 1 0 -1.212032 2.410595 0.042300 9 6 0 -1.104442 0.762948 -1.408406 10 1 0 -1.975457 1.153407 -1.992707 11 1 0 -0.170777 1.150004 -1.892523 12 6 0 -1.109162 -0.762453 -1.405435 13 1 0 -0.178091 -1.157184 -1.888348 14 1 0 -1.982790 -1.149798 -1.987907 15 6 0 1.339971 -1.146384 0.178020 16 6 0 0.022915 -0.773268 0.817688 17 6 0 0.027230 0.776019 0.814982 18 6 0 1.346620 1.139599 0.174665 19 8 0 2.075453 -0.006012 -0.160098 20 1 0 -0.001101 -1.178312 1.862621 21 1 0 0.004948 1.184859 1.858474 22 8 0 1.873018 -2.214044 -0.075120 23 8 0 1.886044 2.203410 -0.081159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504342 0.000000 3 C 2.393587 1.344070 0.000000 4 C 2.578876 2.393577 1.504341 0.000000 5 H 1.118139 2.192764 3.358420 3.696714 0.000000 6 H 2.255094 1.093096 2.175501 3.445825 2.477080 7 H 3.445858 2.175525 1.093119 2.255115 4.336895 8 H 3.696715 3.358417 2.192769 1.118140 4.814292 9 C 2.508053 2.838518 2.450871 1.535129 3.489206 10 H 3.266719 3.252733 2.735650 2.175087 4.170684 11 H 3.271051 3.855633 3.430040 2.179635 4.186011 12 C 1.535127 2.450802 2.838403 2.508106 2.197931 13 H 2.179655 3.430015 3.855692 3.271377 2.533028 14 H 2.175086 2.735325 3.252214 3.266496 2.511065 15 C 2.543188 3.811715 4.195364 3.515866 2.860252 16 C 1.536118 2.438794 2.833781 2.520914 2.191937 17 C 2.520956 2.833598 2.438678 1.536128 3.501920 18 C 3.516389 4.195487 3.811685 2.543209 4.380450 19 O 3.517783 4.607776 4.607659 3.517402 4.085763 20 H 2.185829 2.735830 3.265284 3.297465 2.506166 21 H 3.297134 3.264546 2.735325 2.185820 4.201994 22 O 3.207514 4.614471 5.218213 4.655940 3.107439 23 O 4.656715 5.218472 4.614549 3.207862 5.561281 6 7 8 9 10 6 H 0.000000 7 H 2.632281 0.000000 8 H 4.336872 2.477104 0.000000 9 C 3.847972 3.285028 2.197922 0.000000 10 H 4.113809 3.295337 2.510895 1.119167 0.000000 11 H 4.896342 4.231044 2.533149 1.120675 1.807462 12 C 3.284919 3.847834 3.489233 1.525410 2.183088 13 H 4.230896 4.896372 4.186344 2.185263 2.929206 14 H 3.294989 4.113178 4.170397 2.183097 2.303222 15 C 4.628129 5.237931 4.379867 3.483884 4.581829 16 C 3.274763 3.847449 3.501900 2.930254 3.950176 17 C 3.847187 3.274641 2.191951 2.494855 3.469336 18 C 5.237978 4.627957 2.860009 2.942054 3.966597 19 O 5.569235 5.569064 4.085158 3.501615 4.594844 20 H 3.296433 4.133906 4.202401 3.960488 4.919203 21 H 4.132977 3.295920 2.506383 3.475810 4.330657 22 O 5.278218 6.283781 5.560451 4.416492 5.461468 23 O 6.283901 5.278034 3.107449 3.574845 4.434829 11 12 13 14 15 11 H 0.000000 12 C 2.185248 0.000000 13 H 2.307203 1.120674 0.000000 14 H 2.929433 1.119168 1.807458 0.000000 15 C 3.441352 2.941595 2.564080 3.966357 0.000000 16 C 3.328924 2.494793 2.740516 3.469293 1.510969 17 C 2.740374 2.930619 3.329777 3.950333 2.413429 18 C 2.564345 3.485022 3.443251 4.582906 2.285995 19 O 3.063204 3.502119 3.064393 4.595484 1.398465 20 H 4.421645 3.475763 3.755201 4.330643 2.153456 21 H 3.755272 3.960601 4.422368 4.918981 3.168739 22 O 4.335535 3.573549 2.934586 4.433805 1.219884 23 O 2.936190 4.418292 4.338222 5.463292 3.403893 16 17 18 19 20 16 C 0.000000 17 C 1.549295 0.000000 18 C 2.413448 1.510955 0.000000 19 O 2.399512 2.399494 1.398460 0.000000 20 H 1.120947 2.217602 3.168320 3.126940 0.000000 21 H 2.217615 1.120947 2.153449 3.127267 2.363182 22 O 2.509148 3.624871 3.403881 2.218920 2.887889 23 O 3.624884 2.509124 1.219884 2.218931 4.333086 21 22 23 21 H 0.000000 22 O 4.333707 0.000000 23 O 2.887584 4.417477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962245 0.9034989 0.6745572 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3972216497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909228740 A.U. after 5 cycles NFock= 4 Conv=0.45D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004111 0.000001284 -0.000009458 2 6 0.000020231 0.000015591 -0.000002214 3 6 0.000008823 -0.000007187 0.000005592 4 6 -0.000005485 -0.000000375 -0.000005963 5 1 -0.000000310 -0.000000628 -0.000000954 6 1 -0.000017935 -0.000015362 0.000010730 7 1 -0.000005805 0.000005210 0.000004826 8 1 -0.000000462 0.000000491 -0.000000415 9 6 -0.000025487 0.000002218 -0.000007217 10 1 -0.000002963 0.000000196 0.000000448 11 1 -0.000002695 0.000000357 -0.000001671 12 6 -0.000023741 0.000002520 -0.000008809 13 1 -0.000002373 0.000000317 -0.000001769 14 1 -0.000002652 0.000000152 0.000000105 15 6 0.000006921 -0.000000929 0.000001275 16 6 -0.000000983 -0.000000380 -0.000015717 17 6 -0.000000454 -0.000000252 -0.000015302 18 6 0.000006309 -0.000000260 -0.000000837 19 8 0.000021819 -0.000000955 0.000028689 20 1 -0.000000371 0.000000183 -0.000001141 21 1 -0.000000124 -0.000000284 -0.000001079 22 8 0.000017191 -0.000000177 0.000014351 23 8 0.000014655 -0.000001728 0.000006530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028689 RMS 0.000009151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000760267 Magnitude of analytic gradient = 0.0000760152 Magnitude of difference = 0.0000001580 Angle between gradients (degrees)= 0.1188 Pt 91 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 302 Maximum DWI gradient std dev = 0.184833319 at pt 553 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Dec 15 13:44:43 2015. Job cpu time: 0 days 0 hours 5 minutes 30.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1