Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6452. 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 16-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk Default route: MaxDisk=10GB -------------------------------------------------- # irc=(maxpoints=21,calcall) am1 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=21,44=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=2,140=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=21,44=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=2,135=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=21,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.23845 -1.425 1.13983 O 0.27377 -2.07732 0. C -0.23845 -1.425 -1.13983 C -1.09994 -0.29206 -0.70502 C -1.09994 -0.29206 0.70502 H -1.90865 0.06557 -1.34677 H -1.90865 0.06557 1.34677 O 0.09822 -1.88563 -2.2188 O 0.09822 -1.88563 2.2188 C -0.66341 2.30652 -0.69839 C 0.13414 1.37041 -1.35545 H -1.3908 2.91506 -1.25467 H 0.03058 1.2114 -2.44125 C -0.66341 2.30652 0.69839 C 0.13414 1.37041 1.35545 H -1.3908 2.91506 1.25467 H 0.03058 1.2114 2.44125 C 1.43891 0.96581 0.76105 H 1.74507 -0.04486 1.14604 H 2.21538 1.69302 1.13052 C 1.43891 0.96581 -0.76105 H 1.74507 -0.04486 -1.14604 H 2.21538 1.69302 -1.13052 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 = 21 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238449 -1.424998 1.139825 2 8 0 0.273774 -2.077317 0.000000 3 6 0 -0.238449 -1.424998 -1.139825 4 6 0 -1.099935 -0.292064 -0.705022 5 6 0 -1.099935 -0.292064 0.705022 6 1 0 -1.908647 0.065570 -1.346771 7 1 0 -1.908647 0.065570 1.346771 8 8 0 0.098220 -1.885628 -2.218796 9 8 0 0.098220 -1.885628 2.218796 10 6 0 -0.663411 2.306523 -0.698385 11 6 0 0.134142 1.370413 -1.355453 12 1 0 -1.390805 2.915060 -1.254674 13 1 0 0.030579 1.211399 -2.441246 14 6 0 -0.663411 2.306523 0.698385 15 6 0 0.134142 1.370413 1.355453 16 1 0 -1.390805 2.915060 1.254674 17 1 0 0.030579 1.211399 2.441246 18 6 0 1.438914 0.965809 0.761047 19 1 0 1.745066 -0.044858 1.146036 20 1 0 2.215382 1.693024 1.130522 21 6 0 1.438914 0.965809 -0.761047 22 1 0 1.745066 -0.044858 -1.146036 23 1 0 2.215382 1.693024 -1.130522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409643 0.000000 3 C 2.279650 1.409643 0.000000 4 C 2.330056 2.360352 1.488204 0.000000 5 C 1.488204 2.360352 2.330056 1.410044 0.000000 6 H 3.345821 3.341963 2.248151 1.092593 2.234227 7 H 2.248151 3.341963 3.345821 2.234227 1.092593 8 O 3.406738 2.233970 1.220535 2.503305 3.538889 9 O 1.220535 2.233970 3.406738 3.538889 2.503305 10 C 4.181371 4.536972 3.781496 2.635005 2.985425 11 C 3.765576 3.707235 2.828364 2.170216 2.921016 12 H 5.088974 5.410070 4.491906 3.266859 3.769703 13 H 4.455001 4.102984 2.952400 2.559871 3.665715 14 C 3.781496 4.536972 4.181371 2.985425 2.635005 15 C 2.828364 3.707235 3.765576 2.921016 2.170216 16 H 4.491906 5.410070 5.088974 3.769703 3.266859 17 H 2.952400 4.102984 4.455001 3.665715 2.559871 18 C 2.944992 3.346246 3.484655 3.190197 2.833926 19 H 2.416435 2.758440 3.326301 3.403169 2.889574 20 H 3.967799 4.389008 4.571413 4.277981 3.887538 21 C 3.484655 3.346246 2.944992 2.833926 3.190197 22 H 3.326301 2.758440 2.416435 2.889574 3.403169 23 H 4.571413 4.389008 3.967799 3.887538 4.277981 6 7 8 9 10 6 H 0.000000 7 H 2.693542 0.000000 8 O 2.931743 4.532986 0.000000 9 O 4.532986 2.931743 4.437592 0.000000 10 C 2.644407 3.279505 4.523921 5.163735 0.000000 11 C 2.423980 3.630099 3.368747 4.835117 1.394321 12 H 2.897626 3.892977 5.117942 6.109730 1.099489 13 H 2.504276 4.407108 3.105743 5.595726 2.172207 14 C 3.279505 2.644407 5.163735 4.523921 1.396770 15 C 3.630099 2.423980 4.835117 3.368747 2.393876 16 H 3.892977 2.897626 6.109730 5.117942 2.171142 17 H 4.407108 2.504276 5.595726 3.105743 3.396793 18 C 4.057030 3.515632 4.336775 3.471770 2.889156 19 H 4.424466 3.660889 4.174043 2.692833 3.838182 20 H 5.078701 4.438804 5.339200 4.298076 3.465361 21 C 3.515632 4.057030 3.471770 4.336775 2.494235 22 H 3.660889 4.424466 2.692833 4.174043 3.395606 23 H 4.438804 5.078701 4.298076 5.339200 2.974991 11 12 13 14 15 11 C 0.000000 12 H 2.172913 0.000000 13 H 1.102251 2.516097 0.000000 14 C 2.393876 2.171142 3.396793 0.000000 15 C 2.710906 3.394725 3.801439 1.394321 0.000000 16 H 3.394725 2.509348 4.310756 1.099489 2.172913 17 H 3.801439 4.310756 4.882492 2.172207 1.102251 18 C 2.519069 3.983719 3.506908 2.494235 1.489783 19 H 3.294771 4.935403 4.169681 3.395606 2.154513 20 H 3.258176 4.493007 4.214600 2.974991 2.118073 21 C 1.489783 3.471391 2.206081 2.889156 2.519069 22 H 2.154513 4.313537 2.489019 3.838182 3.294771 23 H 2.118073 3.809641 2.592937 3.465361 3.258176 16 17 18 19 20 16 H 0.000000 17 H 2.516097 0.000000 18 C 3.471391 2.206081 0.000000 19 H 4.313537 2.489019 1.124008 0.000000 20 H 3.809641 2.592937 1.126168 1.800463 0.000000 21 C 3.983719 3.506908 1.522094 2.179941 2.170202 22 H 4.935403 4.169681 2.179941 2.292072 2.902438 23 H 4.493007 4.214600 2.170202 2.902438 2.261044 21 22 23 21 C 0.000000 22 H 1.124008 0.000000 23 H 1.126168 1.800463 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2200742 0.8809543 0.6754783 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 470.5666185641 Hartrees. Integral buffers will 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) = -0.504197776573E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 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=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.05D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=2.49D-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 -- -1.55556 -1.45668 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19011 -1.18110 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48022 -0.46963 -0.45537 -0.45530 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36668 -0.34278 Alpha virt. eigenvalues -- -0.04043 -0.02010 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09317 0.10606 0.11563 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13834 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677302 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205214 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205214 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829409 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829409 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263275 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263275 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148964 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861879 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148964 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080641 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861879 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151533 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892486 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897102 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151533 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892486 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897102 Mulliken charges: 1 1 C 0.322698 2 O -0.264547 3 C 0.322698 4 C -0.205214 5 C -0.205214 6 H 0.170591 7 H 0.170591 8 O -0.263275 9 O -0.263275 10 C -0.148964 11 C -0.080641 12 H 0.140078 13 H 0.138121 14 C -0.148964 15 C -0.080641 16 H 0.140078 17 H 0.138121 18 C -0.151533 19 H 0.107514 20 H 0.102898 21 C -0.151533 22 H 0.107514 23 H 0.102898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322698 2 O -0.264547 3 C 0.322698 4 C -0.034623 5 C -0.034623 8 O -0.263275 9 O -0.263275 10 C -0.008886 11 C 0.057480 14 C -0.008886 15 C 0.057480 18 C 0.058879 21 C 0.058879 APT charges: 1 1 C 0.322698 2 O -0.264547 3 C 0.322698 4 C -0.205214 5 C -0.205214 6 H 0.170591 7 H 0.170591 8 O -0.263275 9 O -0.263275 10 C -0.148964 11 C -0.080641 12 H 0.140078 13 H 0.138121 14 C -0.148964 15 C -0.080641 16 H 0.140078 17 H 0.138121 18 C -0.151533 19 H 0.107514 20 H 0.102898 21 C -0.151533 22 H 0.107514 23 H 0.102898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.322698 2 O -0.264547 3 C 0.322698 4 C -0.034623 5 C -0.034623 8 O -0.263275 9 O -0.263275 10 C -0.008886 11 C 0.057480 14 C -0.008886 15 C 0.057480 18 C 0.058879 21 C 0.058879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7794 Y= 5.2717 Z= 0.0000 Tot= 5.5639 N-N= 4.705666185641D+02 E-N=-8.432845592809D+02 KE=-4.715069155829D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.679 -8.093 87.612 0.000 0.000 117.849 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003742 -0.000006584 -0.000011054 2 8 0.000008210 0.000015351 0.000000000 3 6 0.000003742 -0.000006584 0.000011054 4 6 0.000016269 0.000006690 -0.000140657 5 6 0.000016269 0.000006690 0.000140657 6 1 0.000018989 0.000024175 -0.000007732 7 1 0.000018989 0.000024175 0.000007732 8 8 -0.000004346 -0.000003580 0.000001228 9 8 -0.000004346 -0.000003580 -0.000001228 10 6 -0.000073101 0.000075683 0.000080653 11 6 0.000033477 -0.000105715 -0.000042710 12 1 -0.000001305 0.000000700 0.000001382 13 1 0.000004795 0.000006216 -0.000002566 14 6 -0.000073101 0.000075683 -0.000080653 15 6 0.000033477 -0.000105715 0.000042710 16 1 -0.000001305 0.000000700 -0.000001382 17 1 0.000004795 0.000006216 0.000002566 18 6 -0.000001580 0.000002852 -0.000005159 19 1 -0.000003223 -0.000003485 -0.000004259 20 1 0.000002179 -0.000004628 0.000004748 21 6 -0.000001580 0.000002852 0.000005159 22 1 -0.000003223 -0.000003485 0.000004259 23 1 0.000002179 -0.000004628 -0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140657 RMS 0.000039327 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 0.2654 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 -0.231178 -1.359141 1.139811 2 8 0 0.280146 -2.011784 0.000000 3 6 0 -0.231178 -1.359141 -1.139811 4 6 0 -1.079998 -0.214086 -0.711637 5 6 0 -1.079998 -0.214086 0.711637 6 1 0 -1.912031 0.115580 -1.340617 7 1 0 -1.912031 0.115580 1.340617 8 8 0 0.105887 -1.821031 -2.218586 9 8 0 0.105887 -1.821031 2.218586 10 6 0 -0.658120 2.374234 -0.693479 11 6 0 0.133641 1.418549 -1.351524 12 1 0 -1.373768 2.989566 -1.257467 13 1 0 0.035711 1.274441 -2.440264 14 6 0 -0.658120 2.374234 0.693479 15 6 0 0.133641 1.418549 1.351524 16 1 0 -1.373768 2.989566 1.257467 17 1 0 0.035711 1.274441 2.440264 18 6 0 1.446854 1.030961 0.761115 19 1 0 1.756995 0.020952 1.145386 20 1 0 2.218901 1.761422 1.131895 21 6 0 1.446854 1.030961 -0.761115 22 1 0 1.756995 0.020952 -1.145386 23 1 0 2.218901 1.761422 -1.131895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409456 0.000000 3 C 2.279622 1.409456 0.000000 4 C 2.336559 2.363924 1.488280 0.000000 5 C 1.488280 2.363924 2.336559 1.423275 0.000000 6 H 3.339549 3.335951 2.245082 1.093880 2.238907 7 H 2.245082 3.335951 3.339549 2.238907 1.093880 8 O 3.406727 2.233580 1.220947 2.501897 3.546097 9 O 1.220947 2.233580 3.406727 3.546097 2.501897 10 C 4.181066 4.538546 3.784121 2.622539 2.975186 11 C 3.749053 3.689886 2.809532 2.132574 2.897421 12 H 5.095459 5.415732 4.497844 3.263068 3.771877 13 H 4.452406 4.100476 2.949264 2.539423 3.659918 14 C 3.784121 4.538546 4.181066 2.975186 2.622539 15 C 2.809532 3.689886 3.749053 2.897421 2.132574 16 H 4.497844 5.415732 5.095459 3.771877 3.263068 17 H 2.949264 4.100476 4.452406 3.659918 2.539423 18 C 2.944790 3.346461 3.484523 3.178699 2.817370 19 H 2.420231 2.761341 3.328605 3.398868 2.879567 20 H 3.967475 4.390562 4.571810 4.264268 3.868072 21 C 3.484523 3.346461 2.944790 2.817370 3.178699 22 H 3.328605 2.761341 2.420231 2.879567 3.398868 23 H 4.571810 4.390562 3.967475 3.868072 4.264268 6 7 8 9 10 6 H 0.000000 7 H 2.681233 0.000000 8 O 2.931431 4.526630 0.000000 9 O 4.526630 2.931431 4.437173 0.000000 10 C 2.663192 3.288062 4.528786 5.163727 0.000000 11 C 2.425411 3.623550 3.353721 4.820926 1.404721 12 H 2.925138 3.911465 5.123960 6.116712 1.099485 13 H 2.519103 4.408141 3.104192 5.593903 2.177660 14 C 3.288062 2.663192 5.163727 4.528786 1.386958 15 C 3.623550 2.425411 4.820926 3.353721 2.392123 16 H 3.911465 2.925138 6.116712 5.123960 2.167250 17 H 4.408141 2.519103 5.593903 3.104192 3.392829 18 C 4.066609 3.529285 4.337127 3.472214 2.889834 19 H 4.432934 3.675434 4.175567 2.696445 3.840851 20 H 5.087898 4.451624 5.340835 4.298801 3.461904 21 C 3.529285 4.066609 3.472214 4.337127 2.497973 22 H 3.675434 4.432934 2.696445 4.175567 3.402195 23 H 4.451624 5.087898 4.298801 5.340835 2.974054 11 12 13 14 15 11 C 0.000000 12 H 2.179271 0.000000 13 H 1.102593 2.515411 0.000000 14 C 2.392123 2.167250 3.392829 0.000000 15 C 2.703047 3.398118 3.795788 1.404721 0.000000 16 H 3.398118 2.514934 4.312945 1.099485 2.179271 17 H 3.795788 4.312945 4.880527 2.177660 1.102593 18 C 2.517538 3.983304 3.507055 2.497973 1.491085 19 H 3.289849 4.938424 4.170243 3.402195 2.151986 20 H 3.260865 4.486051 4.214711 2.974054 2.124643 21 C 1.491085 3.469640 2.206841 2.889834 2.517538 22 H 2.151986 4.315889 2.492139 3.840851 3.289849 23 H 2.124643 3.798865 2.591389 3.461904 3.260865 16 17 18 19 20 16 H 0.000000 17 H 2.515411 0.000000 18 C 3.469640 2.206841 0.000000 19 H 4.315889 2.492139 1.124264 0.000000 20 H 3.798865 2.591389 1.125658 1.800770 0.000000 21 C 3.983304 3.507055 1.522230 2.179691 2.170971 22 H 4.938424 4.170243 2.179691 2.290771 2.903205 23 H 4.486051 4.214711 2.170971 2.903205 2.263790 21 22 23 21 C 0.000000 22 H 1.124264 0.000000 23 H 1.125658 1.800770 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2225158 0.8832332 0.6765170 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 470.7871313407 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.014502 0.122618 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 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) = -0.513610153085E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.03D-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=7.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-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 -0.000180532 0.000326134 0.000042484 2 8 -0.001031012 0.000495651 0.000000000 3 6 -0.000180532 0.000326134 -0.000042484 4 6 0.007002306 0.008079466 -0.004947379 5 6 0.007002306 0.008079466 0.004947379 6 1 -0.000221739 -0.000817186 0.000560066 7 1 -0.000221739 -0.000817186 -0.000560066 8 8 -0.000074589 -0.000208699 0.000237684 9 8 -0.000074589 -0.000208699 -0.000237684 10 6 -0.001729514 0.001967463 0.002790022 11 6 -0.004897069 -0.010457201 0.002150028 12 1 0.000558166 0.000451162 -0.000104248 13 1 -0.000069445 -0.000004532 0.000088215 14 6 -0.001729514 0.001967463 -0.002790022 15 6 -0.004897069 -0.010457201 -0.002150028 16 1 0.000558166 0.000451162 0.000104248 17 1 -0.000069445 -0.000004532 -0.000088215 18 6 0.000151249 0.000223288 0.000062335 19 1 0.000180578 0.000053591 -0.000043652 20 1 -0.000203904 0.000138688 0.000062766 21 6 0.000151249 0.000223288 -0.000062335 22 1 0.000180578 0.000053591 0.000043652 23 1 -0.000203904 0.000138688 -0.000062766 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457201 RMS 0.002919393 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 = 0.000007353 at pt 46 Maximum DWI gradient std dev = 0.024745208 at pt 37 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 = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 0.26538 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231608 -1.358555 1.139787 2 8 0 0.278915 -2.011192 0.000000 3 6 0 -0.231608 -1.358555 -1.139787 4 6 0 -1.068014 -0.201032 -0.718893 5 6 0 -1.068014 -0.201032 0.718893 6 1 0 -1.921701 0.101459 -1.333777 7 1 0 -1.921701 0.101459 1.333777 8 8 0 0.105841 -1.821348 -2.218381 9 8 0 0.105841 -1.821348 2.218381 10 6 0 -0.660749 2.377234 -0.688821 11 6 0 0.125479 1.401643 -1.347819 12 1 0 -1.363876 2.999469 -1.260454 13 1 0 0.034355 1.274263 -2.439594 14 6 0 -0.660749 2.377234 0.688821 15 6 0 0.125479 1.401643 1.347819 16 1 0 -1.363876 2.999469 1.260454 17 1 0 0.034355 1.274263 2.439594 18 6 0 1.447079 1.031310 0.761187 19 1 0 1.760641 0.021745 1.144535 20 1 0 2.215130 1.764367 1.133293 21 6 0 1.447079 1.031310 -0.761187 22 1 0 1.760641 0.021745 -1.144535 23 1 0 2.215130 1.764367 -1.133293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409143 0.000000 3 C 2.279573 1.409143 0.000000 4 C 2.343954 2.368059 1.488820 0.000000 5 C 1.488820 2.368059 2.343954 1.437785 0.000000 6 H 3.332652 3.329410 2.241805 1.094699 2.243599 7 H 2.241805 3.329410 3.332652 2.243599 1.094699 8 O 3.406661 2.233206 1.221235 2.500364 3.554002 9 O 1.221235 2.233206 3.406661 3.554002 2.500364 10 C 4.181398 4.540455 3.787302 2.610408 2.965634 11 C 3.732879 3.672547 2.790964 2.094885 2.874768 12 H 5.102505 5.421645 4.504327 3.259453 3.774726 13 H 4.451340 4.099469 2.948213 2.520421 3.656193 14 C 3.787302 4.540455 4.181398 2.965634 2.610408 15 C 2.790964 3.672547 3.732879 2.874768 2.094885 16 H 4.504327 5.421645 5.102505 3.774726 3.259453 17 H 2.948213 4.099469 4.451340 3.656193 2.520421 18 C 2.944959 3.346765 3.484702 3.167806 2.801098 19 H 2.423696 2.763748 3.330526 3.394595 2.869161 20 H 3.967267 4.391825 4.572314 4.251167 3.848838 21 C 3.484702 3.346765 2.944959 2.801098 3.167806 22 H 3.330526 2.763748 2.423696 2.869161 3.394595 23 H 4.572314 4.391825 3.967267 3.848838 4.251167 6 7 8 9 10 6 H 0.000000 7 H 2.667554 0.000000 8 O 2.930979 4.519506 0.000000 9 O 4.519506 2.930979 4.436761 0.000000 10 C 2.680508 3.295460 4.533796 5.164066 0.000000 11 C 2.425205 3.615575 3.338553 4.806853 1.415701 12 H 2.952119 3.929334 5.130104 6.123940 1.099240 13 H 2.534651 4.409076 3.104327 5.593268 2.182870 14 C 3.295460 2.680508 5.164066 4.533796 1.377642 15 C 3.615575 2.425205 4.806853 3.338553 2.391199 16 H 3.929334 2.952119 6.123940 5.130104 2.163617 17 H 4.409076 2.534651 5.593268 3.104327 3.389203 18 C 4.074577 3.541350 4.337557 3.472750 2.890843 19 H 4.439372 3.688063 4.176668 2.699722 3.843521 20 H 5.095593 4.463051 5.342300 4.299287 3.459247 21 C 3.541350 4.074577 3.472750 4.337557 2.501937 22 H 3.688063 4.439372 2.699722 4.176668 3.408685 23 H 4.463051 5.095593 4.299287 5.342300 2.973860 11 12 13 14 15 11 C 0.000000 12 H 2.186060 0.000000 13 H 1.102952 2.514311 0.000000 14 C 2.391199 2.163617 3.389203 0.000000 15 C 2.695637 3.402104 3.790650 1.415701 0.000000 16 H 3.402104 2.520908 4.315292 1.099240 2.186060 17 H 3.790650 4.315292 4.879188 2.182870 1.102952 18 C 2.516283 3.982732 3.507109 2.501937 1.492619 19 H 3.284768 4.940994 4.170713 3.408685 2.149232 20 H 3.264066 4.479374 4.214440 2.973860 2.131720 21 C 1.492619 3.467620 2.207230 2.890843 2.516283 22 H 2.149232 4.317741 2.495204 3.843521 3.284768 23 H 2.131720 3.788262 2.588900 3.459247 3.264066 16 17 18 19 20 16 H 0.000000 17 H 2.514311 0.000000 18 C 3.467620 2.207230 0.000000 19 H 4.317741 2.495204 1.124499 0.000000 20 H 3.788262 2.588900 1.125050 1.800949 0.000000 21 C 3.982732 3.507109 1.522374 2.179293 2.171711 22 H 4.940994 4.170713 2.179293 2.289069 2.903755 23 H 4.479374 4.214440 2.171711 2.903755 2.266586 21 22 23 21 C 0.000000 22 H 1.124499 0.000000 23 H 1.125050 1.800949 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2247817 0.8853761 0.6774406 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 470.9916683772 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= -0.000025 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.542101007866E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.74D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.19D-07 Max=3.63D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.55D-08 Max=9.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-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 -0.000307017 0.000733577 0.000084281 2 8 -0.002162389 0.000938081 0.000000000 3 6 -0.000307017 0.000733577 -0.000084281 4 6 0.014413508 0.016073699 -0.008525071 5 6 0.014413508 0.016073699 0.008525071 6 1 -0.000666080 -0.001479132 0.000917685 7 1 -0.000666080 -0.001479132 -0.000917685 8 8 -0.000144387 -0.000508461 0.000439956 9 8 -0.000144387 -0.000508461 -0.000439956 10 6 -0.002945773 0.003310140 0.004537831 11 6 -0.010345947 -0.020306022 0.004694723 12 1 0.001101687 0.000973397 -0.000272390 13 1 -0.000153293 -0.000034661 0.000167454 14 6 -0.002945773 0.003310140 -0.004537831 15 6 -0.010345947 -0.020306022 -0.004694723 16 1 0.001101687 0.000973397 0.000272390 17 1 -0.000153293 -0.000034661 -0.000167454 18 6 0.000172059 0.000349193 0.000094132 19 1 0.000395451 0.000102880 -0.000090455 20 1 -0.000439013 0.000316349 0.000146039 21 6 0.000172059 0.000349193 -0.000094132 22 1 0.000395451 0.000102880 0.000090455 23 1 -0.000439013 0.000316349 -0.000146039 ------------------------------------------------------------------- Cartesian Forces: Max 0.020306022 RMS 0.005724931 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 = 0.000008262 at pt 13 Maximum DWI gradient std dev = 0.015080937 at pt 12 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.53068 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231801 -1.357892 1.139808 2 8 0 0.277533 -2.010634 0.000000 3 6 0 -0.231801 -1.357892 -1.139808 4 6 0 -1.055836 -0.187769 -0.725702 5 6 0 -1.055836 -0.187769 0.725702 6 1 0 -1.929939 0.088102 -1.326216 7 1 0 -1.929939 0.088102 1.326216 8 8 0 0.105743 -1.821694 -2.218129 9 8 0 0.105743 -1.821694 2.218129 10 6 0 -0.663120 2.379909 -0.685015 11 6 0 0.116849 1.384825 -1.343886 12 1 0 -1.353302 3.009596 -1.263598 13 1 0 0.032816 1.273747 -2.438473 14 6 0 -0.663120 2.379909 0.685015 15 6 0 0.116849 1.384825 1.343886 16 1 0 -1.353302 3.009596 1.263598 17 1 0 0.032816 1.273747 2.438473 18 6 0 1.447125 1.031576 0.761248 19 1 0 1.764585 0.022700 1.143683 20 1 0 2.210649 1.767657 1.134822 21 6 0 1.447125 1.031576 -0.761248 22 1 0 1.764585 0.022700 -1.143683 23 1 0 2.210649 1.767657 -1.134822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408778 0.000000 3 C 2.279617 1.408778 0.000000 4 C 2.351245 2.372204 1.489868 0.000000 5 C 1.489868 2.372204 2.351245 1.451404 0.000000 6 H 3.325034 3.322119 2.238152 1.095800 2.247338 7 H 2.238152 3.322119 3.325034 2.247338 1.095800 8 O 3.406581 2.232780 1.221402 2.499263 3.561617 9 O 1.221402 2.232780 3.406581 3.561617 2.499263 10 C 4.181767 4.542130 3.789991 2.597855 2.955896 11 C 3.716557 3.655269 2.772310 2.056793 2.851568 12 H 5.109705 5.427616 4.510881 3.255912 3.777426 13 H 4.449679 4.097950 2.946537 2.500956 3.651465 14 C 3.789991 4.542130 4.181767 2.955896 2.597855 15 C 2.772310 3.655269 3.716557 2.851568 2.056793 16 H 4.510881 5.427616 5.109705 3.777426 3.255912 17 H 2.946537 4.097950 4.449679 3.651465 2.500956 18 C 2.944768 3.347012 3.484590 3.156365 2.784400 19 H 2.427263 2.766547 3.332555 3.390232 2.858983 20 H 3.966692 4.393204 4.572588 4.237354 3.828968 21 C 3.484590 3.347012 2.944768 2.784400 3.156365 22 H 3.332555 2.766547 2.427263 2.858983 3.390232 23 H 4.572588 4.393204 3.966692 3.828968 4.237354 6 7 8 9 10 6 H 0.000000 7 H 2.652432 0.000000 8 O 2.930330 4.511508 0.000000 9 O 4.511508 2.930330 4.436258 0.000000 10 C 2.695988 3.301857 4.538178 5.164578 0.000000 11 C 2.423045 3.605590 3.323581 4.792686 1.425712 12 H 2.978517 3.946489 5.136274 6.131281 1.098915 13 H 2.548584 4.408066 3.104131 5.592049 2.186901 14 C 3.301857 2.695988 5.164578 4.538178 1.370030 15 C 3.605590 2.423045 4.792686 3.323581 2.390603 16 H 3.946489 2.978517 6.131281 5.136274 2.161007 17 H 4.408066 2.548584 5.592049 3.104131 3.385867 18 C 4.080713 3.551605 4.337873 3.473177 2.891854 19 H 4.444568 3.699609 4.177957 2.703327 3.846339 20 H 5.101185 4.472361 5.343814 4.299724 3.456185 21 C 3.551605 4.080713 3.473177 4.337873 2.505385 22 H 3.699609 4.444568 2.703327 4.177957 3.414757 23 H 4.472361 5.101185 4.299724 5.343814 2.972496 11 12 13 14 15 11 C 0.000000 12 H 2.192641 0.000000 13 H 1.103413 2.512932 0.000000 14 C 2.390603 2.161007 3.385867 0.000000 15 C 2.687771 3.405906 3.784922 1.425712 0.000000 16 H 3.405906 2.527196 4.317386 1.098915 2.192641 17 H 3.784922 4.317386 4.876945 2.186901 1.103413 18 C 2.515156 3.981829 3.506727 2.505385 1.494619 19 H 3.280002 4.943458 4.170849 3.414757 2.147207 20 H 3.267193 4.471754 4.213709 2.972496 2.138753 21 C 1.494619 3.465157 2.207261 2.891854 2.515156 22 H 2.147207 4.319392 2.498124 3.846339 3.280002 23 H 2.138753 3.776341 2.585809 3.456185 3.267193 16 17 18 19 20 16 H 0.000000 17 H 2.512932 0.000000 18 C 3.465157 2.207261 0.000000 19 H 4.319392 2.498124 1.124663 0.000000 20 H 3.776341 2.585809 1.124429 1.801090 0.000000 21 C 3.981829 3.506727 1.522497 2.178847 2.172526 22 H 4.943458 4.170849 2.178847 2.287366 2.904382 23 H 4.471754 4.213709 2.172526 2.904382 2.269644 21 22 23 21 C 0.000000 22 H 1.124663 0.000000 23 H 1.124429 1.801090 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2272277 0.8876146 0.6783806 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 471.2193164493 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000005 0.000010 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) = -0.587337727674E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.14D-06 Max=9.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.42D-07 Max=2.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.22D-08 Max=5.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.83D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-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 -0.000074464 0.001213178 0.000110916 2 8 -0.003314616 0.001235379 0.000000000 3 6 -0.000074464 0.001213178 -0.000110916 4 6 0.020574026 0.022635334 -0.011026371 5 6 0.020574026 0.022635334 0.011026371 6 1 -0.000814317 -0.001846437 0.001247639 7 1 -0.000814317 -0.001846437 -0.001247639 8 8 -0.000302537 -0.000816296 0.000654899 9 8 -0.000302537 -0.000816296 -0.000654899 10 6 -0.003709372 0.004100593 0.005246537 11 6 -0.015149732 -0.028190907 0.006926355 12 1 0.001591289 0.001404562 -0.000423609 13 1 -0.000233315 -0.000098769 0.000246880 14 6 -0.003709372 0.004100593 -0.005246537 15 6 -0.015149732 -0.028190907 -0.006926355 16 1 0.001591289 0.001404562 0.000423609 17 1 -0.000233315 -0.000098769 -0.000246880 18 6 -0.000106502 0.000339220 0.000100454 19 1 0.000587070 0.000155248 -0.000127184 20 1 -0.000704837 0.000486585 0.000228835 21 6 -0.000106502 0.000339220 -0.000100454 22 1 0.000587070 0.000155248 0.000127184 23 1 -0.000704837 0.000486585 -0.000228835 ------------------------------------------------------------------- Cartesian Forces: Max 0.028190907 RMS 0.008000408 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 = 0.000009884 at pt 28 Maximum DWI gradient std dev = 0.008835294 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 0.79599 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231723 -1.357090 1.139857 2 8 0 0.275987 -2.010109 0.000000 3 6 0 -0.231723 -1.357090 -1.139857 4 6 0 -1.043426 -0.174337 -0.731975 5 6 0 -1.043426 -0.174337 0.731975 6 1 0 -1.936272 0.076177 -1.318211 7 1 0 -1.936272 0.076177 1.318211 8 8 0 0.105581 -1.822083 -2.217833 9 8 0 0.105581 -1.822083 2.217833 10 6 0 -0.665216 2.382219 -0.682011 11 6 0 0.107731 1.368122 -1.339696 12 1 0 -1.342117 3.019823 -1.266886 13 1 0 0.031041 1.272755 -2.436911 14 6 0 -0.665216 2.382219 0.682011 15 6 0 0.107731 1.368122 1.339696 16 1 0 -1.342117 3.019823 1.266886 17 1 0 0.031041 1.272755 2.436911 18 6 0 1.446930 1.031730 0.761295 19 1 0 1.768822 0.023809 1.142835 20 1 0 2.205344 1.771297 1.136521 21 6 0 1.446930 1.031730 -0.761295 22 1 0 1.768822 0.023809 -1.142835 23 1 0 2.205344 1.771297 -1.136521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408359 0.000000 3 C 2.279714 1.408359 0.000000 4 C 2.358288 2.376278 1.491354 0.000000 5 C 1.491354 2.376278 2.358288 1.463951 0.000000 6 H 3.316902 3.314266 2.234178 1.097089 2.250154 7 H 2.234178 3.314266 3.316902 2.250154 1.097089 8 O 3.406475 2.232302 1.221484 2.498611 3.568844 9 O 1.221484 2.232302 3.406475 3.568844 2.498611 10 C 4.182051 4.543517 3.792093 2.584862 2.945908 11 C 3.700026 3.638068 2.753534 2.018332 2.827749 12 H 5.116909 5.433550 4.517353 3.252383 3.779856 13 H 4.447292 4.095819 2.944059 2.481000 3.645600 14 C 3.792093 4.543517 4.182051 2.945908 2.584862 15 C 2.753534 3.638068 3.700026 2.827749 2.018332 16 H 4.517353 5.433550 5.116909 3.779856 3.252383 17 H 2.944059 4.095819 4.447292 3.645600 2.481000 18 C 2.944087 3.347157 3.484065 3.144252 2.767188 19 H 2.430858 2.769738 3.334628 3.385693 2.849001 20 H 3.965617 4.394671 4.572527 4.222709 3.808366 21 C 3.484065 3.347157 2.944087 2.767188 3.144252 22 H 3.334628 2.769738 2.430858 2.849001 3.385693 23 H 4.572527 4.394671 3.965617 3.808366 4.222709 6 7 8 9 10 6 H 0.000000 7 H 2.636422 0.000000 8 O 2.929483 4.502905 0.000000 9 O 4.502905 2.929483 4.435665 0.000000 10 C 2.708904 3.306706 4.541919 5.165208 0.000000 11 C 2.418167 3.593263 3.308857 4.778433 1.434708 12 H 3.003449 3.962423 5.142390 6.138659 1.098550 13 H 2.560003 4.404891 3.103478 5.590189 2.189830 14 C 3.306706 2.708904 5.165208 4.541919 1.364023 15 C 3.593263 2.418167 4.778433 3.308857 2.390217 16 H 3.962423 3.003449 6.138659 5.142390 2.159383 17 H 4.404891 2.560003 5.590189 3.103478 3.382804 18 C 4.084542 3.559395 4.338048 3.473466 2.892770 19 H 4.448282 3.709612 4.179447 2.707269 3.849247 20 H 5.104128 4.478776 5.345378 4.300072 3.452593 21 C 3.559395 4.084542 3.473466 4.338048 2.508240 22 H 3.709612 4.448282 2.707269 4.179447 3.420380 23 H 4.478776 5.104128 4.300072 5.345378 2.969835 11 12 13 14 15 11 C 0.000000 12 H 2.198971 0.000000 13 H 1.104019 2.511328 0.000000 14 C 2.390217 2.159383 3.382804 0.000000 15 C 2.679392 3.409463 3.778589 1.434708 0.000000 16 H 3.409463 2.533771 4.319250 1.098550 2.198971 17 H 3.778589 4.319250 4.873822 2.189830 1.104019 18 C 2.514115 3.980554 3.505903 2.508240 1.497051 19 H 3.275571 4.945786 4.170651 3.420380 2.145963 20 H 3.270196 4.463144 4.212547 2.969835 2.145650 21 C 1.497051 3.462213 2.206927 2.892770 2.514115 22 H 2.145963 4.320813 2.500876 3.849247 3.275571 23 H 2.145650 3.763016 2.582083 3.452593 3.270196 16 17 18 19 20 16 H 0.000000 17 H 2.511328 0.000000 18 C 3.462213 2.206927 0.000000 19 H 4.320813 2.500876 1.124763 0.000000 20 H 3.763016 2.582083 1.123809 1.801196 0.000000 21 C 3.980554 3.505903 1.522589 2.178355 2.173443 22 H 4.945786 4.170651 2.178355 2.285671 2.905122 23 H 4.463144 4.212547 2.173443 2.905122 2.273041 21 22 23 21 C 0.000000 22 H 1.124763 0.000000 23 H 1.123809 1.801196 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2299095 0.8899806 0.6793507 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 471.4759618822 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000039 0.000041 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 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) = -0.645502469076E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 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=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.36D-06 Max=7.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.92D-07 Max=1.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.90D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.29D-09 Max=5.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460774 0.001819933 0.000141656 2 8 -0.004456633 0.001387925 0.000000000 3 6 0.000460774 0.001819933 -0.000141656 4 6 0.025462091 0.027651420 -0.012269702 5 6 0.025462091 0.027651420 0.012269702 6 1 -0.000735462 -0.001943051 0.001512122 7 1 -0.000735462 -0.001943051 -0.001512122 8 8 -0.000544588 -0.001115014 0.000883929 9 8 -0.000544588 -0.001115014 -0.000883929 10 6 -0.003959515 0.004268789 0.005063261 11 6 -0.019223381 -0.033917921 0.008864494 12 1 0.002007857 0.001715829 -0.000544271 13 1 -0.000328015 -0.000215164 0.000350352 14 6 -0.003959515 0.004268789 -0.005063261 15 6 -0.019223381 -0.033917921 -0.008864494 16 1 0.002007857 0.001715829 0.000544271 17 1 -0.000328015 -0.000215164 -0.000350352 18 6 -0.000672025 0.000178518 0.000087348 19 1 0.000755343 0.000211978 -0.000145440 20 1 -0.000994763 0.000650720 0.000303412 21 6 -0.000672025 0.000178518 -0.000087348 22 1 0.000755343 0.000211978 0.000145440 23 1 -0.000994763 0.000650720 -0.000303412 ------------------------------------------------------------------- Cartesian Forces: Max 0.033917921 RMS 0.009713413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008179 at pt 45 Maximum DWI gradient std dev = 0.005785603 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.06129 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231357 -1.356100 1.139920 2 8 0 0.274271 -2.009624 0.000000 3 6 0 -0.231357 -1.356100 -1.139920 4 6 0 -1.030788 -0.160797 -0.737699 5 6 0 -1.030788 -0.160797 0.737699 6 1 0 -1.940654 0.065923 -1.309944 7 1 0 -1.940654 0.065923 1.309944 8 8 0 0.105346 -1.822514 -2.217494 9 8 0 0.105346 -1.822514 2.217494 10 6 0 -0.667030 2.384155 -0.679690 11 6 0 0.098175 1.351577 -1.335263 12 1 0 -1.330412 3.029983 -1.270271 13 1 0 0.028959 1.271160 -2.434916 14 6 0 -0.667030 2.384155 0.679690 15 6 0 0.098175 1.351577 1.335263 16 1 0 -1.330412 3.029983 1.270271 17 1 0 0.028959 1.271160 2.434916 18 6 0 1.446452 1.031759 0.761326 19 1 0 1.773319 0.025085 1.142052 20 1 0 2.199171 1.775296 1.138355 21 6 0 1.446452 1.031759 -0.761326 22 1 0 1.773319 0.025085 -1.142052 23 1 0 2.199171 1.775296 -1.138355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407896 0.000000 3 C 2.279839 1.407896 0.000000 4 C 2.365014 2.380239 1.493191 0.000000 5 C 1.493191 2.380239 2.365014 1.475398 0.000000 6 H 3.308425 3.306016 2.229967 1.098510 2.252132 7 H 2.229967 3.306016 3.308425 2.252132 1.098510 8 O 3.406338 2.231777 1.221506 2.498379 3.575649 9 O 1.221506 2.231777 3.406338 3.575649 2.498379 10 C 4.182140 4.544592 3.793564 2.571472 2.935659 11 C 3.683292 3.620996 2.734642 1.979625 2.803392 12 H 5.123930 5.439323 4.523564 3.248767 3.781904 13 H 4.444064 4.092986 2.940625 2.460510 3.638550 14 C 3.793564 4.544592 4.182140 2.935659 2.571472 15 C 2.734642 3.620996 3.683292 2.803392 1.979625 16 H 4.523564 5.439323 5.123930 3.781904 3.248767 17 H 2.940625 4.092986 4.444064 3.638550 2.460510 18 C 2.942830 3.347184 3.483052 3.131451 2.749448 19 H 2.434421 2.773350 3.336734 3.380981 2.839202 20 H 3.963976 4.396215 4.572050 4.207216 3.787032 21 C 3.483052 3.347184 2.942830 2.749448 3.131451 22 H 3.336734 2.773350 2.434421 2.839202 3.380981 23 H 4.572050 4.396215 3.963976 3.787032 4.207216 6 7 8 9 10 6 H 0.000000 7 H 2.619888 0.000000 8 O 2.928474 4.493899 0.000000 9 O 4.493899 2.928474 4.434988 0.000000 10 C 2.719106 3.309828 4.545049 5.165879 0.000000 11 C 2.410471 3.578666 3.294425 4.764136 1.442751 12 H 3.026486 3.976877 5.148335 6.145944 1.098160 13 H 2.568566 4.399539 3.102245 5.587627 2.191797 14 C 3.309828 2.719106 5.165879 4.545049 1.359381 15 C 3.578666 2.410471 4.764136 3.294425 2.389936 16 H 3.976877 3.026486 6.145944 5.148335 2.158592 17 H 4.399539 2.568566 5.587627 3.102245 3.379930 18 C 4.086011 3.564591 4.338065 3.473596 2.893494 19 H 4.450568 3.717990 4.181185 2.711518 3.852176 20 H 5.104338 4.482136 5.346967 4.300335 3.448348 21 C 3.564591 4.086011 3.473596 4.338065 2.510467 22 H 3.717990 4.450568 2.711518 4.181185 3.425536 23 H 4.482136 5.104338 4.300335 5.346967 2.965837 11 12 13 14 15 11 C 0.000000 12 H 2.205024 0.000000 13 H 1.104759 2.509531 0.000000 14 C 2.389936 2.158592 3.379930 0.000000 15 C 2.670526 3.412729 3.771671 1.442751 0.000000 16 H 3.412729 2.540543 4.320852 1.098160 2.205024 17 H 3.771671 4.320852 4.869831 2.191797 1.104759 18 C 2.513130 3.978851 3.504648 2.510467 1.499846 19 H 3.271511 4.947915 4.170155 3.425536 2.145465 20 H 3.272997 4.453502 4.210966 2.965837 2.152323 21 C 1.499846 3.458742 2.206241 2.893494 2.513130 22 H 2.145465 4.321921 2.503396 3.852176 3.271511 23 H 2.152323 3.748279 2.577797 3.448348 3.272997 16 17 18 19 20 16 H 0.000000 17 H 2.509531 0.000000 18 C 3.458742 2.206241 0.000000 19 H 4.321921 2.503396 1.124806 0.000000 20 H 3.748279 2.577797 1.123202 1.801278 0.000000 21 C 3.978851 3.504648 1.522652 2.177862 2.174447 22 H 4.947915 4.170155 2.177862 2.284105 2.906002 23 H 4.453502 4.210966 2.174447 2.906002 2.276710 21 22 23 21 C 0.000000 22 H 1.124806 0.000000 23 H 1.123202 1.801278 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2328470 0.8924856 0.6803578 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 471.7637504369 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000069 0.000072 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 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) = -0.713333475071E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.16D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.65D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183754 0.002539597 0.000164986 2 8 -0.005558135 0.001432666 0.000000000 3 6 0.001183754 0.002539597 -0.000164986 4 6 0.029370503 0.031441532 -0.012657613 5 6 0.029370503 0.031441532 0.012657613 6 1 -0.000514586 -0.001847236 0.001708209 7 1 -0.000514586 -0.001847236 -0.001708209 8 8 -0.000845054 -0.001391721 0.001110745 9 8 -0.000845054 -0.001391721 -0.001110745 10 6 -0.003857740 0.004018576 0.004457842 11 6 -0.022638245 -0.038022522 0.010539390 12 1 0.002354751 0.001921156 -0.000635745 13 1 -0.000435457 -0.000368788 0.000462948 14 6 -0.003857740 0.004018576 -0.004457842 15 6 -0.022638245 -0.038022522 -0.010539390 16 1 0.002354751 0.001921156 0.000635745 17 1 -0.000435457 -0.000368788 -0.000462948 18 6 -0.001444171 -0.000082183 0.000063669 19 1 0.000897657 0.000271470 -0.000145254 20 1 -0.001292345 0.000803787 0.000365311 21 6 -0.001444171 -0.000082183 -0.000063669 22 1 0.000897657 0.000271470 0.000145254 23 1 -0.001292345 0.000803787 -0.000365311 ------------------------------------------------------------------- Cartesian Forces: Max 0.038022522 RMS 0.011009947 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 = 0.000005977 at pt 45 Maximum DWI gradient std dev = 0.004162985 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.32661 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230705 -1.354895 1.139988 2 8 0 0.272391 -2.009184 0.000000 3 6 0 -0.230705 -1.354895 -1.139988 4 6 0 -1.017942 -0.147212 -0.742908 5 6 0 -1.017942 -0.147212 0.742908 6 1 0 -1.943180 0.057421 -1.301574 7 1 0 -1.943180 0.057421 1.301574 8 8 0 0.105034 -1.822983 -2.217118 9 8 0 0.105034 -1.822983 2.217118 10 6 0 -0.668571 2.385735 -0.677911 11 6 0 0.088256 1.335215 -1.330619 12 1 0 -1.318284 3.039932 -1.273706 13 1 0 0.026537 1.268923 -2.432526 14 6 0 -0.668571 2.385735 0.677911 15 6 0 0.088256 1.335215 1.330619 16 1 0 -1.318284 3.039932 1.273706 17 1 0 0.026537 1.268923 2.432526 18 6 0 1.445675 1.031665 0.761344 19 1 0 1.778016 0.026531 1.141383 20 1 0 2.192151 1.779622 1.140282 21 6 0 1.445675 1.031665 -0.761344 22 1 0 1.778016 0.026531 -1.141383 23 1 0 2.192151 1.779622 -1.140282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407399 0.000000 3 C 2.279976 1.407399 0.000000 4 C 2.371400 2.384075 1.495297 0.000000 5 C 1.495297 2.384075 2.371400 1.485817 0.000000 6 H 3.299762 3.297530 2.225605 1.100021 2.253408 7 H 2.225605 3.297530 3.299762 2.253408 1.100021 8 O 3.406169 2.231209 1.221490 2.498516 3.582045 9 O 1.221490 2.231209 3.406169 3.582045 2.498516 10 C 4.181961 4.545359 3.794411 2.557754 2.925168 11 C 3.666378 3.604089 2.715653 1.940790 2.778629 12 H 5.130619 5.444827 4.529372 3.244971 3.783493 13 H 4.439983 4.089452 2.936197 2.439505 3.630394 14 C 3.794411 4.545359 4.181961 2.925168 2.557754 15 C 2.715653 3.604089 3.666378 2.778629 1.940790 16 H 4.529372 5.444827 5.130619 3.783493 3.244971 17 H 2.936197 4.089452 4.439983 3.630394 2.439505 18 C 2.940968 3.347089 3.481520 3.118001 2.731208 19 H 2.437888 2.777372 3.338855 3.376110 2.829549 20 H 3.961746 4.397815 4.571112 4.190918 3.765009 21 C 3.481520 3.347089 2.940968 2.731208 3.118001 22 H 3.338855 2.777372 2.437888 2.829549 3.376110 23 H 4.571112 4.397815 3.961746 3.765009 4.190918 6 7 8 9 10 6 H 0.000000 7 H 2.603148 0.000000 8 O 2.927341 4.484674 0.000000 9 O 4.484674 2.927341 4.434237 0.000000 10 C 2.726652 3.311198 4.547630 5.166524 0.000000 11 C 2.400069 3.562012 3.280302 4.749836 1.449968 12 H 3.047399 3.989728 5.154009 6.153018 1.097758 13 H 2.574213 4.392155 3.100395 5.584375 2.192970 14 C 3.311198 2.726652 5.166524 4.547630 1.355821 15 C 3.562012 2.400069 4.749836 3.280302 2.389680 16 H 3.989728 3.047399 6.153018 5.154009 2.158451 17 H 4.392155 2.574213 5.584375 3.100395 3.377168 18 C 4.085231 3.567259 4.337923 3.473560 2.893958 19 H 4.451549 3.724770 4.183193 2.716023 3.855057 20 H 5.101921 4.482516 5.348548 4.300512 3.443389 21 C 3.567259 4.085231 3.473560 4.337923 2.512071 22 H 3.724770 4.451549 2.716023 4.183193 3.430224 23 H 4.482516 5.101921 4.300512 5.348548 2.960556 11 12 13 14 15 11 C 0.000000 12 H 2.210804 0.000000 13 H 1.105623 2.507564 0.000000 14 C 2.389680 2.158451 3.377168 0.000000 15 C 2.661238 3.415688 3.764235 1.449968 0.000000 16 H 3.415688 2.547413 4.322172 1.097758 2.210804 17 H 3.764235 4.322172 4.865052 2.192970 1.105623 18 C 2.512177 3.976686 3.503005 2.512071 1.502931 19 H 3.267834 4.949780 4.169418 3.430224 2.145636 20 H 3.275549 4.442846 4.208997 2.960556 2.158726 21 C 1.502931 3.454724 2.205242 2.893958 2.512177 22 H 2.145636 4.322635 2.505647 3.855057 3.267834 23 H 2.158726 3.732203 2.573051 3.443389 3.275549 16 17 18 19 20 16 H 0.000000 17 H 2.507564 0.000000 18 C 3.454724 2.205242 0.000000 19 H 4.322635 2.505647 1.124801 0.000000 20 H 3.732203 2.573051 1.122613 1.801344 0.000000 21 C 3.976686 3.503005 1.522687 2.177410 2.175511 22 H 4.949780 4.169418 2.177410 2.282766 2.907032 23 H 4.442846 4.208997 2.175511 2.907032 2.280564 21 22 23 21 C 0.000000 22 H 1.124801 0.000000 23 H 1.122613 1.801344 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2360378 0.8951287 0.6814035 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 472.0824529796 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000095 0.000100 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 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) = -0.788572646852E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.10D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001998919 0.003330057 0.000174966 2 8 -0.006600805 0.001410153 0.000000000 3 6 0.001998919 0.003330057 -0.000174966 4 6 0.032572877 0.034332185 -0.012589410 5 6 0.032572877 0.034332185 0.012589410 6 1 -0.000226850 -0.001636970 0.001845670 7 1 -0.000226850 -0.001636970 -0.001845670 8 8 -0.001180290 -0.001637174 0.001324743 9 8 -0.001180290 -0.001637174 -0.001324743 10 6 -0.003561990 0.003545752 0.003755798 11 6 -0.025487064 -0.041026244 0.011970947 12 1 0.002643775 0.002044060 -0.000703774 13 1 -0.000548541 -0.000538763 0.000572641 14 6 -0.003561990 0.003545752 -0.003755798 15 6 -0.025487064 -0.041026244 -0.011970947 16 1 0.002643775 0.002044060 0.000703774 17 1 -0.000548541 -0.000538763 -0.000572641 18 6 -0.002339830 -0.000391660 0.000035869 19 1 0.001013269 0.000331729 -0.000129791 20 1 -0.001583873 0.000941950 0.000413344 21 6 -0.002339830 -0.000391660 -0.000035869 22 1 0.001013269 0.000331729 0.000129791 23 1 -0.001583873 0.000941950 -0.000413344 ------------------------------------------------------------------- Cartesian Forces: Max 0.041026244 RMS 0.012022190 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 = 0.000004251 at pt 45 Maximum DWI gradient std dev = 0.003053106 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 1.59192 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229779 -1.353469 1.140055 2 8 0 0.270356 -2.008788 0.000000 3 6 0 -0.229779 -1.353469 -1.140055 4 6 0 -1.004913 -0.133631 -0.747669 5 6 0 -1.004913 -0.133631 0.747669 6 1 0 -1.944039 0.050611 -1.293215 7 1 0 -1.944039 0.050611 1.293215 8 8 0 0.104645 -1.823484 -2.216710 9 8 0 0.104645 -1.823484 2.216710 10 6 0 -0.669863 2.386992 -0.676543 11 6 0 0.078052 1.319044 -1.325803 12 1 0 -1.305814 3.049569 -1.277157 13 1 0 0.023776 1.266073 -2.429802 14 6 0 -0.669863 2.386992 0.676543 15 6 0 0.078052 1.319044 1.325803 16 1 0 -1.305814 3.049569 1.277157 17 1 0 0.023776 1.266073 2.429802 18 6 0 1.444597 1.031455 0.761349 19 1 0 1.782848 0.028145 1.140858 20 1 0 2.184342 1.784233 1.142261 21 6 0 1.444597 1.031455 -0.761349 22 1 0 1.782848 0.028145 -1.140858 23 1 0 2.184342 1.784233 -1.142261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406877 0.000000 3 C 2.280109 1.406877 0.000000 4 C 2.377464 2.387788 1.497599 0.000000 5 C 1.497599 2.387788 2.377464 1.495337 0.000000 6 H 3.291037 3.288932 2.221167 1.101601 2.254132 7 H 2.221167 3.288932 3.291037 2.254132 1.101601 8 O 3.405968 2.230605 1.221450 2.498960 3.588072 9 O 1.221450 2.230605 3.405968 3.588072 2.498960 10 C 4.181477 4.545833 3.794676 2.543788 2.914477 11 C 3.649321 3.587367 2.696589 1.901925 2.753609 12 H 5.136876 5.449992 4.534687 3.240935 3.784603 13 H 4.435106 4.085272 2.930825 2.418045 3.621283 14 C 3.794676 4.545833 4.181477 2.914477 2.543788 15 C 2.696589 3.587367 3.649321 2.753609 1.901925 16 H 4.534687 5.449992 5.136876 3.784603 3.240935 17 H 2.930825 4.085272 4.435106 3.621283 2.418045 18 C 2.938506 3.346875 3.479474 3.103975 2.712511 19 H 2.441214 2.781777 3.340971 3.371099 2.819996 20 H 3.958934 4.399444 4.569696 4.173893 3.742359 21 C 3.479474 3.346875 2.938506 2.712511 3.103975 22 H 3.340971 2.781777 2.441214 2.819996 3.371099 23 H 4.569696 4.399444 3.958934 3.742359 4.173893 6 7 8 9 10 6 H 0.000000 7 H 2.586430 0.000000 8 O 2.926121 4.475367 0.000000 9 O 4.475367 2.926121 4.433419 0.000000 10 C 2.731755 3.310913 4.549735 5.167096 0.000000 11 C 2.387223 3.543590 3.266482 4.735566 1.456512 12 H 3.066160 4.000986 5.159341 6.159800 1.097351 13 H 2.577105 4.382978 3.097952 5.580499 2.193516 14 C 3.310913 2.731755 5.167096 4.549735 1.353086 15 C 3.543590 2.387223 4.735566 3.266482 2.389409 16 H 4.000986 3.066160 6.159800 5.159341 2.158792 17 H 4.382978 2.577105 5.580499 3.097952 3.374459 18 C 4.082419 3.567603 4.337624 3.473359 2.894125 19 H 4.451393 3.730067 4.185469 2.720726 3.857835 20 H 5.097109 4.480152 5.350089 4.300605 3.437711 21 C 3.567603 4.082419 3.473359 4.337624 2.513089 22 H 3.730067 4.451393 2.720726 4.185469 3.434463 23 H 4.480152 5.097109 4.300605 5.350089 2.954099 11 12 13 14 15 11 C 0.000000 12 H 2.216340 0.000000 13 H 1.106601 2.505445 0.000000 14 C 2.389409 2.158792 3.374459 0.000000 15 C 2.651606 3.418362 3.756371 1.456512 0.000000 16 H 3.418362 2.554313 4.323217 1.097351 2.216340 17 H 3.756371 4.323217 4.859604 2.193516 1.106601 18 C 2.511247 3.974047 3.501032 2.513089 1.506241 19 H 3.264532 4.951326 4.168502 3.434463 2.146382 20 H 3.277835 4.431236 4.206682 2.954099 2.164844 21 C 1.506241 3.450160 2.203977 2.894125 2.511247 22 H 2.146382 4.322894 2.507624 3.857835 3.264532 23 H 2.164844 3.714897 2.567937 3.437711 3.277835 16 17 18 19 20 16 H 0.000000 17 H 2.505445 0.000000 18 C 3.450160 2.203977 0.000000 19 H 4.322894 2.507624 1.124754 0.000000 20 H 3.714897 2.567937 1.122047 1.801401 0.000000 21 C 3.974047 3.501032 1.522699 2.177025 2.176610 22 H 4.951326 4.168502 2.177025 2.281715 2.908208 23 H 4.431236 4.206682 2.176610 2.908208 2.284523 21 22 23 21 C 0.000000 22 H 1.124754 0.000000 23 H 1.122047 1.801401 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2394639 0.8979007 0.6824852 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 472.4301822555 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000114 0.000124 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = -0.869654817467E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=6.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.05D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002842582 0.004147093 0.000172659 2 8 -0.007576305 0.001353560 0.000000000 3 6 0.002842582 0.004147093 -0.000172659 4 6 0.035216089 0.036514843 -0.012307501 5 6 0.035216089 0.036514843 0.012307501 6 1 0.000079147 -0.001371593 0.001938602 7 1 0.000079147 -0.001371593 -0.001938602 8 8 -0.001532521 -0.001846701 0.001521135 9 8 -0.001532521 -0.001846701 -0.001521135 10 6 -0.003173061 0.002974340 0.003104187 11 6 -0.027821371 -0.043232241 0.013160506 12 1 0.002886257 0.002105311 -0.000754301 13 1 -0.000660582 -0.000708530 0.000672120 14 6 -0.003173061 0.002974340 -0.003104187 15 6 -0.027821371 -0.043232241 -0.013160506 16 1 0.002886257 0.002105311 0.000754301 17 1 -0.000660582 -0.000708530 -0.000672120 18 6 -0.003291343 -0.000713790 0.000007311 19 1 0.001103485 0.000391162 -0.000103164 20 1 -0.001860531 0.001063326 0.000448383 21 6 -0.003291343 -0.000713790 -0.000007311 22 1 0.001103485 0.000391162 0.000103164 23 1 -0.001860531 0.001063326 -0.000448383 ------------------------------------------------------------------- Cartesian Forces: Max 0.043232241 RMS 0.012820578 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 = 0.000003465 at pt 29 Maximum DWI gradient std dev = 0.002296805 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 1.85725 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228598 -1.351824 1.140116 2 8 0 0.268175 -2.008430 0.000000 3 6 0 -0.228598 -1.351824 -1.140116 4 6 0 -0.991721 -0.120098 -0.752052 5 6 0 -0.991721 -0.120098 0.752052 6 1 0 -1.943459 0.045339 -1.284924 7 1 0 -1.943459 0.045339 1.284924 8 8 0 0.104181 -1.824010 -2.216272 9 8 0 0.104181 -1.824010 2.216272 10 6 0 -0.670934 2.387963 -0.675481 11 6 0 0.067632 1.303065 -1.320857 12 1 0 -1.293042 3.058844 -1.280607 13 1 0 0.020692 1.262666 -2.426805 14 6 0 -0.670934 2.387963 0.675481 15 6 0 0.067632 1.303065 1.320857 16 1 0 -1.293042 3.058844 1.280607 17 1 0 0.020692 1.262666 2.426805 18 6 0 1.443231 1.031140 0.761345 19 1 0 1.787762 0.029923 1.140492 20 1 0 2.175804 1.789087 1.144262 21 6 0 1.443231 1.031140 -0.761345 22 1 0 1.787762 0.029923 -1.140492 23 1 0 2.175804 1.789087 -1.144262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406336 0.000000 3 C 2.280233 1.406336 0.000000 4 C 2.383235 2.391384 1.500033 0.000000 5 C 1.500033 2.391384 2.383235 1.504104 0.000000 6 H 3.282321 3.280293 2.216705 1.103235 2.254428 7 H 2.216705 3.280293 3.282321 2.254428 1.103235 8 O 3.405737 2.229970 1.221397 2.499651 3.593781 9 O 1.221397 2.229970 3.405737 3.593781 2.499651 10 C 4.180677 4.546040 3.794411 2.529652 2.903640 11 C 3.632159 3.570838 2.677472 1.863105 2.728475 12 H 5.142659 5.454780 4.539469 3.236640 3.785257 13 H 4.429518 4.080527 2.924598 2.396208 3.611392 14 C 3.794411 4.546040 4.180677 2.903640 2.529652 15 C 2.677472 3.570838 3.632159 2.728475 1.863105 16 H 4.539469 5.454780 5.142659 3.785257 3.236640 17 H 2.924598 4.080527 4.429518 3.611392 2.396208 18 C 2.935473 3.346550 3.476936 3.089451 2.693404 19 H 2.444368 2.786531 3.343069 3.365971 2.810502 20 H 3.955564 4.401082 4.567807 4.156225 3.719144 21 C 3.476936 3.346550 2.935473 2.693404 3.089451 22 H 3.343069 2.786531 2.444368 2.810502 3.365971 23 H 4.567807 4.401082 3.955564 3.719144 4.156225 6 7 8 9 10 6 H 0.000000 7 H 2.569848 0.000000 8 O 2.924842 4.466057 0.000000 9 O 4.466057 2.924842 4.432544 0.000000 10 C 2.734708 3.309138 4.551434 5.167567 0.000000 11 C 2.372268 3.523700 3.252953 4.721357 1.462530 12 H 3.082901 4.010762 5.164297 6.166252 1.096940 13 H 2.577532 4.372266 3.094974 5.576083 2.193576 14 C 3.309138 2.734708 5.167567 4.551434 1.350962 15 C 3.523700 2.372268 4.721357 3.252953 2.389111 16 H 4.010762 3.082901 6.166252 5.164297 2.159486 17 H 4.372266 2.577532 5.576083 3.094974 3.371768 18 C 4.077829 3.565895 4.337181 3.473003 2.893982 19 H 4.450269 3.734048 4.188004 2.725585 3.860479 20 H 5.090180 4.475352 5.351568 4.300615 3.431332 21 C 3.565895 4.077829 3.473003 4.337181 2.513570 22 H 3.734048 4.450269 2.725585 4.188004 3.438281 23 H 4.475352 5.090180 4.300615 5.351568 2.946579 11 12 13 14 15 11 C 0.000000 12 H 2.221670 0.000000 13 H 1.107681 2.503183 0.000000 14 C 2.389111 2.159486 3.371768 0.000000 15 C 2.641713 3.420791 3.748173 1.462530 0.000000 16 H 3.420791 2.561214 4.324010 1.096940 2.221670 17 H 3.748173 4.324010 4.853610 2.193576 1.107681 18 C 2.510334 3.970937 3.498788 2.513570 1.509724 19 H 3.261591 4.952519 4.167469 3.438281 2.147619 20 H 3.279850 4.418730 4.204063 2.946579 2.170666 21 C 1.509724 3.445055 2.202493 2.893982 2.510334 22 H 2.147619 4.322656 2.509341 3.860479 3.261591 23 H 2.170666 3.696454 2.562526 3.431332 3.279850 16 17 18 19 20 16 H 0.000000 17 H 2.503183 0.000000 18 C 3.445055 2.202493 0.000000 19 H 4.322656 2.509341 1.124674 0.000000 20 H 3.696454 2.562526 1.121504 1.801457 0.000000 21 C 3.970937 3.498788 1.522690 2.176723 2.177725 22 H 4.952519 4.167469 2.176723 2.280984 2.909525 23 H 4.418730 4.204063 2.177725 2.909525 2.288525 21 22 23 21 C 0.000000 22 H 1.124674 0.000000 23 H 1.121504 1.801457 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2431012 0.9007891 0.6835980 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 472.8043870107 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000129 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 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) = -0.955292359283E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-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 0.003675277 0.004952007 0.000161882 2 8 -0.008479965 0.001284954 0.000000000 3 6 0.003675277 0.004952007 -0.000161882 4 6 0.037318103 0.038028411 -0.011913459 5 6 0.037318103 0.038028411 0.011913459 6 1 0.000374256 -0.001090867 0.001998683 7 1 0.000374256 -0.001090867 -0.001998683 8 8 -0.001888533 -0.002019495 0.001697189 9 8 -0.001888533 -0.002019495 -0.001697189 10 6 -0.002744378 0.002371934 0.002545368 11 6 -0.029625382 -0.044728861 0.014080680 12 1 0.003090100 0.002120024 -0.000791779 13 1 -0.000766336 -0.000866960 0.000756397 14 6 -0.002744378 0.002371934 -0.002545368 15 6 -0.029625382 -0.044728861 -0.014080680 16 1 0.003090100 0.002120024 0.000791779 17 1 -0.000766336 -0.000866960 -0.000756397 18 6 -0.004247040 -0.001024748 -0.000020548 19 1 0.001170289 0.000448748 -0.000069093 20 1 -0.002116373 0.001167329 0.000471795 21 6 -0.004247040 -0.001024748 0.000020548 22 1 0.001170289 0.000448748 0.000069093 23 1 -0.002116373 0.001167329 -0.000471795 ------------------------------------------------------------------- Cartesian Forces: Max 0.044728861 RMS 0.013417449 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 = 0.000003652 at pt 19 Maximum DWI gradient std dev = 0.001798473 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.12258 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227175 -1.349965 1.140172 2 8 0 0.265846 -2.008104 0.000000 3 6 0 -0.227175 -1.349965 -1.140172 4 6 0 -0.978382 -0.106648 -0.756124 5 6 0 -0.978382 -0.106648 0.756124 6 1 0 -1.941664 0.041403 -1.276704 7 1 0 -1.941664 0.041403 1.276704 8 8 0 0.103641 -1.824557 -2.215807 9 8 0 0.103641 -1.824557 2.215807 10 6 0 -0.671812 2.388686 -0.674646 11 6 0 0.057058 1.287274 -1.315820 12 1 0 -1.279958 3.067761 -1.284063 13 1 0 0.017303 1.258764 -2.423592 14 6 0 -0.671812 2.388686 0.674646 15 6 0 0.057058 1.287274 1.315820 16 1 0 -1.279958 3.067761 1.284063 17 1 0 0.017303 1.258764 2.423592 18 6 0 1.441585 1.030733 0.761331 19 1 0 1.792732 0.031869 1.140292 20 1 0 2.166570 1.794164 1.146267 21 6 0 1.441585 1.030733 -0.761331 22 1 0 1.792732 0.031869 -1.140292 23 1 0 2.166570 1.794164 -1.146267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405777 0.000000 3 C 2.280344 1.405777 0.000000 4 C 2.388742 2.394861 1.502545 0.000000 5 C 1.502545 2.394861 2.388742 1.512248 0.000000 6 H 3.273633 3.271629 2.212243 1.104915 2.254379 7 H 2.212243 3.271629 3.273633 2.254379 1.104915 8 O 3.405476 2.229305 1.221338 2.500531 3.599216 9 O 1.221338 2.229305 3.405476 3.599216 2.500531 10 C 4.179567 4.546000 3.793670 2.515416 2.892711 11 C 3.614930 3.554503 2.658321 1.824394 2.703351 12 H 5.147968 5.459189 4.543717 3.232112 3.785524 13 H 4.423308 4.075292 2.917603 2.374066 3.600880 14 C 3.793670 4.546000 4.179567 2.892711 2.515416 15 C 2.658321 3.554503 3.614930 2.703351 1.824394 16 H 4.543717 5.459189 5.147968 3.785524 3.232112 17 H 2.917603 4.075292 4.423308 3.600880 2.374066 18 C 2.931894 3.346120 3.473931 3.074499 2.673930 19 H 2.447343 2.791619 3.345147 3.360752 2.801043 20 H 3.951657 4.402717 4.565453 4.137982 3.695405 21 C 3.473931 3.346120 2.931894 2.673930 3.074499 22 H 3.345147 2.791619 2.447343 2.801043 3.360752 23 H 4.565453 4.402717 3.951657 3.695405 4.137982 6 7 8 9 10 6 H 0.000000 7 H 2.553409 0.000000 8 O 2.923524 4.456760 0.000000 9 O 4.456760 2.923524 4.431613 0.000000 10 C 2.735825 3.306059 4.552793 5.167926 0.000000 11 C 2.355550 3.502609 3.239697 4.707234 1.468150 12 H 3.097863 4.019233 5.168875 6.172375 1.096528 13 H 2.575825 4.360243 3.091521 5.571207 2.193266 14 C 3.306059 2.735825 5.167926 4.552793 1.349291 15 C 3.502609 2.355550 4.707234 3.239697 2.388789 16 H 4.019233 3.097863 6.172375 5.168875 2.160445 17 H 4.360243 2.575825 5.571207 3.091521 3.369077 18 C 4.071699 3.562409 4.336602 3.472502 2.893529 19 H 4.448334 3.736899 4.190793 2.730582 3.862974 20 H 5.081392 4.468419 5.352976 4.300550 3.424265 21 C 3.562409 4.071699 3.472502 4.336602 2.513563 22 H 3.736899 4.448334 2.730582 4.190793 3.441714 23 H 4.468419 5.081392 4.300550 5.352976 2.938077 11 12 13 14 15 11 C 0.000000 12 H 2.226827 0.000000 13 H 1.108852 2.500777 0.000000 14 C 2.388789 2.160445 3.369077 0.000000 15 C 2.631640 3.423031 3.739733 1.468150 0.000000 16 H 3.423031 2.568126 4.324588 1.096528 2.226827 17 H 3.739733 4.324588 4.847185 2.193266 1.108852 18 C 2.509439 3.967356 3.496329 2.513563 1.513336 19 H 3.259002 4.953339 4.166377 3.441714 2.149283 20 H 3.281592 4.405349 4.201178 2.938077 2.176172 21 C 1.513336 3.439408 2.200839 2.893529 2.509439 22 H 2.149283 4.321890 2.510833 3.862974 3.259002 23 H 2.176172 3.676900 2.556866 3.424265 3.281592 16 17 18 19 20 16 H 0.000000 17 H 2.500777 0.000000 18 C 3.439408 2.200839 0.000000 19 H 4.321890 2.510833 1.124565 0.000000 20 H 3.676900 2.556866 1.120984 1.801520 0.000000 21 C 3.967356 3.496329 1.522662 2.176512 2.178843 22 H 4.953339 4.166377 2.176512 2.280585 2.910977 23 H 4.405349 4.201178 2.178843 2.910977 2.292533 21 22 23 21 C 0.000000 22 H 1.124565 0.000000 23 H 1.120984 1.801520 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2469272 0.9037815 0.6847363 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 473.2026325238 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000141 0.000162 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 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) = -0.104413325173 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004472241 0.005710089 0.000147212 2 8 -0.009305156 0.001214932 0.000000000 3 6 0.004472241 0.005710089 -0.000147212 4 6 0.038789059 0.038780321 -0.011413247 5 6 0.038789059 0.038780321 0.011413247 6 1 0.000640420 -0.000819820 0.002032757 7 1 0.000640420 -0.000819820 -0.002032757 8 8 -0.002237676 -0.002157165 0.001849794 9 8 -0.002237676 -0.002157165 -0.001849794 10 6 -0.002299872 0.001774339 0.002076702 11 6 -0.030812331 -0.045437390 0.014670706 12 1 0.003259053 0.002098036 -0.000818555 13 1 -0.000861692 -0.001006656 0.000820536 14 6 -0.002299872 0.001774339 -0.002076702 15 6 -0.030812331 -0.045437390 -0.014670706 16 1 0.003259053 0.002098036 0.000818555 17 1 -0.000861692 -0.001006656 -0.000820536 18 6 -0.005165870 -0.001306752 -0.000046883 19 1 0.001215163 0.000503795 -0.000030400 20 1 -0.002345916 0.001253737 0.000484299 21 6 -0.005165870 -0.001306752 0.000046883 22 1 0.001215163 0.000503795 0.000030400 23 1 -0.002345916 0.001253737 -0.000484299 ------------------------------------------------------------------- Cartesian Forces: Max 0.045437390 RMS 0.013780071 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 = 0.000004400 at pt 28 Maximum DWI gradient std dev = 0.001493394 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.38792 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225512 -1.347892 1.140222 2 8 0 0.263358 -2.007803 0.000000 3 6 0 -0.225512 -1.347892 -1.140222 4 6 0 -0.964900 -0.093323 -0.759932 5 6 0 -0.964900 -0.093323 0.759932 6 1 0 -1.938848 0.038590 -1.268514 7 1 0 -1.938848 0.038590 1.268514 8 8 0 0.103022 -1.825126 -2.215314 9 8 0 0.103022 -1.825126 2.215314 10 6 0 -0.672519 2.389193 -0.673978 11 6 0 0.046379 1.271670 -1.310734 12 1 0 -1.266482 3.076368 -1.287546 13 1 0 0.013612 1.254410 -2.420216 14 6 0 -0.672519 2.389193 0.673978 15 6 0 0.046379 1.271670 1.310734 16 1 0 -1.266482 3.076368 1.287546 17 1 0 0.013612 1.254410 2.420216 18 6 0 1.439663 1.030242 0.761309 19 1 0 1.797756 0.033997 1.140261 20 1 0 2.156629 1.799472 1.148265 21 6 0 1.439663 1.030242 -0.761309 22 1 0 1.797756 0.033997 -1.140261 23 1 0 2.156629 1.799472 -1.148265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405198 0.000000 3 C 2.280444 1.405198 0.000000 4 C 2.393997 2.398196 1.505078 0.000000 5 C 1.505078 2.398196 2.393997 1.519864 0.000000 6 H 3.264945 3.262907 2.207784 1.106631 2.254012 7 H 2.207784 3.262907 3.264945 2.254012 1.106631 8 O 3.405189 2.228608 1.221274 2.501547 3.604398 9 O 1.221274 2.228608 3.405189 3.604398 2.501547 10 C 4.178150 4.545732 3.792492 2.501151 2.881747 11 C 3.597668 3.538367 2.639148 1.785853 2.678347 12 H 5.152839 5.463239 4.547461 3.227425 3.785506 13 H 4.416545 4.069625 2.909903 2.351683 3.589876 14 C 3.792492 4.545732 4.178150 2.881747 2.501151 15 C 2.639148 3.538367 3.597668 2.678347 1.785853 16 H 4.547461 5.463239 5.152839 3.785506 3.227425 17 H 2.909903 4.069625 4.416545 3.589876 2.351683 18 C 2.927782 3.345595 3.470468 3.059165 2.654114 19 H 2.450149 2.797055 3.347212 3.355475 2.791617 20 H 3.947222 4.404354 4.562638 4.119203 3.671160 21 C 3.470468 3.345595 2.927782 2.654114 3.059165 22 H 3.347212 2.797055 2.450149 2.791617 3.355475 23 H 4.562638 4.404354 3.947222 3.671160 4.119203 6 7 8 9 10 6 H 0.000000 7 H 2.537029 0.000000 8 O 2.922174 4.447441 0.000000 9 O 4.447441 2.922174 4.430628 0.000000 10 C 2.735396 3.301848 4.553862 5.168168 0.000000 11 C 2.337390 3.480536 3.226704 4.693226 1.473475 12 H 3.111356 4.026614 5.173098 6.178205 1.096115 13 H 2.572301 4.347073 3.087640 5.565938 2.192682 14 C 3.301848 2.735396 5.168168 4.553862 1.347956 15 C 3.480536 2.337390 4.693226 3.226704 2.388463 16 H 4.026614 3.111356 6.178205 5.173098 2.161615 17 H 4.347073 2.572301 5.565938 3.087640 3.366385 18 C 4.064221 3.557382 4.335899 3.471868 2.892768 19 H 4.445720 3.738807 4.193846 2.735727 3.865317 20 H 5.070943 4.459607 5.354314 4.300419 3.416493 21 C 3.557382 4.064221 3.471868 4.335899 2.513103 22 H 3.738807 4.445720 2.735727 4.193846 3.444797 23 H 4.459607 5.070943 4.300419 5.354314 2.928618 11 12 13 14 15 11 C 0.000000 12 H 2.231833 0.000000 13 H 1.110100 2.498222 0.000000 14 C 2.388463 2.161615 3.366385 0.000000 15 C 2.621468 3.425142 3.731134 1.473475 0.000000 16 H 3.425142 2.575092 4.325005 1.096115 2.231833 17 H 3.731134 4.325005 4.840432 2.192682 1.110100 18 C 2.508563 3.963288 3.493704 2.513103 1.517035 19 H 3.256767 4.953769 4.165282 3.444797 2.151330 20 H 3.283049 4.391051 4.198056 2.928618 2.181314 21 C 1.517035 3.433188 2.199055 2.892768 2.508563 22 H 2.151330 4.320564 2.512143 3.865317 3.256767 23 H 2.181314 3.656167 2.550975 3.416493 3.283049 16 17 18 19 20 16 H 0.000000 17 H 2.498222 0.000000 18 C 3.433188 2.199055 0.000000 19 H 4.320564 2.512143 1.124429 0.000000 20 H 3.656167 2.550975 1.120487 1.801598 0.000000 21 C 3.963288 3.493704 1.522617 2.176397 2.179960 22 H 4.953769 4.165282 2.176397 2.280522 2.912567 23 H 4.391051 4.198056 2.179960 2.912567 2.296531 21 22 23 21 C 0.000000 22 H 1.124429 0.000000 23 H 1.120487 1.801598 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2509265 0.9068678 0.6858944 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 473.6231055116 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000149 0.000177 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 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) = -0.113450893367 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 0.005215759 0.006386036 0.000133439 2 8 -0.010039118 0.001142969 0.000000000 3 6 0.005215759 0.006386036 -0.000133439 4 6 0.039454749 0.038577108 -0.010754170 5 6 0.039454749 0.038577108 0.010754170 6 1 0.000864540 -0.000574128 0.002042461 7 1 0.000864540 -0.000574128 -0.002042461 8 8 -0.002569920 -0.002262511 0.001973836 9 8 -0.002569920 -0.002262511 -0.001973836 10 6 -0.001846772 0.001203158 0.001681349 11 6 -0.031233627 -0.045159272 0.014837810 12 1 0.003392536 0.002045053 -0.000834730 13 1 -0.000942928 -0.001121745 0.000858410 14 6 -0.001846772 0.001203158 -0.001681349 15 6 -0.031233627 -0.045159272 -0.014837810 16 1 0.003392536 0.002045053 0.000834730 17 1 -0.000942928 -0.001121745 -0.000858410 18 6 -0.006010956 -0.001542710 -0.000070594 19 1 0.001238363 0.000555696 0.000010943 20 1 -0.002542186 0.001321831 0.000485333 21 6 -0.006010956 -0.001542710 0.000070594 22 1 0.001238363 0.000555696 -0.000010943 23 1 -0.002542186 0.001321831 -0.000485333 ------------------------------------------------------------------- Cartesian Forces: Max 0.045159272 RMS 0.013843076 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= -0.0026480544 Current lowest Hessian eigenvalue = 0.0003070579 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005549 at pt 28 Maximum DWI gradient std dev = 0.001350111 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.65326 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223593 -1.345591 1.140269 2 8 0 0.260678 -2.007519 0.000000 3 6 0 -0.223593 -1.345591 -1.140269 4 6 0 -0.951269 -0.080173 -0.763502 5 6 0 -0.951269 -0.080173 0.763502 6 1 0 -1.935166 0.036695 -1.260271 7 1 0 -1.935166 0.036695 1.260271 8 8 0 0.102317 -1.825722 -2.214791 9 8 0 0.102317 -1.825722 2.214791 10 6 0 -0.673071 2.389511 -0.673437 11 6 0 0.035636 1.256263 -1.305642 12 1 0 -1.252455 3.084757 -1.291095 13 1 0 0.009602 1.249617 -2.416723 14 6 0 -0.673071 2.389511 0.673437 15 6 0 0.035636 1.256263 1.305642 16 1 0 -1.252455 3.084757 1.291095 17 1 0 0.009602 1.249617 2.416723 18 6 0 1.437455 1.029678 0.761279 19 1 0 1.802863 0.036340 1.140403 20 1 0 2.145911 1.805059 1.150256 21 6 0 1.437455 1.029678 -0.761279 22 1 0 1.802863 0.036340 -1.140403 23 1 0 2.145911 1.805059 -1.150256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404592 0.000000 3 C 2.280537 1.404592 0.000000 4 C 2.398987 2.401336 1.507565 0.000000 5 C 1.507565 2.401336 2.398987 1.527003 0.000000 6 H 3.256193 3.254048 2.203316 1.108373 2.253302 7 H 2.203316 3.254048 3.256193 2.253302 1.108373 8 O 3.404874 2.227875 1.221205 2.502644 3.609323 9 O 1.221205 2.227875 3.404874 3.609323 2.502644 10 C 4.176427 4.545248 3.790904 2.486934 2.870805 11 C 3.580408 3.522445 2.619960 1.747558 2.653563 12 H 5.157333 5.466972 4.550747 3.222709 3.785349 13 H 4.409272 4.063561 2.901521 2.329110 3.578469 14 C 3.790904 4.545248 4.176427 2.870805 2.486934 15 C 2.619960 3.522445 3.580408 2.653563 1.747558 16 H 4.550747 5.466972 5.157333 3.785349 3.222709 17 H 2.901521 4.063561 4.409272 3.578469 2.329110 18 C 2.923118 3.344984 3.466535 3.043473 2.633966 19 H 2.452806 2.802894 3.349286 3.350175 2.782243 20 H 3.942239 4.406012 4.559347 4.099890 3.646396 21 C 3.466535 3.344984 2.923118 2.633966 3.043473 22 H 3.349286 2.802894 2.452806 2.782243 3.350175 23 H 4.559347 4.406012 3.942239 3.646396 4.099890 6 7 8 9 10 6 H 0.000000 7 H 2.520543 0.000000 8 O 2.920795 4.438017 0.000000 9 O 4.438017 2.920795 4.429582 0.000000 10 C 2.733679 3.296642 4.554688 5.168295 0.000000 11 C 2.318074 3.457646 3.213974 4.679372 1.478580 12 H 3.123736 4.033144 5.177010 6.183806 1.095699 13 H 2.567232 4.332850 3.083356 5.560326 2.191905 14 C 3.296642 2.733679 5.168295 4.554688 1.346874 15 C 3.457646 2.318074 4.679372 3.213974 2.388152 16 H 4.033144 3.123736 6.183806 5.177010 2.162970 17 H 4.332850 2.567232 5.560326 3.083356 3.363701 18 C 4.055521 3.550998 4.335077 3.471110 2.891690 19 H 4.442533 3.739950 4.197196 2.741065 3.867516 20 H 5.058947 4.449091 5.355594 4.300242 3.407947 21 C 3.550998 4.055521 3.471110 4.335077 2.512206 22 H 3.739950 4.442533 2.741065 4.197196 3.447567 23 H 4.449091 5.058947 4.300242 5.355594 2.918150 11 12 13 14 15 11 C 0.000000 12 H 2.236690 0.000000 13 H 1.111406 2.495509 0.000000 14 C 2.388152 2.162970 3.363701 0.000000 15 C 2.611284 3.427188 3.722462 1.478580 0.000000 16 H 3.427188 2.582191 4.325326 1.095699 2.236690 17 H 3.722462 4.325326 4.833446 2.191905 1.111406 18 C 2.507708 3.958687 3.490964 2.512206 1.520779 19 H 3.254910 4.953787 4.164249 3.447567 2.153742 20 H 3.284185 4.375696 4.194720 2.918150 2.185997 21 C 1.520779 3.426321 2.197188 2.891690 2.507708 22 H 2.153742 4.318625 2.513328 3.867516 3.254910 23 H 2.185997 3.634055 2.544852 3.407947 3.284185 16 17 18 19 20 16 H 0.000000 17 H 2.495509 0.000000 18 C 3.426321 2.197188 0.000000 19 H 4.318625 2.513328 1.124268 0.000000 20 H 3.634055 2.544852 1.120013 1.801707 0.000000 21 C 3.958687 3.490964 1.522557 2.176382 2.181075 22 H 4.953787 4.164249 2.176382 2.280806 2.914304 23 H 4.375696 4.194720 2.181075 2.914304 2.300512 21 22 23 21 C 0.000000 22 H 1.124268 0.000000 23 H 1.120013 1.801707 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2550943 0.9100424 0.6870662 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 474.0649132880 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000157 0.000193 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 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) = -0.122426171888 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.57D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-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 0.005889060 0.006938409 0.000125641 2 8 -0.010658983 0.001057381 0.000000000 3 6 0.005889060 0.006938409 -0.000125641 4 6 0.039079389 0.037158702 -0.009851461 5 6 0.039079389 0.037158702 0.009851461 6 1 0.001034641 -0.000364551 0.002024482 7 1 0.001034641 -0.000364551 -0.002024482 8 8 -0.002873904 -0.002338861 0.002060757 9 8 -0.002873904 -0.002338861 -0.002060757 10 6 -0.001383034 0.000676603 0.001341015 11 6 -0.030696116 -0.043618119 0.014463869 12 1 0.003485345 0.001963656 -0.000837995 13 1 -0.001005956 -0.001205971 0.000862064 14 6 -0.001383034 0.000676603 -0.001341015 15 6 -0.030696116 -0.043618119 -0.014463869 16 1 0.003485345 0.001963656 0.000837995 17 1 -0.001005956 -0.001205971 -0.000862064 18 6 -0.006743465 -0.001711919 -0.000089549 19 1 0.001238489 0.000603654 0.000053543 20 1 -0.002694958 0.001369706 0.000472705 21 6 -0.006743465 -0.001711919 0.000089549 22 1 0.001238489 0.000603654 -0.000053543 23 1 -0.002694958 0.001369706 -0.000472705 ------------------------------------------------------------------- Cartesian Forces: Max 0.043618119 RMS 0.013519988 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 = 0.000006949 at pt 19 Maximum DWI gradient std dev = 0.001363543 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.91861 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221375 -1.343035 1.140316 2 8 0 0.257749 -2.007253 0.000000 3 6 0 -0.221375 -1.343035 -1.140316 4 6 0 -0.937473 -0.067277 -0.766832 5 6 0 -0.937473 -0.067277 0.766832 6 1 0 -1.930735 0.035528 -1.251853 7 1 0 -1.930735 0.035528 1.251853 8 8 0 0.101509 -1.826359 -2.214231 9 8 0 0.101509 -1.826359 2.214231 10 6 0 -0.673473 2.389661 -0.672992 11 6 0 0.024870 1.241081 -1.300600 12 1 0 -1.237608 3.093072 -1.294767 13 1 0 0.005218 1.244363 -2.413167 14 6 0 -0.673473 2.389661 0.672992 15 6 0 0.024870 1.241081 1.300600 16 1 0 -1.237608 3.093072 1.294767 17 1 0 0.005218 1.244363 2.413167 18 6 0 1.434926 1.029047 0.761242 19 1 0 1.808112 0.038961 1.140736 20 1 0 2.134260 1.811023 1.152235 21 6 0 1.434926 1.029047 -0.761242 22 1 0 1.808112 0.038961 -1.140736 23 1 0 2.134260 1.811023 -1.152235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403947 0.000000 3 C 2.280632 1.403947 0.000000 4 C 2.403657 2.404183 1.509916 0.000000 5 C 1.509916 2.404183 2.403657 1.533663 0.000000 6 H 3.247279 3.244927 2.198815 1.110128 2.252160 7 H 2.198815 3.244927 3.247279 2.252160 1.110128 8 O 3.404533 2.227095 1.221126 2.503761 3.613944 9 O 1.221126 2.227095 3.404533 3.613944 2.503761 10 C 4.174386 4.544551 3.788905 2.472862 2.859953 11 C 3.563196 3.506775 2.600766 1.709624 2.629102 12 H 5.161531 5.470451 4.553639 3.218167 3.785244 13 H 4.401502 4.057112 2.892425 2.306401 3.566716 14 C 3.788905 4.544551 4.174386 2.859953 2.472862 15 C 2.600766 3.506775 3.563196 2.629102 1.709624 16 H 4.553639 5.470451 5.161531 3.785244 3.218167 17 H 2.892425 4.057112 4.401502 3.566716 2.306401 18 C 2.917842 3.344302 3.462084 3.027410 2.613472 19 H 2.455347 2.809252 3.351406 3.344897 2.772964 20 H 3.936653 4.407740 4.555533 4.079996 3.621062 21 C 3.462084 3.344302 2.917842 2.613472 3.027410 22 H 3.351406 2.809252 2.455347 2.772964 3.344897 23 H 4.555533 4.407740 3.936653 3.621062 4.079996 6 7 8 9 10 6 H 0.000000 7 H 2.503706 0.000000 8 O 2.919385 4.428361 0.000000 9 O 4.428361 2.919385 4.428462 0.000000 10 C 2.730884 3.290544 4.555309 5.168315 0.000000 11 C 2.297852 3.434060 3.201528 4.665737 1.483513 12 H 3.135417 4.039093 5.180680 6.189273 1.095280 13 H 2.560829 4.317589 3.078665 5.554406 2.191013 14 C 3.290544 2.730884 5.168315 4.555309 1.345984 15 C 3.434060 2.297852 4.665737 3.201528 2.387883 16 H 4.039093 3.135417 6.189273 5.180680 2.164511 17 H 4.317589 2.560829 5.554406 3.078665 3.361058 18 C 4.045653 3.543367 4.334142 3.470234 2.890267 19 H 4.438859 3.740499 4.200918 2.746690 3.869582 20 H 5.045414 4.436946 5.356838 4.300053 3.398476 21 C 3.543367 4.045653 3.470234 4.334142 2.510857 22 H 3.740499 4.438859 2.746690 4.200918 3.450049 23 H 4.436946 5.045414 4.300053 5.356838 2.906520 11 12 13 14 15 11 C 0.000000 12 H 2.241373 0.000000 13 H 1.112746 2.492621 0.000000 14 C 2.387883 2.164511 3.361058 0.000000 15 C 2.601200 3.429235 3.713821 1.483513 0.000000 16 H 3.429235 2.589534 4.325635 1.095280 2.241373 17 H 3.713821 4.325635 4.826335 2.191013 1.112746 18 C 2.506872 3.953455 3.488166 2.510857 1.524508 19 H 3.253485 4.953350 4.163370 3.450049 2.156526 20 H 3.284929 4.359009 4.191183 2.906520 2.190062 21 C 1.524508 3.418667 2.195287 2.890267 2.506872 22 H 2.156526 4.315985 2.514459 3.869582 3.253485 23 H 2.190062 3.610188 2.538478 3.398476 3.284929 16 17 18 19 20 16 H 0.000000 17 H 2.492621 0.000000 18 C 3.418667 2.195287 0.000000 19 H 4.315985 2.514459 1.124079 0.000000 20 H 3.610188 2.538478 1.119567 1.801862 0.000000 21 C 3.953455 3.488166 1.522484 2.176478 2.182189 22 H 4.953350 4.163370 2.176478 2.281471 2.916212 23 H 4.359009 4.191183 2.182189 2.916212 2.304470 21 22 23 21 C 0.000000 22 H 1.124079 0.000000 23 H 1.119567 1.801862 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2594401 0.9133045 0.6882450 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 474.5282525376 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000165 0.000209 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 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) = -0.131064934615 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=5.84D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.88D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006470655 0.007312943 0.000129395 2 8 -0.011126500 0.000933566 0.000000000 3 6 0.006470655 0.007312943 -0.000129395 4 6 0.037389420 0.034239356 -0.008610713 5 6 0.037389420 0.034239356 0.008610713 6 1 0.001137771 -0.000200250 0.001970719 7 1 0.001137771 -0.000200250 -0.001970719 8 8 -0.003134602 -0.002389851 0.002096598 9 8 -0.003134602 -0.002389851 -0.002096598 10 6 -0.000900942 0.000216374 0.001039832 11 6 -0.028987265 -0.040502262 0.013417532 12 1 0.003526738 0.001853903 -0.000823176 13 1 -0.001045458 -0.001251005 0.000821764 14 6 -0.000900942 0.000216374 -0.001039832 15 6 -0.028987265 -0.040502262 -0.013417532 16 1 0.003526738 0.001853903 0.000823176 17 1 -0.001045458 -0.001251005 -0.000821764 18 6 -0.007316308 -0.001785856 -0.000099767 19 1 0.001212056 0.000646411 0.000096205 20 1 -0.002788814 0.001393455 0.000442281 21 6 -0.007316308 -0.001785856 0.000099767 22 1 0.001212056 0.000646411 -0.000096205 23 1 -0.002788814 0.001393455 -0.000442281 ------------------------------------------------------------------- Cartesian Forces: Max 0.040502262 RMS 0.012715832 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 = 0.000008438 at pt 19 Maximum DWI gradient std dev = 0.001562012 at pt 17 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 3.18395 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218769 -1.340166 1.140372 2 8 0 0.254469 -2.007013 0.000000 3 6 0 -0.218769 -1.340166 -1.140372 4 6 0 -0.923480 -0.054763 -0.769884 5 6 0 -0.923480 -0.054763 0.769884 6 1 0 -1.925631 0.034899 -1.243088 7 1 0 -1.925631 0.034899 1.243088 8 8 0 0.100567 -1.827060 -2.213625 9 8 0 0.100567 -1.827060 2.213625 10 6 0 -0.673713 2.389660 -0.672622 11 6 0 0.014121 1.226189 -1.295690 12 1 0 -1.221504 3.101526 -1.298636 13 1 0 0.000357 1.238579 -2.409623 14 6 0 -0.673713 2.389660 0.672622 15 6 0 0.014121 1.226189 1.295690 16 1 0 -1.221504 3.101526 1.298636 17 1 0 0.000357 1.238579 2.409623 18 6 0 1.432003 1.028360 0.761201 19 1 0 1.813606 0.041973 1.141294 20 1 0 2.121400 1.817539 1.154189 21 6 0 1.432003 1.028360 -0.761201 22 1 0 1.813606 0.041973 -1.141294 23 1 0 2.121400 1.817539 -1.154189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403242 0.000000 3 C 2.280745 1.403242 0.000000 4 C 2.407895 2.406567 1.511999 0.000000 5 C 1.511999 2.406567 2.407895 1.539768 0.000000 6 H 3.238065 3.235353 2.194250 1.111876 2.250422 7 H 2.194250 3.235353 3.238065 2.250422 1.111876 8 O 3.404165 2.226254 1.221029 2.504815 3.618153 9 O 1.221029 2.226254 3.404165 3.618153 2.504815 10 C 4.171993 4.543642 3.786472 2.459074 2.849283 11 C 3.546099 3.491444 2.581577 1.672246 2.605097 12 H 5.165546 5.473767 4.556221 3.214118 3.785466 13 H 4.393223 4.050275 2.882523 2.283627 3.554641 14 C 3.786472 4.543642 4.171993 2.849283 2.459074 15 C 2.581577 3.491444 3.546099 2.605097 1.672246 16 H 4.556221 5.473767 5.165546 3.785466 3.214118 17 H 2.882523 4.050275 4.393223 3.554641 2.283627 18 C 2.911827 3.343576 3.457014 3.010926 2.592591 19 H 2.457815 2.816346 3.353633 3.339700 2.763864 20 H 3.930354 4.409624 4.551099 4.059417 3.595066 21 C 3.457014 3.343576 2.911827 2.592591 3.010926 22 H 3.353633 2.816346 2.457815 2.763864 3.339700 23 H 4.551099 4.409624 3.930354 3.595066 4.059417 6 7 8 9 10 6 H 0.000000 7 H 2.486176 0.000000 8 O 2.917929 4.418284 0.000000 9 O 4.418284 2.917929 4.427251 0.000000 10 C 2.727202 3.283617 4.555758 5.168236 0.000000 11 C 2.276967 3.409869 3.189421 4.652430 1.488286 12 H 3.146916 4.044794 5.184210 6.194740 1.094861 13 H 2.553249 4.301229 3.073532 5.548208 2.190098 14 C 3.283617 2.727202 5.168236 4.555758 1.345245 15 C 3.409869 2.276967 4.652430 3.189421 2.387684 16 H 4.044794 3.146916 6.194740 5.184210 2.166261 17 H 4.301229 2.553249 5.548208 3.073532 3.358511 18 C 4.034580 3.534527 4.333098 3.469248 2.888429 19 H 4.434774 3.740629 4.205148 2.752759 3.871522 20 H 5.030228 4.423140 5.358082 4.299915 3.387805 21 C 3.534527 4.034580 3.469248 4.333098 2.508988 22 H 3.740629 4.434774 2.752759 4.205148 3.452252 23 H 4.423140 5.030228 4.299915 5.358082 2.893421 11 12 13 14 15 11 C 0.000000 12 H 2.245811 0.000000 13 H 1.114087 2.489540 0.000000 14 C 2.387684 2.166261 3.358511 0.000000 15 C 2.591381 3.431353 3.705360 1.488286 0.000000 16 H 3.431353 2.597272 4.326049 1.094861 2.245811 17 H 3.705360 4.326049 4.819246 2.190098 1.114087 18 C 2.506057 3.947409 3.485387 2.508988 1.528137 19 H 3.252600 4.952375 4.162782 3.452252 2.159711 20 H 3.285152 4.340504 4.187455 2.893421 2.193248 21 C 1.528137 3.409978 2.193422 2.888429 2.506057 22 H 2.159711 4.312483 2.515631 3.871522 3.252600 23 H 2.193248 3.583921 2.531824 3.387805 3.285152 16 17 18 19 20 16 H 0.000000 17 H 2.489540 0.000000 18 C 3.409978 2.193422 0.000000 19 H 4.312483 2.515631 1.123856 0.000000 20 H 3.583921 2.531824 1.119157 1.802093 0.000000 21 C 3.947409 3.485387 1.522401 2.176710 2.183298 22 H 4.952375 4.162782 2.176710 2.282588 2.918324 23 H 4.340504 4.187455 2.183298 2.918324 2.308378 21 22 23 21 C 0.000000 22 H 1.123856 0.000000 23 H 1.119157 1.802093 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2639917 0.9166584 0.6894206 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 475.0144499552 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000175 0.000231 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 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) = -0.139034127518 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.91D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006926692 0.007432799 0.000150828 2 8 -0.011378491 0.000729025 0.000000000 3 6 0.006926692 0.007432799 -0.000150828 4 6 0.034103239 0.029565536 -0.006954117 5 6 0.034103239 0.029565536 0.006954117 6 1 0.001159128 -0.000091235 0.001867757 7 1 0.001159128 -0.000091235 -0.001867757 8 8 -0.003329502 -0.002419708 0.002058540 9 8 -0.003329502 -0.002419708 -0.002058540 10 6 -0.000388376 -0.000146269 0.000764482 11 6 -0.025913107 -0.035519361 0.011575011 12 1 0.003498274 0.001713245 -0.000781086 13 1 -0.001053827 -0.001244648 0.000726802 14 6 -0.000388376 -0.000146269 -0.000764482 15 6 -0.025913107 -0.035519361 -0.011575011 16 1 0.003498274 0.001713245 0.000781086 17 1 -0.001053827 -0.001244648 -0.000726802 18 6 -0.007665794 -0.001722567 -0.000094406 19 1 0.001152747 0.000681828 0.000137420 20 1 -0.002800228 0.001385867 0.000387575 21 6 -0.007665794 -0.001722567 0.000094406 22 1 0.001152747 0.000681828 -0.000137420 23 1 -0.002800228 0.001385867 -0.000387575 ------------------------------------------------------------------- Cartesian Forces: Max 0.035519361 RMS 0.011344497 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 = 0.000009810 at pt 19 Maximum DWI gradient std dev = 0.001997691 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44927 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215605 -1.336890 1.140452 2 8 0 0.250663 -2.006831 0.000000 3 6 0 -0.215605 -1.336890 -1.140452 4 6 0 -0.909248 -0.042862 -0.772563 5 6 0 -0.909248 -0.042862 0.772563 6 1 0 -1.919900 0.034578 -1.233730 7 1 0 -1.919900 0.034578 1.233730 8 8 0 0.099433 -1.827875 -2.212960 9 8 0 0.099433 -1.827875 2.212960 10 6 0 -0.673746 2.389523 -0.672316 11 6 0 0.003450 1.211729 -1.291054 12 1 0 -1.203416 3.110463 -1.302798 13 1 0 -0.005171 1.232138 -2.406218 14 6 0 -0.673746 2.389523 0.672316 15 6 0 0.003450 1.211729 1.291054 16 1 0 -1.203416 3.110463 1.302798 17 1 0 -0.005171 1.232138 2.406218 18 6 0 1.428547 1.027641 0.761160 19 1 0 1.819506 0.045581 1.142154 20 1 0 2.106869 1.824913 1.156069 21 6 0 1.428547 1.027641 -0.761160 22 1 0 1.819506 0.045581 -1.142154 23 1 0 2.106869 1.824913 -1.156069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402447 0.000000 3 C 2.280903 1.402447 0.000000 4 C 2.411488 2.408198 1.513601 0.000000 5 C 1.513601 2.408198 2.411488 1.545126 0.000000 6 H 3.228356 3.225025 2.189577 1.113593 2.247805 7 H 2.189577 3.225025 3.228356 2.247805 1.113593 8 O 3.403775 2.225329 1.220897 2.505684 3.621748 9 O 1.220897 2.225329 3.403775 3.621748 2.505684 10 C 4.169193 4.542518 3.783543 2.445815 2.838950 11 C 3.529258 3.476645 2.562445 1.635803 2.581769 12 H 5.169544 5.477073 4.558627 3.211098 3.786439 13 H 4.384410 4.043051 2.871646 2.260932 3.542264 14 C 3.783543 4.542518 4.169193 2.838950 2.445815 15 C 2.562445 3.476645 3.529258 2.581769 1.635803 16 H 4.558627 5.477073 5.169544 3.786439 3.211098 17 H 2.871646 4.043051 4.384410 3.542264 2.260932 18 C 2.904841 3.342872 3.451139 2.993922 2.571263 19 H 2.460265 2.824567 3.356068 3.334676 2.755090 20 H 3.923152 4.411831 4.545864 4.037966 3.568280 21 C 3.451139 3.342872 2.904841 2.571263 2.993922 22 H 3.356068 2.824567 2.460265 2.755090 3.334676 23 H 4.545864 4.411831 3.923152 3.568280 4.037966 6 7 8 9 10 6 H 0.000000 7 H 2.467461 0.000000 8 O 2.916390 4.407506 0.000000 9 O 4.407506 2.916390 4.425920 0.000000 10 C 2.722839 3.275924 4.556077 5.168082 0.000000 11 C 2.255713 3.385187 3.177785 4.639668 1.492860 12 H 3.158985 4.050728 5.187774 6.200416 1.094447 13 H 2.544615 4.283639 3.067894 5.541790 2.189281 14 C 3.275924 2.722839 5.168082 4.556077 1.344632 15 C 3.385187 2.255713 4.639668 3.177785 2.387596 16 H 4.050728 3.158985 6.200416 5.187774 2.168267 17 H 4.283639 2.544615 5.541790 3.067894 3.356174 18 C 4.022170 3.524427 4.331963 3.468175 2.886037 19 H 4.430361 3.740543 4.210140 2.759550 3.873328 20 H 5.013113 4.407516 5.359385 4.299962 3.375440 21 C 3.524427 4.022170 3.468175 4.331963 2.506442 22 H 3.740543 4.430361 2.759550 4.210140 3.454145 23 H 4.407516 5.013113 4.299962 5.359385 2.878302 11 12 13 14 15 11 C 0.000000 12 H 2.249857 0.000000 13 H 1.115384 2.486249 0.000000 14 C 2.387596 2.168267 3.356174 0.000000 15 C 2.582108 3.433626 3.697339 1.492860 0.000000 16 H 3.433626 2.605597 4.326743 1.094447 2.249857 17 H 3.697339 4.326743 4.812437 2.189281 1.115384 18 C 2.505269 3.940216 3.482765 2.506442 1.531528 19 H 3.252455 4.950692 4.162729 3.454145 2.163362 20 H 3.284627 4.319335 4.183537 2.878302 2.195128 21 C 1.531528 3.399816 2.191707 2.886037 2.505269 22 H 2.163362 4.307827 2.516987 3.873328 3.252455 23 H 2.195128 3.554175 2.524870 3.375440 3.284627 16 17 18 19 20 16 H 0.000000 17 H 2.486249 0.000000 18 C 3.399816 2.191707 0.000000 19 H 4.307827 2.516987 1.123587 0.000000 20 H 3.554175 2.524870 1.118802 1.802440 0.000000 21 C 3.940216 3.482765 1.522320 2.177130 2.184383 22 H 4.950692 4.162729 2.177130 2.284307 2.920689 23 H 4.319335 4.183537 2.184383 2.920689 2.312137 21 22 23 21 C 0.000000 22 H 1.123587 0.000000 23 H 1.118802 1.802440 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2688021 0.9201108 0.6905727 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 475.5256074571 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000188 0.000263 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 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) = -0.145956105660 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007196713 0.007181214 0.000196052 2 8 -0.011307012 0.000372233 0.000000000 3 6 0.007196713 0.007181214 -0.000196052 4 6 0.028979542 0.023018171 -0.004864475 5 6 0.028979542 0.023018171 0.004864475 6 1 0.001082853 -0.000050171 0.001695236 7 1 0.001082853 -0.000050171 -0.001695236 8 8 -0.003421092 -0.002434039 0.001908263 9 8 -0.003421092 -0.002434039 -0.001908263 10 6 0.000171050 -0.000361695 0.000503183 11 6 -0.021365132 -0.028488868 0.008860515 12 1 0.003369092 0.001535215 -0.000696049 13 1 -0.001019594 -0.001168455 0.000567896 14 6 0.000171050 -0.000361695 -0.000503183 15 6 -0.021365132 -0.028488868 -0.008860515 16 1 0.003369092 0.001535215 0.000696049 17 1 -0.001019594 -0.001168455 -0.000567896 18 6 -0.007697306 -0.001457465 -0.000062564 19 1 0.001049900 0.000706082 0.000174439 20 1 -0.002692520 0.001333894 0.000299325 21 6 -0.007697306 -0.001457465 0.000062564 22 1 0.001049900 0.000706082 -0.000174439 23 1 -0.002692520 0.001333894 -0.000299325 ------------------------------------------------------------------- Cartesian Forces: Max 0.028979542 RMS 0.009359300 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 = 0.000010740 at pt 19 Maximum DWI gradient std dev = 0.002872308 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.71454 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211544 -1.333052 1.140584 2 8 0 0.246001 -2.006812 0.000000 3 6 0 -0.211544 -1.333052 -1.140584 4 6 0 -0.894756 -0.032042 -0.774672 5 6 0 -0.894756 -0.032042 0.774672 6 1 0 -1.913580 0.034170 -1.223434 7 1 0 -1.913580 0.034170 1.223434 8 8 0 0.098001 -1.828909 -2.212225 9 8 0 0.098001 -1.828909 2.212225 10 6 0 -0.673443 2.389282 -0.672070 11 6 0 -0.007037 1.198029 -1.286978 12 1 0 -1.182064 3.120501 -1.307354 13 1 0 -0.011707 1.224856 -2.403220 14 6 0 -0.673443 2.389282 0.672070 15 6 0 -0.007037 1.198029 1.286978 16 1 0 -1.182064 3.120501 1.307354 17 1 0 -0.011707 1.224856 2.403220 18 6 0 1.424293 1.026966 0.761136 19 1 0 1.826067 0.050192 1.143471 20 1 0 2.089907 1.833701 1.157713 21 6 0 1.424293 1.026966 -0.761136 22 1 0 1.826067 0.050192 -1.143471 23 1 0 2.089907 1.833701 -1.157713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401510 0.000000 3 C 2.281167 1.401510 0.000000 4 C 2.414044 2.408560 1.514363 0.000000 5 C 1.514363 2.408560 2.414044 1.549344 0.000000 6 H 3.217888 3.213439 2.184739 1.115246 2.243839 7 H 2.184739 3.213439 3.217888 2.243839 1.115246 8 O 3.403383 2.224296 1.220699 2.506163 3.624341 9 O 1.220699 2.224296 3.403383 3.624341 2.506163 10 C 4.165913 4.541221 3.780029 2.433580 2.829284 11 C 3.513011 3.462852 2.543546 1.601117 2.559594 12 H 5.173823 5.480683 4.561125 3.210113 3.788919 13 H 4.375085 4.035536 2.859559 2.238690 3.529669 14 C 3.780029 4.541221 4.165913 2.829284 2.433580 15 C 2.543546 3.462852 3.513011 2.559594 1.601117 16 H 4.561125 5.480683 5.173823 3.788919 3.210113 17 H 2.859559 4.035536 4.375085 3.529669 2.238690 18 C 2.896485 3.342380 3.444152 2.976271 2.549444 19 H 2.462769 2.834678 3.358888 3.330002 2.746935 20 H 3.914753 4.414728 4.539512 4.015385 3.540611 21 C 3.444152 3.342380 2.896485 2.549444 2.976271 22 H 3.358888 2.834678 2.462769 2.746935 3.330002 23 H 4.539512 4.414728 3.914753 3.540611 4.015385 6 7 8 9 10 6 H 0.000000 7 H 2.446869 0.000000 8 O 2.914657 4.395597 0.000000 9 O 4.395597 2.914657 4.424449 0.000000 10 C 2.718178 3.267633 4.556351 5.167921 0.000000 11 C 2.234617 3.360304 3.166934 4.627938 1.497095 12 H 3.172948 4.057763 5.191726 6.206663 1.094058 13 H 2.535103 4.264677 3.061698 5.535327 2.188758 14 C 3.267633 2.718178 5.167921 4.556351 1.344139 15 C 3.360304 2.234617 4.627938 3.166934 2.387687 16 H 4.057763 3.172948 6.206663 5.191726 2.170598 17 H 4.264677 2.535103 5.535327 3.061698 3.354279 18 C 4.008186 3.512941 4.330814 3.467093 2.882790 19 H 4.425771 3.740535 4.216388 2.767574 3.874929 20 H 4.993604 4.389822 5.360866 4.300511 3.360488 21 C 3.512941 4.008186 3.467093 4.330814 2.502865 22 H 3.740535 4.425771 2.767574 4.216388 3.455591 23 H 4.389822 4.993604 4.300511 5.360866 2.860179 11 12 13 14 15 11 C 0.000000 12 H 2.253221 0.000000 13 H 1.116574 2.482767 0.000000 14 C 2.387687 2.170598 3.354279 0.000000 15 C 2.573956 3.436153 3.690298 1.497095 0.000000 16 H 3.436153 2.614707 4.327997 1.094058 2.253221 17 H 3.690298 4.327997 4.806439 2.188758 1.116574 18 C 2.504544 3.931239 3.480575 2.502865 1.534431 19 H 3.253442 4.947948 4.163684 3.455591 2.167578 20 H 3.282951 4.293973 4.179439 2.860179 2.194985 21 C 1.534431 3.387380 2.190364 2.882790 2.504544 22 H 2.167578 4.301454 2.518772 3.874929 3.253442 23 H 2.194985 3.519097 2.517689 3.360488 3.282951 16 17 18 19 20 16 H 0.000000 17 H 2.482767 0.000000 18 C 3.387380 2.190364 0.000000 19 H 4.301454 2.518772 1.123249 0.000000 20 H 3.519097 2.517689 1.118542 1.802975 0.000000 21 C 3.931239 3.480575 1.522272 2.177852 2.185371 22 H 4.947948 4.163684 2.177852 2.286943 2.923348 23 H 4.293973 4.179439 2.185371 2.923348 2.315426 21 22 23 21 C 0.000000 22 H 1.123249 0.000000 23 H 1.118542 1.802975 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2739540 0.9236508 0.6916485 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 476.0620974314 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000209 0.000315 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 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) = -0.151450978118 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.55D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007160298 0.006368326 0.000268390 2 8 -0.010715622 -0.000258976 0.000000000 3 6 0.007160298 0.006368326 -0.000268390 4 6 0.021931076 0.014840833 -0.002480233 5 6 0.021931076 0.014840833 0.002480233 6 1 0.000896160 -0.000092351 0.001422571 7 1 0.000896160 -0.000092351 -0.001422571 8 8 -0.003340005 -0.002440962 0.001580241 9 8 -0.003340005 -0.002440962 -0.001580241 10 6 0.000795070 -0.000344148 0.000245458 11 6 -0.015467122 -0.019549457 0.005343587 12 1 0.003086199 0.001305305 -0.000541245 13 1 -0.000924926 -0.000994735 0.000344344 14 6 0.000795070 -0.000344148 -0.000245458 15 6 -0.015467122 -0.019549457 -0.005343587 16 1 0.003086199 0.001305305 0.000541245 17 1 -0.000924926 -0.000994735 -0.000344344 18 6 -0.007257075 -0.000888697 0.000010880 19 1 0.000885593 0.000711805 0.000200928 20 1 -0.002407455 0.001213566 0.000166464 21 6 -0.007257075 -0.000888697 -0.000010880 22 1 0.000885593 0.000711805 -0.000200928 23 1 -0.002407455 0.001213566 -0.000166464 ------------------------------------------------------------------- Cartesian Forces: Max 0.021931076 RMS 0.006821766 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 = 0.000010608 at pt 19 Maximum DWI gradient std dev = 0.004684941 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26510 NET REACTION COORDINATE UP TO THIS POINT = 3.97964 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205885 -1.328479 1.140837 2 8 0 0.239848 -2.007332 0.000000 3 6 0 -0.205885 -1.328479 -1.140837 4 6 0 -0.880193 -0.023359 -0.775828 5 6 0 -0.880193 -0.023359 0.775828 6 1 0 -1.906805 0.032682 -1.211847 7 1 0 -1.906805 0.032682 1.211847 8 8 0 0.096059 -1.830427 -2.211454 9 8 0 0.096059 -1.830427 2.211454 10 6 0 -0.672432 2.389074 -0.671901 11 6 0 -0.017082 1.185965 -1.284141 12 1 0 -1.155175 3.132871 -1.312240 13 1 0 -0.019862 1.216632 -2.401262 14 6 0 -0.672432 2.389074 0.671901 15 6 0 -0.017082 1.185965 1.284141 16 1 0 -1.155175 3.132871 1.312240 17 1 0 -0.019862 1.216632 2.401262 18 6 0 1.418738 1.026641 0.761179 19 1 0 1.833610 0.056682 1.145577 20 1 0 2.069425 1.844948 1.158603 21 6 0 1.418738 1.026641 -0.761179 22 1 0 1.833610 0.056682 -1.145577 23 1 0 2.069425 1.844948 -1.158603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400368 0.000000 3 C 2.281675 1.400368 0.000000 4 C 2.414878 2.406772 1.513692 0.000000 5 C 1.513692 2.406772 2.414878 1.551656 0.000000 6 H 3.206402 3.199743 2.179663 1.116774 2.237839 7 H 2.179663 3.199743 3.206402 2.237839 1.116774 8 O 3.403083 2.223173 1.220385 2.505910 3.625247 9 O 1.220385 2.223173 3.403083 3.625247 2.505910 10 C 4.162198 4.540055 3.775946 2.423592 2.821156 11 C 3.498371 3.451403 2.525592 1.570290 2.539862 12 H 5.179033 5.485413 4.564447 3.213276 3.794394 13 H 4.365623 4.028332 2.846202 2.218059 3.517335 14 C 3.775946 4.540055 4.162198 2.821156 2.423592 15 C 2.525592 3.451403 3.498371 2.539862 1.570290 16 H 4.564447 5.485413 5.179033 3.794394 3.213276 17 H 2.846202 4.028332 4.365623 3.517335 2.218059 18 C 2.886197 3.342778 3.435645 2.958036 2.527410 19 H 2.465407 2.848259 3.362425 3.326098 2.740045 20 H 3.904868 4.419251 4.531567 3.991596 3.512455 21 C 3.435645 3.342778 2.886197 2.527410 2.958036 22 H 3.362425 2.848259 2.465407 2.740045 3.326098 23 H 4.531567 4.419251 3.904868 3.512455 3.991596 6 7 8 9 10 6 H 0.000000 7 H 2.423695 0.000000 8 O 2.912362 4.381966 0.000000 9 O 4.381966 2.912362 4.422907 0.000000 10 C 2.714369 3.259566 4.556862 5.168027 0.000000 11 C 2.215027 3.336327 3.157742 4.618507 1.500597 12 H 3.191582 4.067817 5.196970 6.214204 1.093759 13 H 2.525272 4.244626 3.055166 5.529480 2.188871 14 C 3.259566 2.714369 5.168027 4.556862 1.343803 15 C 3.336327 2.215027 4.618507 3.157742 2.388108 16 H 4.067817 3.191582 6.214204 5.196970 2.173267 17 H 4.244626 2.525272 5.529480 3.055166 3.353326 18 C 3.992496 3.500042 4.329996 3.466355 2.878009 19 H 4.421394 3.741079 4.224917 2.777834 3.876019 20 H 4.971292 4.370074 5.362820 4.302448 3.341347 21 C 3.500042 3.992496 3.466355 4.329996 2.497437 22 H 3.741079 4.421394 2.777834 4.224917 3.456106 23 H 4.370074 4.971292 4.302448 5.362820 2.837381 11 12 13 14 15 11 C 0.000000 12 H 2.255324 0.000000 13 H 1.117545 2.479289 0.000000 14 C 2.388108 2.173267 3.353326 0.000000 15 C 2.568283 3.439025 3.685532 1.500597 0.000000 16 H 3.439025 2.624480 4.330243 1.093759 2.255324 17 H 3.685532 4.330243 4.802523 2.188871 1.117545 18 C 2.504056 3.919222 3.479468 2.497437 1.536377 19 H 3.256359 4.943343 4.166642 3.456106 2.172450 20 H 3.279446 4.261673 4.175229 2.837381 2.191695 21 C 1.536377 3.371187 2.189872 2.878009 2.504056 22 H 2.172450 4.292266 2.521425 3.876019 3.256359 23 H 2.191695 3.475686 2.510797 3.341347 3.279446 16 17 18 19 20 16 H 0.000000 17 H 2.479289 0.000000 18 C 3.371187 2.189872 0.000000 19 H 4.292266 2.521425 1.122809 0.000000 20 H 3.475686 2.510797 1.118466 1.803795 0.000000 21 C 3.919222 3.479468 1.522357 2.179141 2.185996 22 H 4.943343 4.166642 2.179141 2.291154 2.926218 23 H 4.261673 4.175229 2.185996 2.926218 2.317205 21 22 23 21 C 0.000000 22 H 1.122809 0.000000 23 H 1.118466 1.803795 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2795135 0.9271408 0.6924735 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 476.6077936862 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000245 0.000407 0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 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) = -0.155246477642 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.20D-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 0.006553921 0.004689777 0.000356203 2 8 -0.009238006 -0.001353636 0.000000000 3 6 0.006553921 0.004689777 -0.000356203 4 6 0.013395293 0.006235859 -0.000319308 5 6 0.013395293 0.006235859 0.000319308 6 1 0.000606320 -0.000223750 0.001009557 7 1 0.000606320 -0.000223750 -0.001009557 8 8 -0.002949779 -0.002447504 0.000978136 9 8 -0.002949779 -0.002447504 -0.000978136 10 6 0.001473571 0.000059432 -0.000010014 11 6 -0.008957850 -0.009729820 0.001522566 12 1 0.002560647 0.000991499 -0.000276413 13 1 -0.000744425 -0.000689412 0.000086876 14 6 0.001473571 0.000059432 0.000010014 15 6 -0.008957850 -0.009729820 -0.001522566 16 1 0.002560647 0.000991499 0.000276413 17 1 -0.000744425 -0.000689412 -0.000086876 18 6 -0.006089421 0.000124136 0.000134925 19 1 0.000632810 0.000683076 0.000200143 20 1 -0.001862083 0.000983527 -0.000011402 21 6 -0.006089421 0.000124136 -0.000134925 22 1 0.000632810 0.000683076 -0.000200143 23 1 -0.001862083 0.000983527 0.000011402 ------------------------------------------------------------------- Cartesian Forces: Max 0.013395293 RMS 0.004081361 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 = 0.000008347 at pt 33 Maximum DWI gradient std dev = 0.008768183 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 4.24400 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197536 -1.323645 1.141346 2 8 0 0.231338 -2.009834 0.000000 3 6 0 -0.197536 -1.323645 -1.141346 4 6 0 -0.866917 -0.019041 -0.775590 5 6 0 -0.866917 -0.019041 0.775590 6 1 0 -1.900254 0.027363 -1.199852 7 1 0 -1.900254 0.027363 1.199852 8 8 0 0.093340 -1.833149 -2.210964 9 8 0 0.093340 -1.833149 2.210964 10 6 0 -0.669634 2.389636 -0.671863 11 6 0 -0.026053 1.177854 -1.284047 12 1 0 -1.120454 3.149623 -1.316296 13 1 0 -0.030248 1.208591 -2.401724 14 6 0 -0.669634 2.389636 0.671863 15 6 0 -0.026053 1.177854 1.284047 16 1 0 -1.120454 3.149623 1.316296 17 1 0 -0.030248 1.208591 2.401724 18 6 0 1.411298 1.027939 0.761427 19 1 0 1.841809 0.066721 1.148899 20 1 0 2.045627 1.860022 1.157311 21 6 0 1.411298 1.027939 -0.761427 22 1 0 1.841809 0.066721 -1.148899 23 1 0 2.045627 1.860022 -1.157311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399092 0.000000 3 C 2.282692 1.399092 0.000000 4 C 2.413443 2.402283 1.511239 0.000000 5 C 1.511239 2.402283 2.413443 1.551180 0.000000 6 H 3.194634 3.183317 2.174373 1.118006 2.229868 7 H 2.174373 3.183317 3.194634 2.229868 1.118006 8 O 3.403261 2.222301 1.219953 2.504672 3.623891 9 O 1.219953 2.222301 3.403261 3.623891 2.504672 10 C 4.159214 4.540759 3.772499 2.418968 2.817049 11 C 3.488472 3.446213 2.511428 1.548592 2.526206 12 H 5.186705 5.493630 4.570833 3.224449 3.805351 13 H 4.358160 4.024298 2.833507 2.202591 3.507481 14 C 3.772499 4.540759 4.159214 2.817049 2.418968 15 C 2.511428 3.446213 3.488472 2.526206 1.548592 16 H 4.570833 5.493630 5.186705 3.805351 3.224449 17 H 2.833507 4.024298 4.358160 3.507481 2.202591 18 C 2.874480 3.346662 3.426199 2.940893 2.507315 19 H 2.468219 2.868043 3.367086 3.323885 2.735674 20 H 3.894583 4.427957 4.522316 3.968614 3.487048 21 C 3.426199 3.346662 2.874480 2.507315 2.940893 22 H 3.367086 2.868043 2.468219 2.735674 3.323885 23 H 4.522316 4.427957 3.894583 3.487048 3.968614 6 7 8 9 10 6 H 0.000000 7 H 2.399705 0.000000 8 O 2.908310 4.366874 0.000000 9 O 4.366874 2.908310 4.421927 0.000000 10 C 2.715425 3.255469 4.558824 5.169597 0.000000 11 C 2.200760 3.317531 3.152708 4.614704 1.502458 12 H 3.220272 4.085045 5.205933 6.224377 1.093669 13 H 2.517283 4.226532 3.050221 5.526694 2.190000 14 C 3.255469 2.715425 5.169597 4.558824 1.343726 15 C 3.317531 2.200760 4.614704 3.152708 2.389183 16 H 4.085045 3.220272 6.224377 5.205933 2.175683 17 H 4.226532 2.517283 5.526694 3.050221 3.354194 18 C 3.976700 3.487082 4.331045 3.467563 2.870334 19 H 4.418282 3.742617 4.237373 2.791887 3.875365 20 H 4.948215 4.350911 5.366210 4.308262 3.316475 21 C 3.487082 3.976700 3.467563 4.331045 2.488476 22 H 3.742617 4.418282 2.791887 4.237373 3.454105 23 H 4.350911 4.948215 4.308262 5.366210 2.808699 11 12 13 14 15 11 C 0.000000 12 H 2.255355 0.000000 13 H 1.118108 2.476753 0.000000 14 C 2.389183 2.175683 3.354194 0.000000 15 C 2.568094 3.442001 3.685902 1.502458 0.000000 16 H 3.442001 2.632592 4.333570 1.093669 2.255355 17 H 3.685902 4.333570 4.803448 2.190000 1.118108 18 C 2.504480 3.902338 3.480836 2.488476 1.536745 19 H 3.262323 4.935227 4.173175 3.454105 2.177565 20 H 3.273750 4.219700 4.171373 2.808699 2.184783 21 C 1.536745 3.349505 2.191179 2.870334 2.504480 22 H 2.177565 4.278704 2.525477 3.875365 3.262323 23 H 2.184783 3.422341 2.506429 3.316475 3.273750 16 17 18 19 20 16 H 0.000000 17 H 2.476753 0.000000 18 C 3.349505 2.191179 0.000000 19 H 4.278704 2.525477 1.122236 0.000000 20 H 3.422341 2.506429 1.118687 1.804866 0.000000 21 C 3.902338 3.480836 1.522855 2.181428 2.185473 22 H 4.935227 4.173175 2.181428 2.297798 2.928494 23 H 4.219700 4.171373 2.185473 2.928494 2.314621 21 22 23 21 C 0.000000 22 H 1.122236 0.000000 23 H 1.118687 1.804866 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2851111 0.9297441 0.6924245 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 477.0548450166 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000299 0.000569 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 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) = -0.157422122055 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.05D-09 Max=1.15D-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 0.004890676 0.001981351 0.000385452 2 8 -0.006471870 -0.002890615 0.000000000 3 6 0.004890676 0.001981351 -0.000385452 4 6 0.005527740 0.000417972 0.000513169 5 6 0.005527740 0.000417972 -0.000513169 6 1 0.000298783 -0.000363789 0.000474742 7 1 0.000298783 -0.000363789 -0.000474742 8 8 -0.002062288 -0.002408187 0.000152992 9 8 -0.002062288 -0.002408187 -0.000152992 10 6 0.001984714 0.000979439 -0.000206671 11 6 -0.003903381 -0.002179435 -0.001014001 12 1 0.001721041 0.000562766 0.000080451 13 1 -0.000474586 -0.000279246 -0.000085269 14 6 0.001984714 0.000979439 0.000206671 15 6 -0.003903381 -0.002179435 0.001014001 16 1 0.001721041 0.000562766 -0.000080451 17 1 -0.000474586 -0.000279246 0.000085269 18 6 -0.003987191 0.001524833 0.000246888 19 1 0.000295487 0.000584710 0.000135644 20 1 -0.001055059 0.000624893 -0.000152914 21 6 -0.003987191 0.001524833 -0.000246888 22 1 0.000295487 0.000584710 -0.000135644 23 1 -0.001055059 0.000624893 0.000152914 ------------------------------------------------------------------- Cartesian Forces: Max 0.006471870 RMS 0.002046133 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 = 0.000003412 at pt 33 Maximum DWI gradient std dev = 0.016860112 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50575 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187793 -1.321737 1.142023 2 8 0 0.221392 -2.017280 0.000000 3 6 0 -0.187793 -1.321737 -1.142023 4 6 0 -0.857787 -0.019924 -0.774831 5 6 0 -0.857787 -0.019924 0.774831 6 1 0 -1.895118 0.015913 -1.192158 7 1 0 -1.895118 0.015913 1.192158 8 8 0 0.090367 -1.838139 -2.211418 9 8 0 0.090367 -1.838139 2.211418 10 6 0 -0.663854 2.393153 -0.671938 11 6 0 -0.033434 1.175986 -1.286951 12 1 0 -1.084302 3.169938 -1.316797 13 1 0 -0.041378 1.204885 -2.404746 14 6 0 -0.663854 2.393153 0.671938 15 6 0 -0.033434 1.175986 1.286951 16 1 0 -1.084302 3.169938 1.316797 17 1 0 -0.041378 1.204885 2.404746 18 6 0 1.403311 1.033790 0.761963 19 1 0 1.847735 0.080766 1.152229 20 1 0 2.025093 1.877595 1.153716 21 6 0 1.403311 1.033790 -0.761963 22 1 0 1.847735 0.080766 -1.152229 23 1 0 2.025093 1.877595 -1.153716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398367 0.000000 3 C 2.284046 1.398367 0.000000 4 C 2.412040 2.398838 1.509450 0.000000 5 C 1.509450 2.398838 2.412040 1.549662 0.000000 6 H 3.186325 3.167765 2.169512 1.118706 2.224048 7 H 2.169512 3.167765 3.186325 2.224048 1.118706 8 O 3.404352 2.222528 1.219692 2.503734 3.622511 9 O 1.219692 2.222528 3.404352 3.622511 2.503734 10 C 4.161430 4.548306 3.774656 2.423043 2.820229 11 C 3.487458 3.452264 2.506682 1.540138 2.522043 12 H 5.198526 5.508723 4.583604 3.243494 3.821183 13 H 4.357158 4.029169 2.828379 2.196202 3.503768 14 C 3.774656 4.548306 4.161430 2.820229 2.423043 15 C 2.506682 3.452264 3.487458 2.522043 1.540138 16 H 4.583604 5.508723 5.198526 3.821183 3.243494 17 H 2.828379 4.029169 4.357158 3.503768 2.196202 18 C 2.867851 3.359546 3.421298 2.929951 2.494603 19 H 2.471942 2.893860 3.372534 3.323184 2.733573 20 H 3.890082 4.444599 4.516970 3.953590 3.472050 21 C 3.421298 3.359546 2.867851 2.494603 2.929951 22 H 3.372534 2.893860 2.471942 2.733573 3.323184 23 H 4.516970 4.444599 3.890082 3.472050 3.953590 6 7 8 9 10 6 H 0.000000 7 H 2.384316 0.000000 8 O 2.901474 4.354767 0.000000 9 O 4.354767 2.901474 4.422836 0.000000 10 C 2.727253 3.262229 4.565378 5.175560 0.000000 11 C 2.195591 3.310229 3.155141 4.619400 1.502387 12 H 3.258961 4.110979 5.221209 6.237706 1.093624 13 H 2.514036 4.217550 3.052004 5.530490 2.191365 14 C 3.262229 2.727253 5.175560 4.565378 1.343876 15 C 3.310229 2.195591 4.619400 3.155141 2.390851 16 H 4.110979 3.258961 6.237706 5.221209 2.176060 17 H 4.217550 2.514036 5.530490 3.052004 3.356403 18 C 3.966648 3.478617 4.337371 3.474581 2.859565 19 H 4.416934 3.743629 4.252606 2.809345 3.870762 20 H 4.933259 4.339977 5.373451 4.320715 3.290783 21 C 3.478617 3.966648 3.474581 4.337371 2.475711 22 H 3.743629 4.416934 2.809345 4.252606 3.447592 23 H 4.339977 4.933259 4.320715 5.373451 2.779991 11 12 13 14 15 11 C 0.000000 12 H 2.254120 0.000000 13 H 1.118197 2.476440 0.000000 14 C 2.390851 2.176060 3.356403 0.000000 15 C 2.573901 3.443787 3.691818 1.502387 0.000000 16 H 3.443787 2.633594 4.335782 1.093624 2.254120 17 H 3.691818 4.335782 4.809491 2.191365 1.118197 18 C 2.506492 3.882343 3.484887 2.475711 1.536252 19 H 3.269236 4.922998 4.181442 3.447592 2.180930 20 H 3.269044 4.176353 4.169591 2.779991 2.178886 21 C 1.536252 3.325536 2.194341 2.859565 2.506492 22 H 2.180930 4.262266 2.530057 3.870762 3.269236 23 H 2.178886 3.371214 2.507572 3.290783 3.269044 16 17 18 19 20 16 H 0.000000 17 H 2.476440 0.000000 18 C 3.325536 2.194341 0.000000 19 H 4.262266 2.530057 1.121639 0.000000 20 H 3.371214 2.507572 1.118969 1.805562 0.000000 21 C 3.882343 3.484887 1.523925 2.184009 2.183677 22 H 4.922998 4.181442 2.184009 2.304457 2.928725 23 H 4.176353 4.169591 2.183677 2.928725 2.307432 21 22 23 21 C 0.000000 22 H 1.121639 0.000000 23 H 1.118969 1.805562 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2893624 0.9292055 0.6903933 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 477.1377870720 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000309 0.000733 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.158547788094 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.93D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.08D-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 0.002388073 -0.000312244 0.000212705 2 8 -0.003551021 -0.003500288 0.000000000 3 6 0.002388073 -0.000312244 -0.000212705 4 6 0.001856587 -0.000642983 0.000137530 5 6 0.001856587 -0.000642983 -0.000137530 6 1 0.000140041 -0.000290828 0.000116353 7 1 0.000140041 -0.000290828 -0.000116353 8 8 -0.000965100 -0.002140323 -0.000166506 9 8 -0.000965100 -0.002140323 0.000166506 10 6 0.001674559 0.001676908 -0.000194806 11 6 -0.001781056 0.000228182 -0.000846365 12 1 0.000861865 0.000214419 0.000206340 13 1 -0.000236307 -0.000017892 -0.000058910 14 6 0.001674559 0.001676908 0.000194806 15 6 -0.001781056 0.000228182 0.000846365 16 1 0.000861865 0.000214419 -0.000206340 17 1 -0.000236307 -0.000017892 0.000058910 18 6 -0.001817755 0.002298112 0.000188274 19 1 0.000068571 0.000400028 0.000031780 20 1 -0.000413969 0.000336764 -0.000094049 21 6 -0.001817755 0.002298112 -0.000188274 22 1 0.000068571 0.000400028 -0.000031780 23 1 -0.000413969 0.000336764 0.000094049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551021 RMS 0.001171889 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 = 0.000000169 at pt 76 Maximum DWI gradient std dev = 0.026110452 at pt 36 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 = 0.25996 NET REACTION COORDINATE UP TO THIS POINT = 4.76571 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181224 -1.324759 1.142348 2 8 0 0.211544 -2.029210 0.000000 3 6 0 -0.181224 -1.324759 -1.142348 4 6 0 -0.851229 -0.022455 -0.774527 5 6 0 -0.851229 -0.022455 0.774527 6 1 0 -1.890376 0.004520 -1.189131 7 1 0 -1.890376 0.004520 1.189131 8 8 0 0.088270 -1.845457 -2.211896 9 8 0 0.088270 -1.845457 2.211896 10 6 0 -0.657533 2.400019 -0.671984 11 6 0 -0.039100 1.177874 -1.289025 12 1 0 -1.057043 3.188348 -1.315807 13 1 0 -0.050477 1.205869 -2.406767 14 6 0 -0.657533 2.400019 0.671984 15 6 0 -0.039100 1.177874 1.289025 16 1 0 -1.057043 3.188348 1.315807 17 1 0 -0.050477 1.205869 2.406767 18 6 0 1.397804 1.044759 0.762449 19 1 0 1.851323 0.096815 1.153471 20 1 0 2.011512 1.895632 1.151847 21 6 0 1.397804 1.044759 -0.762449 22 1 0 1.851323 0.096815 -1.153471 23 1 0 2.011512 1.895632 -1.151847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398383 0.000000 3 C 2.284696 1.398383 0.000000 4 C 2.412325 2.399259 1.510031 0.000000 5 C 1.510031 2.399259 2.412325 1.549054 0.000000 6 H 3.181821 3.157239 2.165728 1.119130 2.221826 7 H 2.165728 3.157239 3.181821 2.221826 1.119130 8 O 3.405100 2.222936 1.219707 2.504400 3.622805 9 O 1.219707 2.222936 3.405100 3.622805 2.504400 10 C 4.170449 4.563433 3.784453 2.432368 2.828125 11 C 3.492126 3.465515 2.510954 1.537872 2.521624 12 H 5.213226 5.528433 4.600575 3.262607 3.836811 13 H 4.360893 4.040658 2.831948 2.194126 3.502944 14 C 3.784453 4.563433 4.170449 2.828125 2.432368 15 C 2.510954 3.465515 3.492126 2.521624 1.537872 16 H 4.600575 5.528433 5.213226 3.836811 3.262607 17 H 2.831948 4.040658 4.360893 3.502944 2.194126 18 C 2.872677 3.381986 3.425813 2.925643 2.489425 19 H 2.480372 2.922217 3.379779 3.321926 2.731595 20 H 3.896037 4.468895 4.521321 3.947817 3.466513 21 C 3.425813 3.381986 2.872677 2.489425 2.925643 22 H 3.379779 2.922217 2.480372 2.731595 3.321926 23 H 4.521321 4.468895 3.896037 3.466513 3.947817 6 7 8 9 10 6 H 0.000000 7 H 2.378262 0.000000 8 O 2.895429 4.347924 0.000000 9 O 4.347924 2.895429 4.423791 0.000000 10 C 2.743311 3.274456 4.577294 5.186237 0.000000 11 C 2.194074 3.308359 3.163613 4.627440 1.502277 12 H 3.293517 4.135931 5.239648 6.252650 1.093426 13 H 2.512191 4.214137 3.060689 5.537318 2.191799 14 C 3.274456 2.743311 5.186237 4.577294 1.343968 15 C 3.308359 2.194074 4.627440 3.163613 2.391997 16 H 4.135931 3.293517 6.252650 5.239648 2.175405 17 H 4.214137 2.512191 5.537318 3.060689 3.357561 18 C 3.962687 3.475095 4.349133 3.488428 2.849339 19 H 4.415498 3.743007 4.266904 2.828611 3.864116 20 H 4.927597 4.336177 5.386035 4.338008 3.271784 21 C 3.475095 3.962687 3.488428 4.349133 2.463599 22 H 3.743007 4.415498 2.828611 4.266904 3.439613 23 H 4.336177 4.927597 4.338008 5.386035 2.758347 11 12 13 14 15 11 C 0.000000 12 H 2.253648 0.000000 13 H 1.118151 2.476609 0.000000 14 C 2.391997 2.175405 3.357561 0.000000 15 C 2.578049 3.444323 3.695915 1.502277 0.000000 16 H 3.444323 2.631615 4.336007 1.093426 2.253648 17 H 3.695915 4.336007 4.813534 2.191799 1.118151 18 C 2.508178 3.865280 3.488180 2.463599 1.536130 19 H 3.272335 4.910551 4.185946 3.439613 2.181917 20 H 3.267727 4.144449 4.170288 2.758347 2.176926 21 C 1.536130 3.305669 2.197102 2.849339 2.508178 22 H 2.181917 4.247649 2.533297 3.864116 3.272335 23 H 2.176926 3.333771 2.510458 3.271784 3.267727 16 17 18 19 20 16 H 0.000000 17 H 2.476609 0.000000 18 C 3.305669 2.197102 0.000000 19 H 4.247649 2.533297 1.121239 0.000000 20 H 3.333771 2.510458 1.119042 1.805937 0.000000 21 C 3.865280 3.488180 1.524897 2.185184 2.182922 22 H 4.910551 4.185946 2.185184 2.306943 2.928463 23 H 4.144449 4.170288 2.182922 2.928463 2.303693 21 22 23 21 C 0.000000 22 H 1.121239 0.000000 23 H 1.119042 1.805937 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2924620 0.9250354 0.6868010 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 476.8766810144 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000264 0.000837 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000030 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) = -0.159171172821 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating 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=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.23D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-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 0.000711360 -0.000799354 0.000028389 2 8 -0.002180870 -0.002558648 0.000000000 3 6 0.000711360 -0.000799354 -0.000028389 4 6 0.000990208 -0.000387695 0.000031637 5 6 0.000990208 -0.000387695 -0.000031637 6 1 0.000086079 -0.000119708 0.000034465 7 1 0.000086079 -0.000119708 -0.000034465 8 8 -0.000354985 -0.001688164 0.000066826 9 8 -0.000354985 -0.001688164 -0.000066826 10 6 0.000734199 0.001252941 -0.000087592 11 6 -0.000673257 0.000464621 -0.000156195 12 1 0.000347791 0.000085219 0.000096053 13 1 -0.000096947 0.000030173 -0.000004688 14 6 0.000734199 0.001252941 0.000087592 15 6 -0.000673257 0.000464621 0.000156195 16 1 0.000347791 0.000085219 -0.000096053 17 1 -0.000096947 0.000030173 0.000004688 18 6 -0.000537184 0.001976808 0.000075431 19 1 0.000042349 0.000247373 -0.000002272 20 1 -0.000159178 0.000217111 -0.000018116 21 6 -0.000537184 0.001976808 -0.000075431 22 1 0.000042349 0.000247373 0.000002272 23 1 -0.000159178 0.000217111 0.000018116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558648 RMS 0.000726877 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 = 0.000000092 at pt 35 Maximum DWI gradient std dev = 0.023450983 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26193 NET REACTION COORDINATE UP TO THIS POINT = 5.02764 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178498 -1.329926 1.142440 2 8 0 0.199681 -2.042352 0.000000 3 6 0 -0.178498 -1.329926 -1.142440 4 6 0 -0.844084 -0.024275 -0.774395 5 6 0 -0.844084 -0.024275 0.774395 6 1 0 -1.884534 -0.001710 -1.187118 7 1 0 -1.884534 -0.001710 1.187118 8 8 0 0.086689 -1.854708 -2.211161 9 8 0 0.086689 -1.854708 2.211161 10 6 0 -0.654492 2.406505 -0.671994 11 6 0 -0.041501 1.181277 -1.289399 12 1 0 -1.042247 3.200568 -1.315691 13 1 0 -0.055286 1.208852 -2.407107 14 6 0 -0.654492 2.406505 0.671994 15 6 0 -0.041501 1.181277 1.289399 16 1 0 -1.042247 3.200568 1.315691 17 1 0 -0.055286 1.208852 2.407107 18 6 0 1.396244 1.059016 0.762702 19 1 0 1.857049 0.114854 1.153716 20 1 0 2.002607 1.915416 1.151577 21 6 0 1.396244 1.059016 -0.762702 22 1 0 1.857049 0.114854 -1.153716 23 1 0 2.002607 1.915416 -1.151577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398477 0.000000 3 C 2.284880 1.398477 0.000000 4 C 2.412879 2.400368 1.511022 0.000000 5 C 1.511022 2.400368 2.412879 1.548791 0.000000 6 H 3.178295 3.149194 2.162572 1.119547 2.220491 7 H 2.162572 3.149194 3.178295 2.220491 1.119547 8 O 3.404756 2.221983 1.219789 2.506216 3.623585 9 O 1.219789 2.221983 3.404756 3.623585 2.506216 10 C 4.180869 4.579685 3.795894 2.440313 2.834904 11 C 3.498393 3.480302 2.519228 1.537116 2.521258 12 H 5.226266 5.546318 4.615350 3.275956 3.848032 13 H 4.365760 4.053332 2.839007 2.192842 3.502109 14 C 3.795894 4.579685 4.180869 2.834904 2.440313 15 C 2.519228 3.480302 3.498393 2.521258 1.537116 16 H 4.615350 5.546318 5.226266 3.848032 3.275956 17 H 2.839007 4.053332 4.365760 3.502109 2.192842 18 C 2.886357 3.410567 3.437502 2.924938 2.488520 19 H 2.496190 2.954906 3.391632 3.321609 2.731183 20 H 3.910185 4.498956 4.533429 3.946571 3.465303 21 C 3.437502 3.410567 2.886357 2.488520 2.924938 22 H 3.391632 2.954906 2.496190 2.731183 3.321609 23 H 4.533429 4.498956 3.910185 3.465303 3.946571 6 7 8 9 10 6 H 0.000000 7 H 2.374235 0.000000 8 O 2.892748 4.343688 0.000000 9 O 4.343688 2.892748 4.422322 0.000000 10 C 2.752790 3.281585 4.590896 5.198064 0.000000 11 C 2.192417 3.305959 3.175419 4.635468 1.502708 12 H 3.313693 4.150673 5.256632 6.266498 1.093268 13 H 2.509977 4.210708 3.073102 5.543822 2.191812 14 C 3.281585 2.752790 5.198064 4.590896 1.343989 15 C 3.305959 2.192417 4.635468 3.175419 2.392489 16 H 4.150673 3.313693 6.266498 5.256632 2.175266 17 H 4.210708 2.509977 5.543822 3.073102 3.357721 18 C 3.961117 3.474015 4.364468 3.507529 2.842464 19 H 4.415035 3.743547 4.282026 2.851586 3.859109 20 H 4.924910 4.334340 5.403016 4.359736 3.259871 21 C 3.474015 3.961117 3.507529 4.364468 2.455499 22 H 3.743547 4.415035 2.851586 4.282026 3.433884 23 H 4.334340 4.924910 4.359736 5.403016 2.744330 11 12 13 14 15 11 C 0.000000 12 H 2.253823 0.000000 13 H 1.118133 2.476331 0.000000 14 C 2.392489 2.175266 3.357721 0.000000 15 C 2.578798 3.444637 3.696635 1.502708 0.000000 16 H 3.444637 2.631382 4.335926 1.093268 2.253823 17 H 3.696635 4.335926 4.814214 2.191812 1.118133 18 C 2.508621 3.853855 3.489567 2.455499 1.536057 19 H 3.272699 4.901583 4.187280 3.433884 2.181779 20 H 3.267370 4.124338 4.171138 2.744330 2.176312 21 C 1.536057 3.292155 2.198513 2.842464 2.508621 22 H 2.181779 4.237191 2.534728 3.859109 3.272699 23 H 2.176312 3.309031 2.512074 3.259871 3.267370 16 17 18 19 20 16 H 0.000000 17 H 2.476331 0.000000 18 C 3.292155 2.198513 0.000000 19 H 4.237191 2.534728 1.121015 0.000000 20 H 3.309031 2.512074 1.119071 1.806437 0.000000 21 C 3.853855 3.489567 1.525403 2.185506 2.183016 22 H 4.901583 4.187280 2.185506 2.307431 2.928751 23 H 4.124338 4.171138 2.183016 2.928751 2.303154 21 22 23 21 C 0.000000 22 H 1.121015 0.000000 23 H 1.119071 1.806437 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2949777 0.9190763 0.6829532 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 476.4879363248 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000271 0.000929 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000078 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) = -0.159531125465 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=5.82D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.78D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-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 0.000140906 -0.000520060 -0.000008826 2 8 -0.001630533 -0.001404392 0.000000000 3 6 0.000140906 -0.000520060 0.000008826 4 6 0.000699482 -0.000105038 0.000005332 5 6 0.000699482 -0.000105038 -0.000005332 6 1 0.000055010 -0.000024732 0.000015281 7 1 0.000055010 -0.000024732 -0.000015281 8 8 -0.000212104 -0.001123565 0.000168856 9 8 -0.000212104 -0.001123565 -0.000168856 10 6 0.000030648 0.000465349 -0.000024675 11 6 -0.000007846 0.000337221 -0.000000863 12 1 0.000070612 0.000018671 0.000025747 13 1 -0.000014144 0.000026192 0.000004086 14 6 0.000030648 0.000465349 0.000024675 15 6 -0.000007846 0.000337221 0.000000863 16 1 0.000070612 0.000018671 -0.000025747 17 1 -0.000014144 0.000026192 -0.000004086 18 6 0.000062032 0.001335496 0.000026028 19 1 0.000053788 0.000161007 -0.000004586 20 1 -0.000063118 0.000131656 -0.000006035 21 6 0.000062032 0.001335496 -0.000026028 22 1 0.000053788 0.000161007 0.000004586 23 1 -0.000063118 0.000131656 0.000006035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630533 RMS 0.000438146 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 = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016458965 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 5.28940 # 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 -0.177909 -1.334681 1.142620 2 8 0 0.185301 -2.054531 0.000000 3 6 0 -0.177909 -1.334681 -1.142620 4 6 0 -0.835535 -0.024607 -0.774467 5 6 0 -0.835535 -0.024607 0.774467 6 1 0 -1.877252 -0.002690 -1.185241 7 1 0 -1.877252 -0.002690 1.185241 8 8 0 0.084422 -1.863969 -2.209897 9 8 0 0.084422 -1.863969 2.209897 10 6 0 -0.656159 2.409272 -0.672003 11 6 0 -0.039803 1.185019 -1.289388 12 1 0 -1.042775 3.203645 -1.315856 13 1 0 -0.054490 1.212501 -2.407087 14 6 0 -0.656159 2.409272 0.672003 15 6 0 -0.039803 1.185019 1.289388 16 1 0 -1.042775 3.203645 1.315856 17 1 0 -0.054490 1.212501 2.407087 18 6 0 1.398662 1.074285 0.762769 19 1 0 1.866355 0.133645 1.153721 20 1 0 1.997874 1.935759 1.151610 21 6 0 1.398662 1.074285 -0.762769 22 1 0 1.866355 0.133645 -1.153721 23 1 0 1.997874 1.935759 -1.151610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398458 0.000000 3 C 2.285239 1.398458 0.000000 4 C 2.413294 2.400520 1.511391 0.000000 5 C 1.511391 2.400520 2.413294 1.548934 0.000000 6 H 3.175044 3.141493 2.159580 1.119996 2.219485 7 H 2.159580 3.141493 3.175044 2.219485 1.119996 8 O 3.404164 2.220391 1.219854 2.507993 3.624361 9 O 1.219854 2.220391 3.404164 3.624361 2.507993 10 C 4.187931 4.591860 3.803602 2.442630 2.836938 11 C 3.504658 3.493978 2.527747 1.536726 2.521087 12 H 5.233402 5.557703 4.623246 3.279887 3.851494 13 H 4.370788 4.065103 2.846444 2.192240 3.501821 14 C 3.803602 4.591860 4.187931 2.836938 2.442630 15 C 2.527747 3.493978 3.504658 2.521087 1.536726 16 H 4.623246 5.557703 5.233402 3.851494 3.279887 17 H 2.846444 4.065103 4.370788 3.501821 2.192240 18 C 2.903959 3.441446 3.452419 2.926139 2.489846 19 H 2.516966 2.990841 3.407077 3.323124 2.732962 20 H 3.928090 4.531451 4.548989 3.947279 3.466046 21 C 3.452419 3.441446 2.903959 2.489846 2.926139 22 H 3.407077 2.990841 2.516966 2.732962 3.323124 23 H 4.548989 4.531451 3.928090 3.466046 3.947279 6 7 8 9 10 6 H 0.000000 7 H 2.370482 0.000000 8 O 2.891789 4.340448 0.000000 9 O 4.340448 2.891789 4.419794 0.000000 10 C 2.751734 3.279936 4.601539 5.207148 0.000000 11 C 2.190369 3.303129 3.187333 4.642925 1.503281 12 H 3.315719 4.151195 5.267882 6.275525 1.093182 13 H 2.508398 4.207609 3.085911 5.549820 2.191982 14 C 3.279936 2.751734 5.207148 4.601539 1.344006 15 C 3.303129 2.190369 4.642925 3.187333 2.392853 16 H 4.151195 3.315719 6.275525 5.267882 2.175335 17 H 4.207609 2.508398 5.549820 3.085911 3.357836 18 C 3.960585 3.474186 4.381473 3.529127 2.839551 19 H 4.416325 3.746221 4.298798 2.877717 3.856789 20 H 4.922912 4.333050 5.422081 4.383971 3.254792 21 C 3.474186 3.960585 3.529127 4.381473 2.452084 22 H 3.746221 4.416325 2.877717 4.298798 3.431269 23 H 4.333050 4.922912 4.383971 5.422081 2.738271 11 12 13 14 15 11 C 0.000000 12 H 2.254218 0.000000 13 H 1.118133 2.476316 0.000000 14 C 2.392853 2.175335 3.357836 0.000000 15 C 2.578777 3.445011 3.696607 1.503281 0.000000 16 H 3.445011 2.631713 4.336089 1.093182 2.254218 17 H 3.696607 4.336089 4.814173 2.191982 1.118133 18 C 2.508544 3.849087 3.489805 2.452084 1.535829 19 H 3.272248 4.897626 4.187233 3.431269 2.181108 20 H 3.267142 4.116001 4.171286 2.738271 2.175942 21 C 1.535829 3.286440 2.198757 2.839551 2.508544 22 H 2.181108 4.232519 2.534660 3.856789 3.272248 23 H 2.175942 3.298492 2.512274 3.254792 3.267142 16 17 18 19 20 16 H 0.000000 17 H 2.476316 0.000000 18 C 3.286440 2.198757 0.000000 19 H 4.232519 2.534660 1.120885 0.000000 20 H 3.298492 2.512274 1.119103 1.806909 0.000000 21 C 3.849087 3.489805 1.525539 2.185515 2.183127 22 H 4.897626 4.187233 2.185515 2.307441 2.929072 23 H 4.116001 4.171286 2.183127 2.929072 2.303221 21 22 23 21 C 0.000000 22 H 1.120885 0.000000 23 H 1.119103 1.806909 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2962564 0.9132928 0.6797176 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 476.0998310288 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000276 0.000889 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000136 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) = -0.159743182781 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-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=9.40D-09 Max=8.17D-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 0.000021689 -0.000294148 -0.000017724 2 8 -0.001107725 -0.000691979 0.000000000 3 6 0.000021689 -0.000294148 0.000017724 4 6 0.000491999 -0.000010831 0.000002382 5 6 0.000491999 -0.000010831 -0.000002382 6 1 0.000036582 0.000002050 0.000007763 7 1 0.000036582 0.000002050 -0.000007763 8 8 -0.000208617 -0.000582461 0.000095857 9 8 -0.000208617 -0.000582461 -0.000095857 10 6 -0.000179719 0.000044949 -0.000000667 11 6 0.000189366 0.000196155 0.000006199 12 1 -0.000028415 -0.000003372 -0.000000807 13 1 0.000013832 0.000015941 0.000001799 14 6 -0.000179719 0.000044949 0.000000667 15 6 0.000189366 0.000196155 -0.000006199 16 1 -0.000028415 -0.000003372 0.000000807 17 1 0.000013832 0.000015941 -0.000001799 18 6 0.000197583 0.000803548 0.000011236 19 1 0.000047298 0.000104563 -0.000004812 20 1 -0.000027736 0.000069596 -0.000005245 21 6 0.000197583 0.000803548 -0.000011236 22 1 0.000047298 0.000104563 0.000004812 23 1 -0.000027736 0.000069596 0.000005245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107725 RMS 0.000263173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015329605 at pt 73 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 = 0.26280 NET REACTION COORDINATE UP TO THIS POINT = 5.55219 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Maximum number of steps reached. 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 -0.230279 -1.361023 1.139839 2 8 0 0.282843 -2.013017 0.000000 3 6 0 -0.230279 -1.361023 -1.139839 4 6 0 -1.104431 -0.240209 -0.698407 5 6 0 -1.104431 -0.240209 0.698407 6 1 0 -1.889823 0.145392 -1.352926 7 1 0 -1.889823 0.145392 1.352926 8 8 0 0.105994 -1.820392 -2.219006 9 8 0 0.105994 -1.820392 2.219006 10 6 0 -0.653260 2.368646 -0.703291 11 6 0 0.150083 1.452111 -1.359383 12 1 0 -1.392401 2.970388 -1.251881 13 1 0 0.040887 1.278191 -2.442229 14 6 0 -0.653260 2.368646 0.703291 15 6 0 0.150083 1.452111 1.359383 16 1 0 -1.392401 2.970388 1.251881 17 1 0 0.040887 1.278191 2.442229 18 6 0 1.446414 1.030490 0.760979 19 1 0 1.748578 0.019165 1.146687 20 1 0 2.227303 1.754458 1.129149 21 6 0 1.446414 1.030490 -0.760979 22 1 0 1.748578 0.019165 -1.146687 23 1 0 2.227303 1.754458 -1.129149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409831 0.000000 3 C 2.279678 1.409831 0.000000 4 C 2.323685 2.356937 1.488364 0.000000 5 C 1.488364 2.356937 2.323685 1.396814 0.000000 6 H 3.352200 3.348077 2.251394 1.092668 2.230133 7 H 2.251394 3.348077 3.352200 2.230133 1.092668 8 O 3.406749 2.234361 1.220124 2.504861 3.531771 9 O 1.220124 2.234361 3.406749 3.531771 2.504861 10 C 4.181682 4.535403 3.778877 2.647584 2.995736 11 C 3.782129 3.724602 2.847208 2.207859 2.944869 12 H 5.082516 5.404440 4.486000 3.270656 3.767556 13 H 4.457599 4.105493 2.955537 2.580350 3.671632 14 C 3.778877 4.535403 4.181682 2.995736 2.647584 15 C 2.847208 3.724602 3.782129 2.944869 2.207859 16 H 4.486000 5.404440 5.082516 3.767556 3.270656 17 H 2.955537 4.105493 4.457599 3.671632 2.580350 18 C 2.945195 3.346031 3.484788 3.201765 2.850510 19 H 2.412642 2.755547 3.324003 3.407537 2.899637 20 H 3.968129 4.387457 4.571022 4.291750 3.907006 21 C 3.484788 3.346031 2.945195 2.850510 3.201765 22 H 3.324003 2.755547 2.412642 2.899637 3.407537 23 H 4.571022 4.387457 3.968129 3.907006 4.291750 6 7 8 9 10 6 H 0.000000 7 H 2.705851 0.000000 8 O 2.932182 4.539415 0.000000 9 O 4.539415 2.932182 4.438012 0.000000 10 C 2.625637 3.271081 4.519060 5.163751 0.000000 11 C 2.422555 3.636667 3.383811 4.849339 1.384144 12 H 2.870233 3.874667 5.111956 6.102771 1.099715 13 H 2.489469 4.406140 3.107296 5.597550 2.166757 14 C 3.271081 2.625637 5.163751 4.519060 1.406582 15 C 3.636667 2.422555 4.849339 3.383811 2.395834 16 H 3.874667 2.870233 6.102771 5.111956 2.175114 17 H 4.406140 2.489469 5.597550 3.107296 3.400769 18 C 4.047527 3.502039 4.336424 3.471326 2.888491 19 H 4.416102 3.646427 4.172522 2.689224 3.835532 20 H 5.069568 4.426048 5.337570 4.297360 3.468820 21 C 3.502039 4.047527 3.471326 4.336424 2.490506 22 H 3.646427 4.416102 2.689224 4.172522 3.389024 23 H 4.426048 5.069568 4.297360 5.337570 2.975942 11 12 13 14 15 11 C 0.000000 12 H 2.167021 0.000000 13 H 1.102147 2.516897 0.000000 14 C 2.395834 2.175114 3.400769 0.000000 15 C 2.718765 3.391625 3.807154 1.384144 0.000000 16 H 3.391625 2.503763 4.308630 1.099715 2.167021 17 H 3.807154 4.308630 4.884457 2.166757 1.102147 18 C 2.520748 3.984179 3.506765 2.490506 1.488733 19 H 3.299833 4.932402 4.169133 3.389024 2.157257 20 H 3.255618 4.500006 4.214497 2.975942 2.111697 21 C 1.488733 3.473191 2.205326 2.888491 2.520748 22 H 2.157257 4.311210 2.485917 3.835532 3.299833 23 H 2.111697 3.820446 2.594499 3.468820 3.255618 16 17 18 19 20 16 H 0.000000 17 H 2.516897 0.000000 18 C 3.473191 2.205326 0.000000 19 H 4.311210 2.485917 1.123767 0.000000 20 H 3.820446 2.594499 1.126706 1.800202 0.000000 21 C 3.984179 3.506765 1.521958 2.180199 2.169447 22 H 4.932402 4.169133 2.180199 2.293373 2.901697 23 H 4.500006 4.214497 2.169447 2.901697 2.258298 21 22 23 21 C 0.000000 22 H 1.123767 0.000000 23 H 1.126706 1.800202 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2176062 0.8786333 0.6744146 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 470.3413229644 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= -0.003239 -0.006261 0.000000 Rot= 1.000000 0.000000 0.000000 0.000585 Ang= 0.07 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) = -0.512012511861E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.49D-07 Max=4.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.65D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-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 0.000216223 -0.000761031 0.000014322 2 8 0.001032427 -0.000417585 0.000000000 3 6 0.000216223 -0.000761031 -0.000014322 4 6 -0.006435314 -0.006246026 0.001795963 5 6 -0.006435314 -0.006246026 -0.001795963 6 1 0.000746749 0.000492769 0.000003922 7 1 0.000746749 0.000492769 -0.000003922 8 8 0.000031860 0.000272052 -0.000107454 9 8 0.000031860 0.000272052 0.000107454 10 6 0.000729736 -0.000840721 -0.001989197 11 6 0.004375665 0.007732284 -0.002329519 12 1 -0.000309967 -0.000435773 0.000156301 13 1 0.000188443 0.000195256 -0.000021468 14 6 0.000729736 -0.000840721 0.001989197 15 6 0.004375665 0.007732284 0.002329519 16 1 -0.000309967 -0.000435773 -0.000156301 17 1 0.000188443 0.000195256 0.000021468 18 6 -0.000042231 0.000029225 -0.000004143 19 1 -0.000226194 -0.000033085 0.000020785 20 1 0.000208817 -0.000196157 -0.000072154 21 6 -0.000042231 0.000029225 0.000004143 22 1 -0.000226194 -0.000033085 -0.000020785 23 1 0.000208817 -0.000196157 0.000072154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007732284 RMS 0.002257802 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 = 0.000017339 at pt 1 Maximum DWI gradient std dev = 0.039780710 at pt 23 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 0.26532 # 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 -0.230156 -1.362649 1.139784 2 8 0 0.284558 -2.013656 0.000000 3 6 0 -0.230156 -1.362649 -1.139784 4 6 0 -1.117163 -0.253436 -0.693212 5 6 0 -1.117163 -0.253436 0.693212 6 1 0 -1.878540 0.159753 -1.358403 7 1 0 -1.878540 0.159753 1.358403 8 8 0 0.106134 -1.820032 -2.219282 9 8 0 0.106134 -1.820032 2.219282 10 6 0 -0.651346 2.366465 -0.707667 11 6 0 0.158816 1.468650 -1.363797 12 1 0 -1.401370 2.961064 -1.249235 13 1 0 0.045700 1.283340 -2.444137 14 6 0 -0.651346 2.366465 0.707667 15 6 0 0.158816 1.468650 1.363797 16 1 0 -1.401370 2.961064 1.249235 17 1 0 0.045700 1.283340 2.444137 18 6 0 1.446426 1.030566 0.760937 19 1 0 1.743150 0.018000 1.147083 20 1 0 2.232993 1.749783 1.127636 21 6 0 1.446426 1.030566 -0.760937 22 1 0 1.743150 0.018000 -1.147083 23 1 0 2.232993 1.749783 -1.127636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409911 0.000000 3 C 2.279568 1.409911 0.000000 4 C 2.318838 2.354514 1.488812 0.000000 5 C 1.488812 2.354514 2.318838 1.386424 0.000000 6 H 3.357948 3.353797 2.254478 1.092199 2.227003 7 H 2.254478 3.353797 3.357948 2.227003 1.092199 8 O 3.406702 2.234846 1.219675 2.505907 3.526088 9 O 1.219675 2.234846 3.406702 3.526088 2.505907 10 C 4.182914 4.534553 3.777620 2.661029 3.007213 11 C 3.799404 3.741953 2.866660 2.245749 2.970688 12 H 5.076775 5.399146 4.480872 3.274591 3.766548 13 H 4.463389 4.111088 2.962886 2.603780 3.681968 14 C 3.777620 4.534553 4.182914 3.007213 2.661029 15 C 2.866660 3.741953 3.799404 2.970688 2.245749 16 H 4.480872 5.399146 5.076775 3.766548 3.274591 17 H 2.962886 4.111088 4.463389 3.681968 2.603780 18 C 2.946512 3.346080 3.485849 3.214840 2.867967 19 H 2.408356 2.751530 3.321127 3.412001 2.908791 20 H 3.969192 4.385366 4.571163 4.307194 3.927487 21 C 3.485849 3.346080 2.946512 2.867967 3.214840 22 H 3.321127 2.751530 2.408356 2.908791 3.412001 23 H 4.571163 4.385366 3.969192 3.927487 4.307194 6 7 8 9 10 6 H 0.000000 7 H 2.716805 0.000000 8 O 2.932506 4.545141 0.000000 9 O 4.545141 2.932506 4.438564 0.000000 10 C 2.607497 3.262549 4.515031 5.164064 0.000000 11 C 2.421583 3.643405 3.398538 4.863811 1.375841 12 H 2.843757 3.856788 5.106117 6.096069 1.099718 13 H 2.478703 4.407319 3.112094 5.601968 2.162026 14 C 3.262549 2.607497 5.164064 4.515031 1.415335 15 C 3.643405 2.421583 4.863811 3.398538 2.398624 16 H 3.856788 2.843757 6.096069 5.106117 2.178429 17 H 4.407319 2.478703 5.601968 3.112094 3.404835 18 C 4.037984 3.488651 4.336357 3.471176 2.888265 19 H 4.406154 3.630618 4.170203 2.684733 3.832623 20 H 5.060958 4.414313 5.335632 4.296370 3.473910 21 C 3.488651 4.037984 3.471176 4.336357 2.487592 22 H 3.630618 4.406154 2.684733 4.170203 3.382600 23 H 4.414313 5.060958 4.296370 5.335632 2.979276 11 12 13 14 15 11 C 0.000000 12 H 2.162083 0.000000 13 H 1.101939 2.517252 0.000000 14 C 2.398624 2.178429 3.404835 0.000000 15 C 2.727594 3.389604 3.814118 1.375841 0.000000 16 H 3.389604 2.498470 4.306944 1.099718 2.162083 17 H 3.814118 4.306944 4.888274 2.162026 1.101939 18 C 2.522767 3.984665 3.506911 2.487592 1.487716 19 H 3.304394 4.928689 4.168846 3.382600 2.159043 20 H 3.253996 4.508361 4.214188 2.979276 2.106424 21 C 1.487716 3.474939 2.204335 2.888265 2.522767 22 H 2.159043 4.308139 2.482895 3.832623 3.304394 23 H 2.106424 3.832830 2.595186 3.473910 3.253996 16 17 18 19 20 16 H 0.000000 17 H 2.517252 0.000000 18 C 3.474939 2.204335 0.000000 19 H 4.308139 2.482895 1.123585 0.000000 20 H 3.832830 2.595186 1.127133 1.799832 0.000000 21 C 3.984665 3.506911 1.521873 2.180338 2.168564 22 H 4.928689 4.168846 2.180338 2.294166 2.900581 23 H 4.508361 4.214188 2.168564 2.900581 2.255273 21 22 23 21 C 0.000000 22 H 1.123585 0.000000 23 H 1.127133 1.799832 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2146899 0.8759736 0.6731513 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 470.0647953857 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000141 0.000087 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 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) = -0.531756288808E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.21D-08 Max=5.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.32D-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 -0.000048048 -0.001490508 -0.000067011 2 8 0.001931118 -0.000684279 0.000000000 3 6 -0.000048048 -0.001490508 0.000067011 4 6 -0.010190966 -0.010061726 0.002833388 5 6 -0.010190966 -0.010061726 -0.002833388 6 1 0.000923987 0.000721198 -0.000105621 7 1 0.000923987 0.000721198 0.000105621 8 8 0.000183408 0.000427122 -0.000298392 9 8 0.000183408 0.000427122 0.000298392 10 6 0.001113004 -0.001243647 -0.002704921 11 6 0.007090304 0.012400173 -0.003670934 12 1 -0.000526166 -0.000642570 0.000207802 13 1 0.000375984 0.000428219 -0.000135586 14 6 0.001113004 -0.001243647 0.002704921 15 6 0.007090304 0.012400173 0.003670934 16 1 -0.000526166 -0.000642570 -0.000207802 17 1 0.000375984 0.000428219 0.000135586 18 6 0.000111714 0.000217342 0.000005967 19 1 -0.000399868 -0.000064722 0.000029979 20 1 0.000401087 -0.000348742 -0.000121579 21 6 0.000111714 0.000217342 -0.000005967 22 1 -0.000399868 -0.000064722 -0.000029979 23 1 0.000401087 -0.000348742 0.000121579 ------------------------------------------------------------------- Cartesian Forces: Max 0.012400173 RMS 0.003604957 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 = 0.000013804 at pt 14 Maximum DWI gradient std dev = 0.022727627 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 0.53057 # 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 -0.230504 -1.364831 1.139660 2 8 0 0.286593 -2.014302 0.000000 3 6 0 -0.230504 -1.364831 -1.139660 4 6 0 -1.130230 -0.266760 -0.689059 5 6 0 -1.130230 -0.266760 0.689059 6 1 0 -1.868421 0.172102 -1.363196 7 1 0 -1.868421 0.172102 1.363196 8 8 0 0.106387 -1.819614 -2.219625 9 8 0 0.106387 -1.819614 2.219625 10 6 0 -0.649795 2.364749 -0.711290 11 6 0 0.167970 1.485006 -1.368442 12 1 0 -1.410135 2.951862 -1.246627 13 1 0 0.052202 1.291153 -2.446844 14 6 0 -0.649795 2.364749 0.711290 15 6 0 0.167970 1.485006 1.368442 16 1 0 -1.410135 2.951862 1.246627 17 1 0 0.052202 1.291153 2.446844 18 6 0 1.446730 1.030961 0.760930 19 1 0 1.736753 0.016712 1.147414 20 1 0 2.240000 1.744215 1.125922 21 6 0 1.446730 1.030961 -0.760930 22 1 0 1.736753 0.016712 -1.147414 23 1 0 2.240000 1.744215 -1.125922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409974 0.000000 3 C 2.279321 1.409974 0.000000 4 C 2.315056 2.352890 1.489399 0.000000 5 C 1.489399 2.352890 2.315056 1.378119 0.000000 6 H 3.362920 3.358981 2.257190 1.091781 2.224698 7 H 2.257190 3.358981 3.362920 2.224698 1.091781 8 O 3.406629 2.235423 1.219282 2.506634 3.521509 9 O 1.219282 2.235423 3.406629 3.521509 2.506634 10 C 4.184685 4.534186 3.777443 2.675098 3.019377 11 C 3.817189 3.759237 2.886641 2.283762 2.997886 12 H 5.071463 5.394048 4.476250 3.278529 3.766266 13 H 4.471822 4.119225 2.973703 2.629647 3.695826 14 C 3.777443 4.534186 4.184685 3.019377 2.675098 15 C 2.886641 3.759237 3.817189 2.997886 2.283762 16 H 4.476250 5.394048 5.071463 3.766266 3.278529 17 H 2.973703 4.119225 4.471822 3.695826 2.629647 18 C 2.948961 3.346425 3.487862 3.229129 2.886168 19 H 2.403918 2.746732 3.318052 3.416516 2.917196 20 H 3.971115 4.382916 4.571917 4.323960 3.948838 21 C 3.487862 3.346425 2.948961 2.886168 3.229129 22 H 3.318052 2.746732 2.403918 2.917196 3.416516 23 H 4.571917 4.382916 3.971115 3.948838 4.323960 6 7 8 9 10 6 H 0.000000 7 H 2.726393 0.000000 8 O 2.932622 4.550100 0.000000 9 O 4.550100 2.932622 4.439251 0.000000 10 C 2.591858 3.255187 4.511738 5.164395 0.000000 11 C 2.422939 3.651363 3.413037 4.878374 1.369137 12 H 2.819695 3.840347 5.100348 6.089477 1.099729 13 H 2.472925 4.411062 3.119526 5.608542 2.158136 14 C 3.255187 2.591858 5.164395 4.511738 1.422581 15 C 3.651363 2.422939 4.878374 3.413037 2.401661 16 H 3.840347 2.819695 6.089477 5.100348 2.180885 17 H 4.411062 2.472925 5.608542 3.119526 3.408697 18 C 4.029860 3.477152 4.336589 3.471324 2.888224 19 H 4.395974 3.614967 4.167390 2.679519 3.829317 20 H 5.054342 4.405333 5.333467 4.295273 3.480133 21 C 3.477152 4.029860 3.471324 4.336589 2.485331 22 H 3.614967 4.395974 2.679519 4.167390 3.376254 23 H 4.405333 5.054342 4.295273 5.333467 2.984610 11 12 13 14 15 11 C 0.000000 12 H 2.157990 0.000000 13 H 1.101786 2.517320 0.000000 14 C 2.401661 2.180885 3.408697 0.000000 15 C 2.736884 3.388314 3.821961 1.369137 0.000000 16 H 3.388314 2.493254 4.305591 1.099729 2.157990 17 H 3.821961 4.305591 4.893688 2.158136 1.101786 18 C 2.524997 3.985201 3.507453 2.485331 1.486760 19 H 3.308549 4.924372 4.169005 3.376254 2.160051 20 H 3.253052 4.517841 4.213832 2.984610 2.102216 21 C 1.486760 3.476700 2.203342 2.888224 2.524997 22 H 2.160051 4.304399 2.480007 3.829317 3.308549 23 H 2.102216 3.846618 2.595489 3.480133 3.253052 16 17 18 19 20 16 H 0.000000 17 H 2.517320 0.000000 18 C 3.476700 2.203342 0.000000 19 H 4.304399 2.480007 1.123470 0.000000 20 H 3.846618 2.595489 1.127488 1.799441 0.000000 21 C 3.985201 3.507453 1.521860 2.180502 2.167538 22 H 4.924372 4.169005 2.180502 2.294827 2.899238 23 H 4.517841 4.213832 2.167538 2.899238 2.251844 21 22 23 21 C 0.000000 22 H 1.123470 0.000000 23 H 1.127488 1.799441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2114367 0.8730192 0.6717499 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 469.7444251974 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000161 0.000083 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 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) = -0.557700904047E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.28D-06 Max=6.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.55D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.06D-08 Max=3.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.63D-09 Max=9.89D-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 -0.000584065 -0.002265513 -0.000160219 2 8 0.002658177 -0.000758770 0.000000000 3 6 -0.000584065 -0.002265513 0.000160219 4 6 -0.011938725 -0.011742326 0.002551312 5 6 -0.011938725 -0.011742326 -0.002551312 6 1 0.000887674 0.000708272 -0.000143179 7 1 0.000887674 0.000708272 0.000143179 8 8 0.000374393 0.000541803 -0.000448538 9 8 0.000374393 0.000541803 0.000448538 10 6 0.001004116 -0.001097956 -0.002542530 11 6 0.008480970 0.014231213 -0.004334954 12 1 -0.000602435 -0.000710489 0.000218994 13 1 0.000576424 0.000720789 -0.000240854 14 6 0.001004116 -0.001097956 0.002542530 15 6 0.008480970 0.014231213 0.004334954 16 1 -0.000602435 -0.000710489 -0.000218994 17 1 0.000576424 0.000720789 0.000240854 18 6 0.000440475 0.000559689 0.000030604 19 1 -0.000536743 -0.000087315 0.000018887 20 1 0.000568829 -0.000478780 -0.000144521 21 6 0.000440475 0.000559689 -0.000030604 22 1 -0.000536743 -0.000087315 -0.000018887 23 1 0.000568829 -0.000478780 0.000144521 ------------------------------------------------------------------- Cartesian Forces: Max 0.014231213 RMS 0.004181802 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 = 0.000010316 at pt 45 Maximum DWI gradient std dev = 0.014115056 at pt 25 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 0.79582 # 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 -0.231498 -1.367694 1.139464 2 8 0 0.289000 -2.014902 0.000000 3 6 0 -0.231498 -1.367694 -1.139464 4 6 0 -1.143496 -0.280099 -0.685950 5 6 0 -1.143496 -0.280099 0.685950 6 1 0 -1.859918 0.182078 -1.367365 7 1 0 -1.859918 0.182078 1.367365 8 8 0 0.106780 -1.819147 -2.220037 9 8 0 0.106780 -1.819147 2.220037 10 6 0 -0.648642 2.363493 -0.714151 11 6 0 0.177447 1.501103 -1.373177 12 1 0 -1.418522 2.943002 -1.244165 13 1 0 0.060763 1.302294 -2.450458 14 6 0 -0.648642 2.363493 0.714151 15 6 0 0.177447 1.501103 1.373177 16 1 0 -1.418522 2.943002 1.244165 17 1 0 0.060763 1.302294 2.450458 18 6 0 1.447420 1.031747 0.760953 19 1 0 1.729277 0.015270 1.147528 20 1 0 2.248469 1.737592 1.124194 21 6 0 1.447420 1.031747 -0.760953 22 1 0 1.729277 0.015270 -1.147528 23 1 0 2.248469 1.737592 -1.124194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410027 0.000000 3 C 2.278929 1.410027 0.000000 4 C 2.312303 2.352045 1.490060 0.000000 5 C 1.490060 2.352045 2.312303 1.371900 0.000000 6 H 3.367156 3.363667 2.259532 1.091418 2.223280 7 H 2.259532 3.363667 3.367156 2.223280 1.091418 8 O 3.406537 2.236088 1.218966 2.507047 3.518042 9 O 1.218966 2.236088 3.406537 3.518042 2.507047 10 C 4.187082 4.534261 3.778446 2.689657 3.032118 11 C 3.835440 3.776288 2.907207 2.321605 3.026148 12 H 5.066835 5.389285 4.472370 3.282624 3.766877 13 H 4.483503 4.130451 2.988805 2.658514 3.713659 14 C 3.778446 4.534261 4.187082 3.032118 2.689657 15 C 2.907207 3.776288 3.835440 3.026148 2.321605 16 H 4.472370 5.389285 5.066835 3.766877 3.282624 17 H 2.988805 4.130451 4.483503 3.713659 2.658514 18 C 2.952855 3.347097 3.491084 3.244582 2.905067 19 H 2.399436 2.740952 3.314749 3.420776 2.924572 20 H 3.974074 4.380017 4.573531 4.342019 3.970965 21 C 3.491084 3.347097 2.952855 2.905067 3.244582 22 H 3.314749 2.740952 2.399436 2.924572 3.420776 23 H 4.573531 4.380017 3.974074 3.970965 4.342019 6 7 8 9 10 6 H 0.000000 7 H 2.734731 0.000000 8 O 2.932550 4.554367 0.000000 9 O 4.554367 2.932550 4.440074 0.000000 10 C 2.579235 3.249380 4.509194 5.164746 0.000000 11 C 2.427080 3.660773 3.427276 4.892876 1.363985 12 H 2.798698 3.825915 5.094795 6.083199 1.099755 13 H 2.473255 4.418108 3.130272 5.617743 2.155031 14 C 3.249380 2.579235 5.164746 4.509194 1.428302 15 C 3.660773 2.427080 4.892876 3.427276 2.404803 16 H 3.825915 2.798698 6.083199 5.094795 2.182556 17 H 4.418108 2.473255 5.617743 3.130272 3.412352 18 C 4.023700 3.468164 4.337190 3.471864 2.888417 19 H 4.385753 3.599788 4.163901 2.673548 3.825506 20 H 5.050380 4.399727 5.331145 4.293960 3.487767 21 C 3.468164 4.023700 3.471864 4.337190 2.483790 22 H 3.599788 4.385753 2.673548 4.163901 3.369936 23 H 4.399727 5.050380 4.293960 5.331145 2.992180 11 12 13 14 15 11 C 0.000000 12 H 2.154724 0.000000 13 H 1.101669 2.517012 0.000000 14 C 2.404803 2.182556 3.412352 0.000000 15 C 2.746354 3.387724 3.830578 1.363985 0.000000 16 H 3.387724 2.488330 4.304701 1.099755 2.154724 17 H 3.830578 4.304701 4.900916 2.155031 1.101669 18 C 2.527378 3.985852 3.508444 2.483790 1.485915 19 H 3.312073 4.919395 4.169637 3.369936 2.160276 20 H 3.252987 4.528683 4.213512 2.992180 2.099298 21 C 1.485915 3.478508 2.202372 2.888417 2.527378 22 H 2.160276 4.299953 2.477499 3.825506 3.312073 23 H 2.099298 3.861895 2.595095 3.487767 3.252987 16 17 18 19 20 16 H 0.000000 17 H 2.517012 0.000000 18 C 3.478508 2.202372 0.000000 19 H 4.299953 2.477499 1.123436 0.000000 20 H 3.861895 2.595095 1.127759 1.799027 0.000000 21 C 3.985852 3.508444 1.521906 2.180589 2.166490 22 H 4.919395 4.169637 2.180589 2.295055 2.897702 23 H 4.528683 4.213512 2.166490 2.897702 2.248389 21 22 23 21 C 0.000000 22 H 1.123436 0.000000 23 H 1.127759 1.799027 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2078606 0.8697571 0.6702133 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 469.3782486209 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000184 0.000085 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 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) = -0.585739227701E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=6.01D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.88D-06 Max=5.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=9.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.33D-08 Max=2.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.42D-09 Max=7.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001243952 -0.002942522 -0.000223947 2 8 0.003146891 -0.000685808 0.000000000 3 6 -0.001243952 -0.002942522 0.000223947 4 6 -0.012241001 -0.011991126 0.001911650 5 6 -0.012241001 -0.011991126 -0.001911650 6 1 0.000722453 0.000543322 -0.000133025 7 1 0.000722453 0.000543322 0.000133025 8 8 0.000562289 0.000603004 -0.000534494 9 8 0.000562289 0.000603004 0.000534494 10 6 0.000743884 -0.000811558 -0.002032637 11 6 0.008833283 0.014355309 -0.004358652 12 1 -0.000584771 -0.000684161 0.000202632 13 1 0.000744782 0.000994379 -0.000321116 14 6 0.000743884 -0.000811558 0.002032637 15 6 0.008833283 0.014355309 0.004358652 16 1 -0.000584771 -0.000684161 -0.000202632 17 1 0.000744782 0.000994379 0.000321116 18 6 0.000833665 0.000939595 0.000056080 19 1 -0.000625440 -0.000093883 -0.000002573 20 1 0.000681365 -0.000569455 -0.000141485 21 6 0.000833665 0.000939595 -0.000056080 22 1 -0.000625440 -0.000093883 0.000002573 23 1 0.000681365 -0.000569455 0.000141485 ------------------------------------------------------------------- Cartesian Forces: Max 0.014355309 RMS 0.004267358 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= -0.0030180509 Current lowest Hessian eigenvalue = 0.0000005728 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006475 at pt 45 Maximum DWI gradient std dev = 0.010428347 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.06106 # 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 -0.233230 -1.371268 1.139215 2 8 0 0.291744 -2.015415 0.000000 3 6 0 -0.233230 -1.371268 -1.139215 4 6 0 -1.156785 -0.293367 -0.683670 5 6 0 -1.156785 -0.293367 0.683670 6 1 0 -1.853398 0.189340 -1.370869 7 1 0 -1.853398 0.189340 1.370869 8 8 0 0.107319 -1.818643 -2.220498 9 8 0 0.107319 -1.818643 2.220498 10 6 0 -0.647831 2.362598 -0.716354 11 6 0 0.187092 1.516921 -1.377792 12 1 0 -1.426314 2.934693 -1.241925 13 1 0 0.071392 1.316886 -2.454875 14 6 0 -0.647831 2.362598 0.716354 15 6 0 0.187092 1.516921 1.377792 16 1 0 -1.426314 2.934693 1.241925 17 1 0 0.071392 1.316886 2.454875 18 6 0 1.448544 1.032963 0.760997 19 1 0 1.720819 0.013755 1.147369 20 1 0 2.258225 1.730014 1.122638 21 6 0 1.448544 1.032963 -0.760997 22 1 0 1.720819 0.013755 -1.147369 23 1 0 2.258225 1.730014 -1.122638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410083 0.000000 3 C 2.278430 1.410083 0.000000 4 C 2.310354 2.351827 1.490754 0.000000 5 C 1.490754 2.351827 2.310354 1.367339 0.000000 6 H 3.370603 3.367768 2.261439 1.091109 2.222477 7 H 2.261439 3.367768 3.370603 2.222477 1.091109 8 O 3.406433 2.236815 1.218725 2.507243 3.515482 9 O 1.218725 2.236815 3.406433 3.515482 2.507243 10 C 4.190083 4.534641 3.780538 2.704488 3.045202 11 C 3.854041 3.792975 2.928349 2.359015 3.054959 12 H 5.063061 5.384949 4.469374 3.287046 3.768413 13 H 4.498494 4.144779 3.008309 2.690446 3.735210 14 C 3.780538 4.534641 4.190083 3.045202 2.704488 15 C 2.928349 3.792975 3.854041 3.054959 2.359015 16 H 4.469374 5.384949 5.063061 3.768413 3.287046 17 H 3.008309 4.144779 4.498494 3.735210 2.690446 18 C 2.958334 3.348121 3.495640 3.260974 2.924528 19 H 2.395134 2.734273 3.311355 3.424563 2.930861 20 H 3.978138 4.376712 4.576165 4.361091 3.993627 21 C 3.495640 3.348121 2.958334 2.924528 3.260974 22 H 3.311355 2.734273 2.395134 2.930861 3.424563 23 H 4.576165 4.376712 3.978138 3.993627 4.361091 6 7 8 9 10 6 H 0.000000 7 H 2.741738 0.000000 8 O 2.932282 4.557886 0.000000 9 O 4.557886 2.932282 4.440995 0.000000 10 C 2.569987 3.245449 4.507270 5.165088 0.000000 11 C 2.434362 3.671676 3.441294 4.907142 1.360061 12 H 2.781365 3.813929 5.089582 6.077385 1.099797 13 H 2.480170 4.428599 3.144482 5.629559 2.152499 14 C 3.245449 2.569987 5.165088 4.507270 1.432708 15 C 3.671676 2.434362 4.907142 3.441294 2.407844 16 H 3.813929 2.781365 6.077385 5.089582 2.183618 17 H 4.428599 2.480170 5.629559 3.144482 3.415770 18 C 4.019872 3.462147 4.338185 3.472850 2.888821 19 H 4.375772 3.585500 4.159759 2.666960 3.821130 20 H 5.049425 4.397811 5.328783 4.292396 3.496744 21 C 3.462147 4.019872 3.472850 4.338185 2.482884 22 H 3.585500 4.375772 2.666960 4.159759 3.363531 23 H 4.397811 5.049425 4.292396 5.328783 3.001731 11 12 13 14 15 11 C 0.000000 12 H 2.152119 0.000000 13 H 1.101593 2.516281 0.000000 14 C 2.407844 2.183618 3.415770 0.000000 15 C 2.755584 3.387636 3.839627 1.360061 0.000000 16 H 3.387636 2.483851 4.304272 1.099797 2.152119 17 H 3.839627 4.304272 4.909749 2.152499 1.101593 18 C 2.529801 3.986613 3.509842 2.482884 1.485231 19 H 3.314855 4.913762 4.170722 3.363531 2.159843 20 H 3.253790 4.540731 4.213254 3.001731 2.097642 21 C 1.485231 3.480327 2.201449 2.888821 2.529801 22 H 2.159843 4.294796 2.475546 3.821130 3.314855 23 H 2.097642 3.878313 2.593794 3.496744 3.253790 16 17 18 19 20 16 H 0.000000 17 H 2.516281 0.000000 18 C 3.480327 2.201449 0.000000 19 H 4.294796 2.475546 1.123477 0.000000 20 H 3.878313 2.593794 1.127940 1.798600 0.000000 21 C 3.986613 3.509842 1.521994 2.180546 2.165536 22 H 4.913762 4.170722 2.180546 2.294739 2.896081 23 H 4.540731 4.213254 2.165536 2.896081 2.245276 21 22 23 21 C 0.000000 22 H 1.123477 0.000000 23 H 1.127940 1.798600 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2040486 0.8662158 0.6685675 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 468.9731348076 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000202 0.000090 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 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) = -0.613473922912E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.33D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=5.00D-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 -0.001860426 -0.003446368 -0.000248366 2 8 0.003371368 -0.000531963 0.000000000 3 6 -0.001860426 -0.003446368 0.000248366 4 6 -0.011682652 -0.011463176 0.001317265 5 6 -0.011682652 -0.011463176 -0.001317265 6 1 0.000509312 0.000333124 -0.000105837 7 1 0.000509312 0.000333124 0.000105837 8 8 0.000707603 0.000607505 -0.000553204 9 8 0.000707603 0.000607505 0.000553204 10 6 0.000478111 -0.000550253 -0.001491448 11 6 0.008552680 0.013601598 -0.003970552 12 1 -0.000515339 -0.000605431 0.000171638 13 1 0.000862458 0.001204473 -0.000361547 14 6 0.000478111 -0.000550253 0.001491448 15 6 0.008552680 0.013601598 0.003970552 16 1 -0.000515339 -0.000605431 -0.000171638 17 1 0.000862458 0.001204473 0.000361547 18 6 0.001197150 0.001284106 0.000070708 19 1 -0.000666448 -0.000084779 -0.000026585 20 1 0.000731866 -0.000614818 -0.000118136 21 6 0.001197150 0.001284106 -0.000070708 22 1 -0.000666448 -0.000084779 0.000026585 23 1 0.000731866 -0.000614818 0.000118136 ------------------------------------------------------------------- Cartesian Forces: Max 0.013601598 RMS 0.004087920 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 = 0.000003631 at pt 34 Maximum DWI gradient std dev = 0.008166832 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.32631 # 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 -0.235712 -1.375532 1.138938 2 8 0 0.294740 -2.015816 0.000000 3 6 0 -0.235712 -1.375532 -1.138938 4 6 0 -1.169942 -0.306515 -0.681998 5 6 0 -1.169942 -0.306515 0.681998 6 1 0 -1.848999 0.193864 -1.373714 7 1 0 -1.848999 0.193864 1.373714 8 8 0 0.107992 -1.818132 -2.220980 9 8 0 0.107992 -1.818132 2.220980 10 6 0 -0.647306 2.361969 -0.718027 11 6 0 0.196786 1.532462 -1.382109 12 1 0 -1.433333 2.927123 -1.239975 13 1 0 0.083938 1.334737 -2.459884 14 6 0 -0.647306 2.361969 0.718027 15 6 0 0.196786 1.532462 1.382109 16 1 0 -1.433333 2.927123 1.239975 17 1 0 0.083938 1.334737 2.459884 18 6 0 1.450112 1.034626 0.761050 19 1 0 1.711579 0.012292 1.146921 20 1 0 2.268959 1.721712 1.121413 21 6 0 1.450112 1.034626 -0.761050 22 1 0 1.711579 0.012292 -1.146921 23 1 0 2.268959 1.721712 -1.121413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410149 0.000000 3 C 2.277875 1.410149 0.000000 4 C 2.308980 2.352047 1.491435 0.000000 5 C 1.491435 2.352047 2.308980 1.363995 0.000000 6 H 3.373295 3.371260 2.262923 1.090857 2.222037 7 H 2.262923 3.371260 3.373295 2.222037 1.090857 8 O 3.406329 2.237567 1.218541 2.507303 3.513600 9 O 1.218541 2.237567 3.406329 3.513600 2.507303 10 C 4.193643 4.535198 3.783582 2.719422 3.058435 11 C 3.872875 3.809212 2.950020 2.395817 3.083880 12 H 5.060273 5.381117 4.467365 3.291979 3.770911 13 H 4.516553 4.161932 3.031936 2.725216 3.759966 14 C 3.783582 4.535198 4.193643 3.058435 2.719422 15 C 2.950020 3.809212 3.872875 3.083880 2.395817 16 H 4.467365 5.381117 5.060273 3.770911 3.291979 17 H 3.031936 4.161932 4.516553 3.759966 2.725216 18 C 2.965411 3.349519 3.501545 3.278068 2.944417 19 H 2.391247 2.726918 3.308043 3.427790 2.936146 20 H 3.983291 4.373125 4.579900 4.380872 4.016570 21 C 3.501545 3.349519 2.965411 2.944417 3.278068 22 H 3.308043 2.726918 2.391247 2.936146 3.427790 23 H 4.579900 4.373125 3.983291 4.016570 4.380872 6 7 8 9 10 6 H 0.000000 7 H 2.747428 0.000000 8 O 2.931860 4.560677 0.000000 9 O 4.560677 2.931860 4.441961 0.000000 10 C 2.564112 3.243475 4.505839 5.165413 0.000000 11 C 2.444822 3.683971 3.455151 4.921038 1.357047 12 H 2.767918 3.804583 5.084830 6.072177 1.099849 13 H 2.493512 4.442332 3.162000 5.643727 2.150345 14 C 3.243475 2.564112 5.165413 4.505839 1.436055 15 C 3.683971 2.444822 4.921038 3.455151 2.410632 16 H 3.804583 2.767918 6.072177 5.084830 2.184264 17 H 4.442332 2.493512 5.643727 3.162000 3.418924 18 C 4.018486 3.459245 4.339587 3.474322 2.889406 19 H 4.366267 3.572411 4.155082 2.659990 3.816196 20 H 5.051491 4.399495 5.326525 4.290609 3.506860 21 C 3.459245 4.018486 3.474322 4.339587 2.482509 22 H 3.572411 4.366267 2.659990 4.155082 3.356973 23 H 4.399495 5.051491 4.290609 5.326525 3.012847 11 12 13 14 15 11 C 0.000000 12 H 2.150016 0.000000 13 H 1.101557 2.515150 0.000000 14 C 2.410632 2.184264 3.418924 0.000000 15 C 2.764218 3.387874 3.848732 1.357047 0.000000 16 H 3.387874 2.479949 4.304272 1.099849 2.150016 17 H 3.848732 4.304272 4.919768 2.150345 1.101557 18 C 2.532152 3.987467 3.511540 2.482509 1.484716 19 H 3.316852 4.907543 4.172184 3.356973 2.158895 20 H 3.255355 4.553694 4.213046 3.012847 2.097064 21 C 1.484716 3.482121 2.200576 2.889406 2.532152 22 H 2.158895 4.288982 2.474257 3.816196 3.316852 23 H 2.097064 3.895387 2.591442 3.506860 3.255355 16 17 18 19 20 16 H 0.000000 17 H 2.515150 0.000000 18 C 3.482121 2.200576 0.000000 19 H 4.288982 2.474257 1.123579 0.000000 20 H 3.895387 2.591442 1.128033 1.798177 0.000000 21 C 3.987467 3.511540 1.522099 2.180341 2.164778 22 H 4.907543 4.172184 2.180341 2.293843 2.894500 23 H 4.553694 4.213046 2.164778 2.894500 2.242825 21 22 23 21 C 0.000000 22 H 1.123579 0.000000 23 H 1.128033 1.798177 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2000967 0.8624317 0.6668367 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 468.5376276409 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000216 0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 0.000050 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) = -0.639712328788E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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=4.83D-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=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.91D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.78D-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 -0.002323057 -0.003749619 -0.000238418 2 8 0.003347095 -0.000363579 0.000000000 3 6 -0.002323057 -0.003749619 0.000238418 4 6 -0.010708044 -0.010596225 0.000886948 5 6 -0.010708044 -0.010596225 -0.000886948 6 1 0.000305918 0.000141205 -0.000076399 7 1 0.000305918 0.000141205 0.000076399 8 8 0.000789954 0.000554891 -0.000518754 9 8 0.000789954 0.000554891 0.000518754 10 6 0.000262459 -0.000360995 -0.001051016 11 6 0.007957338 0.012486201 -0.003388077 12 1 -0.000426598 -0.000505547 0.000135473 13 1 0.000926052 0.001332646 -0.000362027 14 6 0.000262459 -0.000360995 0.001051016 15 6 0.007957338 0.012486201 0.003388077 16 1 -0.000426598 -0.000505547 -0.000135473 17 1 0.000926052 0.001332646 0.000362027 18 6 0.001479549 0.001559435 0.000072042 19 1 -0.000666079 -0.000062816 -0.000047107 20 1 0.000728961 -0.000617385 -0.000085360 21 6 0.001479549 0.001559435 -0.000072042 22 1 -0.000666079 -0.000062816 0.000047107 23 1 0.000728961 -0.000617385 0.000085360 ------------------------------------------------------------------- Cartesian Forces: Max 0.012486201 RMS 0.003789587 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 = 0.000001827 at pt 34 Maximum DWI gradient std dev = 0.006462790 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.59157 # 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 -0.238871 -1.380411 1.138657 2 8 0 0.297864 -2.016107 0.000000 3 6 0 -0.238871 -1.380411 -1.138657 4 6 0 -1.182867 -0.319533 -0.680748 5 6 0 -1.182867 -0.319533 0.680748 6 1 0 -1.846644 0.195872 -1.375947 7 1 0 -1.846644 0.195872 1.375947 8 8 0 0.108769 -1.817656 -2.221459 9 8 0 0.108769 -1.817656 2.221459 10 6 0 -0.647012 2.361528 -0.719297 11 6 0 0.206458 1.547744 -1.386016 12 1 0 -1.439490 2.920405 -1.238351 13 1 0 0.098122 1.355397 -2.465223 14 6 0 -0.647012 2.361528 0.719297 15 6 0 0.206458 1.547744 1.386016 16 1 0 -1.439490 2.920405 1.238351 17 1 0 0.098122 1.355397 2.465223 18 6 0 1.452105 1.036740 0.761098 19 1 0 1.701824 0.011028 1.146210 20 1 0 2.280313 1.712999 1.120600 21 6 0 1.452105 1.036740 -0.761098 22 1 0 1.701824 0.011028 -1.146210 23 1 0 2.280313 1.712999 -1.120600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410225 0.000000 3 C 2.277313 1.410225 0.000000 4 C 2.307991 2.352519 1.492069 0.000000 5 C 1.492069 2.352519 2.307991 1.361496 0.000000 6 H 3.375327 3.374166 2.264047 1.090662 2.221765 7 H 2.264047 3.374166 3.375327 2.221765 1.090662 8 O 3.406231 2.238307 1.218400 2.507286 3.512193 9 O 1.218400 2.238307 3.406231 3.512193 2.507286 10 C 4.197699 4.535843 3.787419 2.734358 3.071702 11 C 3.891835 3.824975 2.972136 2.431944 3.112629 12 H 5.058525 5.377832 4.466368 3.297571 3.774387 13 H 4.537197 4.181419 3.059083 2.762367 3.787276 14 C 3.787419 4.535843 4.197699 3.071702 2.734358 15 C 2.972136 3.824975 3.891835 3.112629 2.431944 16 H 4.466368 5.377832 5.058525 3.774387 3.297571 17 H 3.059083 4.181419 4.537197 3.787276 2.762367 18 C 2.973982 3.351331 3.508715 3.295674 2.964626 19 H 2.387982 2.719224 3.304999 3.430523 2.940641 20 H 3.989461 4.369449 4.584726 4.401097 4.039588 21 C 3.508715 3.351331 2.973982 2.964626 3.295674 22 H 3.304999 2.719224 2.387982 2.940641 3.430523 23 H 4.584726 4.369449 3.989461 4.039588 4.401097 6 7 8 9 10 6 H 0.000000 7 H 2.751894 0.000000 8 O 2.931352 4.562813 0.000000 9 O 4.562813 2.931352 4.442917 0.000000 10 C 2.561322 3.243336 4.504806 5.165736 0.000000 11 C 2.458228 3.697462 3.468923 4.934505 1.354685 12 H 2.758222 3.797817 5.080633 6.067670 1.099902 13 H 2.512595 4.458834 3.182421 5.659803 2.148437 14 C 3.243336 2.561322 5.165736 4.504806 1.438593 15 C 3.697462 2.458228 4.934505 3.468923 2.413089 16 H 3.797817 2.758222 6.067670 5.080633 2.184663 17 H 4.458834 2.512595 5.659803 3.182421 3.421796 18 C 4.019423 3.459312 4.341402 3.476318 2.890142 19 H 4.357415 3.560698 4.150073 2.652937 3.810774 20 H 5.056302 4.404389 5.324518 4.288708 3.517818 21 C 3.459312 4.019423 3.476318 4.341402 2.482560 22 H 3.560698 4.357415 2.652937 4.150073 3.350244 23 H 4.404389 5.056302 4.288708 5.324518 3.025040 11 12 13 14 15 11 C 0.000000 12 H 2.148290 0.000000 13 H 1.101554 2.513706 0.000000 14 C 2.413089 2.184663 3.421796 0.000000 15 C 2.772032 3.388311 3.857561 1.354685 0.000000 16 H 3.388311 2.476703 4.304644 1.099902 2.148290 17 H 3.857561 4.304644 4.930446 2.148437 1.101554 18 C 2.534336 3.988397 3.513396 2.482560 1.484346 19 H 3.318100 4.900864 4.173923 3.350244 2.157573 20 H 3.257500 4.567211 4.212833 3.025040 2.097291 21 C 1.484346 3.483861 2.199740 2.890142 2.534336 22 H 2.157573 4.282619 2.473658 3.810774 3.318100 23 H 2.097291 3.912624 2.588019 3.517818 3.257500 16 17 18 19 20 16 H 0.000000 17 H 2.513706 0.000000 18 C 3.483861 2.199740 0.000000 19 H 4.282619 2.473658 1.123724 0.000000 20 H 3.912624 2.588019 1.128050 1.797779 0.000000 21 C 3.988397 3.513396 1.522195 2.179970 2.164265 22 H 4.900864 4.173923 2.179970 2.292420 2.893058 23 H 4.567211 4.212833 2.164265 2.893058 2.241201 21 22 23 21 C 0.000000 22 H 1.123724 0.000000 23 H 1.128050 1.797779 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1960899 0.8584398 0.6650391 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 468.0798335131 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000226 0.000121 0.000000 Rot= 1.000000 0.000000 0.000000 0.000053 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) = -0.663966655627E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.56D-07 Max=9.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.37D-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 -0.002589662 -0.003862136 -0.000206169 2 8 0.003122693 -0.000231203 0.000000000 3 6 -0.002589662 -0.003862136 0.000206169 4 6 -0.009605353 -0.009641199 0.000604086 5 6 -0.009605353 -0.009641199 -0.000604086 6 1 0.000139891 -0.000007579 -0.000050651 7 1 0.000139891 -0.000007579 0.000050651 8 8 0.000807313 0.000450529 -0.000451913 9 8 0.000807313 0.000450529 0.000451913 10 6 0.000107577 -0.000233730 -0.000731542 11 6 0.007253536 0.011289963 -0.002771301 12 1 -0.000339502 -0.000405992 0.000100757 13 1 0.000942076 0.001381902 -0.000331716 14 6 0.000107577 -0.000233730 0.000731542 15 6 0.007253536 0.011289963 0.002771301 16 1 -0.000339502 -0.000405992 -0.000100757 17 1 0.000942076 0.001381902 0.000331716 18 6 0.001667587 0.001762083 0.000063618 19 1 -0.000634328 -0.000032433 -0.000060734 20 1 0.000689518 -0.000585806 -0.000053604 21 6 0.001667587 0.001762083 -0.000063618 22 1 -0.000634328 -0.000032433 0.000060734 23 1 0.000689518 -0.000585806 0.000053604 ------------------------------------------------------------------- Cartesian Forces: Max 0.011289963 RMS 0.003455318 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 = 0.000000766 at pt 34 Maximum DWI gradient std dev = 0.005251453 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.85686 # 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 -0.242578 -1.385794 1.138393 2 8 0 0.300977 -2.016323 0.000000 3 6 0 -0.242578 -1.385794 -1.138393 4 6 0 -1.195515 -0.332444 -0.679787 5 6 0 -1.195515 -0.332444 0.679787 6 1 0 -1.846120 0.195708 -1.377640 7 1 0 -1.846120 0.195708 1.377640 8 8 0 0.109610 -1.817270 -2.221910 9 8 0 0.109610 -1.817270 2.221910 10 6 0 -0.646898 2.361225 -0.720266 11 6 0 0.216081 1.562805 -1.389468 12 1 0 -1.444797 2.914555 -1.237059 13 1 0 0.113605 1.378273 -2.470631 14 6 0 -0.646898 2.361225 0.720266 15 6 0 0.216081 1.562805 1.389468 16 1 0 -1.444797 2.914555 1.237059 17 1 0 0.113605 1.378273 2.470631 18 6 0 1.454487 1.039303 0.761132 19 1 0 1.691845 0.010117 1.145298 20 1 0 2.291967 1.704213 1.120191 21 6 0 1.454487 1.039303 -0.761132 22 1 0 1.691845 0.010117 -1.145298 23 1 0 2.291967 1.704213 -1.120191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410304 0.000000 3 C 2.276785 1.410304 0.000000 4 C 2.307252 2.353094 1.492634 0.000000 5 C 1.492634 2.353094 2.307252 1.359574 0.000000 6 H 3.376821 3.376537 2.264892 1.090518 2.221540 7 H 2.264892 3.376537 3.376821 2.221540 1.090518 8 O 3.406148 2.239002 1.218285 2.507230 3.511112 9 O 1.218285 2.239002 3.406148 3.511112 2.507230 10 C 4.202170 4.536538 3.791893 2.749268 3.084961 11 C 3.910841 3.840311 2.994602 2.467432 3.141081 12 H 5.057776 5.375091 4.466326 3.303891 3.778815 13 H 4.559823 4.202667 3.088979 2.801334 3.816475 14 C 3.791893 4.536538 4.202170 3.084961 2.749268 15 C 2.994602 3.840311 3.910841 3.141081 2.467432 16 H 4.466326 5.375091 5.057776 3.778815 3.303891 17 H 3.088979 4.202667 4.559823 3.816475 2.801334 18 C 2.983865 3.353619 3.517004 3.313676 2.985100 19 H 2.385499 2.711583 3.302394 3.432948 2.944639 20 H 3.996547 4.365920 4.590562 4.421586 4.062568 21 C 3.517004 3.353619 2.983865 2.985100 3.313676 22 H 3.302394 2.711583 2.385499 2.944639 3.432948 23 H 4.590562 4.365920 3.996547 4.062568 4.421586 6 7 8 9 10 6 H 0.000000 7 H 2.755281 0.000000 8 O 2.930828 4.564398 0.000000 9 O 4.564398 2.930828 4.443821 0.000000 10 C 2.561198 3.244812 4.504115 5.166093 0.000000 11 C 2.474220 3.711942 3.482700 4.947554 1.352789 12 H 2.751900 3.793394 5.077034 6.063894 1.099951 13 H 2.536456 4.477519 3.205210 5.677275 2.146704 14 C 3.244812 2.561198 5.166093 4.504115 1.440532 15 C 3.711942 2.474220 4.947554 3.482700 2.415198 16 H 3.793394 2.751900 6.063894 5.077034 2.184934 17 H 4.477519 2.536456 5.677275 3.205210 3.424381 18 C 4.022438 3.462043 4.343644 3.478876 2.890992 19 H 4.349352 3.550440 4.144985 2.646110 3.804965 20 H 5.063448 4.411987 5.322890 4.286875 3.529288 21 C 3.462043 4.022438 3.478876 4.343644 2.482935 22 H 3.550440 4.349352 2.646110 4.144985 3.343364 23 H 4.411987 5.063448 4.286875 5.322890 3.037850 11 12 13 14 15 11 C 0.000000 12 H 2.146852 0.000000 13 H 1.101575 2.512066 0.000000 14 C 2.415198 2.184934 3.424381 0.000000 15 C 2.778935 3.388862 3.865865 1.352789 0.000000 16 H 3.388862 2.474118 4.305316 1.099951 2.146852 17 H 3.865865 4.305316 4.941262 2.146704 1.101575 18 C 2.536293 3.989384 3.515275 2.482935 1.484085 19 H 3.318698 4.893865 4.175840 3.343364 2.156001 20 H 3.260013 4.580934 4.212541 3.037850 2.098048 21 C 1.484085 3.485530 2.198922 2.890992 2.536293 22 H 2.156001 4.275828 2.473702 3.804965 3.318698 23 H 2.098048 3.929629 2.583638 3.529288 3.260013 16 17 18 19 20 16 H 0.000000 17 H 2.512066 0.000000 18 C 3.485530 2.198922 0.000000 19 H 4.275828 2.473702 1.123899 0.000000 20 H 3.929629 2.583638 1.128007 1.797425 0.000000 21 C 3.989384 3.515275 1.522263 2.179458 2.163990 22 H 4.893865 4.175840 2.179458 2.290597 2.891807 23 H 4.580934 4.212541 2.163990 2.891807 2.240382 21 22 23 21 C 0.000000 22 H 1.123899 0.000000 23 H 1.128007 1.797425 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1920911 0.8542664 0.6631836 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 467.6059137504 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000234 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 0.000054 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) = -0.686119188318E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=9.78D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-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=2.29D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=3.95D-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 -0.002672430 -0.003817589 -0.000164001 2 8 0.002762844 -0.000161704 0.000000000 3 6 -0.002672430 -0.003817589 0.000164001 4 6 -0.008533506 -0.008721410 0.000422361 5 6 -0.008533506 -0.008721410 -0.000422361 6 1 0.000016232 -0.000112689 -0.000030169 7 1 0.000016232 -0.000112689 0.000030169 8 8 0.000769995 0.000306020 -0.000371132 9 8 0.000769995 0.000306020 0.000371132 10 6 0.000010353 -0.000146146 -0.000512274 11 6 0.006551062 0.010148554 -0.002210645 12 1 -0.000264715 -0.000319223 0.000071457 13 1 0.000921397 0.001367754 -0.000283466 14 6 0.000010353 -0.000146146 0.000512274 15 6 0.006551062 0.010148554 0.002210645 16 1 -0.000264715 -0.000319223 -0.000071457 17 1 0.000921397 0.001367754 0.000283466 18 6 0.001771856 0.001905272 0.000051119 19 1 -0.000582320 0.000001654 -0.000066843 20 1 0.000630654 -0.000531345 -0.000028986 21 6 0.001771856 0.001905272 -0.000051119 22 1 -0.000582320 0.000001654 0.000066843 23 1 0.000630654 -0.000531345 0.000028986 ------------------------------------------------------------------- Cartesian Forces: Max 0.010148554 RMS 0.003126914 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 = 0.000000175 at pt 34 Maximum DWI gradient std dev = 0.004513848 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12217 # 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 -0.246679 -1.391560 1.138159 2 8 0 0.303947 -2.016524 0.000000 3 6 0 -0.246679 -1.391560 -1.138159 4 6 0 -1.207892 -0.345291 -0.679024 5 6 0 -1.207892 -0.345291 0.679024 6 1 0 -1.847190 0.193708 -1.378874 7 1 0 -1.847190 0.193708 1.378874 8 8 0 0.110472 -1.817029 -2.222319 9 8 0 0.110472 -1.817029 2.222319 10 6 0 -0.646909 2.361033 -0.721017 11 6 0 0.225652 1.577693 -1.392472 12 1 0 -1.449341 2.909495 -1.236068 13 1 0 0.130033 1.402759 -2.475895 14 6 0 -0.646909 2.361033 0.721017 15 6 0 0.225652 1.577693 1.392472 16 1 0 -1.449341 2.909495 1.236068 17 1 0 0.130033 1.402759 2.475895 18 6 0 1.457220 1.042321 0.761147 19 1 0 1.681902 0.009694 1.144263 20 1 0 2.303682 1.695662 1.120111 21 6 0 1.457220 1.042321 -0.761147 22 1 0 1.681902 0.009694 -1.144263 23 1 0 2.303682 1.695662 -1.120111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410381 0.000000 3 C 2.276318 1.410381 0.000000 4 C 2.306678 2.353667 1.493122 0.000000 5 C 1.493122 2.353667 2.306678 1.358048 0.000000 6 H 3.377894 3.378433 2.265536 1.090419 2.221298 7 H 2.265536 3.378433 3.377894 2.221298 1.090419 8 O 3.406082 2.239628 1.218188 2.507161 3.510254 9 O 1.218188 2.239628 3.406082 3.510254 2.507161 10 C 4.206979 4.537290 3.796860 2.764174 3.098227 11 C 3.929842 3.855322 3.017322 2.502384 3.169229 12 H 5.057907 5.372853 4.467108 3.310925 3.784112 13 H 4.583832 4.225139 3.120844 2.841561 3.846977 14 C 3.796860 4.537290 4.206979 3.098227 2.764174 15 C 3.017322 3.855322 3.929842 3.169229 2.502384 16 H 4.467108 5.372853 5.057907 3.784112 3.310925 17 H 3.120844 4.225139 4.583832 3.846977 2.841561 18 C 2.994859 3.356474 3.526246 3.332024 3.005833 19 H 2.383899 2.704378 3.300361 3.435302 2.948453 20 H 4.004448 4.362788 4.597289 4.442244 4.085487 21 C 3.526246 3.356474 2.994859 3.005833 3.332024 22 H 3.300361 2.704378 2.383899 2.948453 3.435302 23 H 4.597289 4.362788 4.004448 4.085487 4.442244 6 7 8 9 10 6 H 0.000000 7 H 2.757748 0.000000 8 O 2.930342 4.565533 0.000000 9 O 4.565533 2.930342 4.444638 0.000000 10 C 2.563348 3.247694 4.503747 5.166532 0.000000 11 C 2.492444 3.727258 3.496577 4.960254 1.351235 12 H 2.748486 3.791002 5.074025 6.060815 1.099994 13 H 2.564112 4.497828 3.229817 5.695667 2.145116 14 C 3.247694 2.563348 5.166532 4.503747 1.442033 15 C 3.727258 2.492444 4.960254 3.496577 2.416985 16 H 3.791002 2.748486 6.060815 5.074025 2.185152 17 H 4.497828 2.564112 5.695667 3.229817 3.426685 18 C 4.027277 3.467111 4.346341 3.482044 2.891914 19 H 4.342185 3.541666 4.140070 2.639794 3.798871 20 H 5.072528 4.421828 5.321748 4.285327 3.540968 21 C 3.467111 4.027277 3.482044 4.346341 2.483540 22 H 3.541666 4.342185 2.639794 4.140070 3.336359 23 H 4.421828 5.072528 4.285327 5.321748 3.050898 11 12 13 14 15 11 C 0.000000 12 H 2.145638 0.000000 13 H 1.101612 2.510348 0.000000 14 C 2.416985 2.185152 3.426685 0.000000 15 C 2.784944 3.389472 3.873501 1.351235 0.000000 16 H 3.389472 2.472136 4.306198 1.099994 2.145638 17 H 3.873501 4.306198 4.951789 2.145116 1.101612 18 C 2.538003 3.990402 3.517070 2.483540 1.483898 19 H 3.318781 4.886666 4.177855 3.336359 2.154274 20 H 3.262698 4.594579 4.212102 3.050898 2.099120 21 C 1.483898 3.487117 2.198113 2.891914 2.538003 22 H 2.154274 4.268719 2.474303 3.798871 3.318781 23 H 2.099120 3.946140 2.578506 3.540968 3.262698 16 17 18 19 20 16 H 0.000000 17 H 2.510348 0.000000 18 C 3.487117 2.198113 0.000000 19 H 4.268719 2.474303 1.124090 0.000000 20 H 3.946140 2.578506 1.127922 1.797132 0.000000 21 C 3.990402 3.517070 1.522295 2.178850 2.163906 22 H 4.886666 4.177855 2.178850 2.288525 2.890759 23 H 4.594579 4.212102 2.163906 2.890759 2.240223 21 22 23 21 C 0.000000 22 H 1.124090 0.000000 23 H 1.127922 1.797132 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1881396 0.8499273 0.6612711 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 467.1197194069 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000238 0.000170 0.000000 Rot= 1.000000 0.000000 0.000000 0.000053 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) = -0.706231710967E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.23D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002613927 -0.003660500 -0.000121408 2 8 0.002332331 -0.000159376 0.000000000 3 6 -0.002613927 -0.003660500 0.000121408 4 6 -0.007562760 -0.007885743 0.000303513 5 6 -0.007562760 -0.007885743 -0.000303513 6 1 -0.000071869 -0.000183705 -0.000014873 7 1 -0.000071869 -0.000183705 0.000014873 8 8 0.000693777 0.000137043 -0.000289012 9 8 0.000693777 0.000137043 0.000289012 10 6 -0.000036495 -0.000080091 -0.000365285 11 6 0.005897061 0.009115115 -0.001741887 12 1 -0.000205427 -0.000250105 0.000049097 13 1 0.000875561 0.001309816 -0.000229018 14 6 -0.000036495 -0.000080091 0.000365285 15 6 0.005897061 0.009115115 0.001741887 16 1 -0.000205427 -0.000250105 -0.000049097 17 1 0.000875561 0.001309816 0.000229018 18 6 0.001812640 0.002007016 0.000039246 19 1 -0.000520077 0.000035594 -0.000066870 20 1 0.000565349 -0.000464752 -0.000012852 21 6 0.001812640 0.002007016 -0.000039246 22 1 -0.000520077 0.000035594 0.000066870 23 1 0.000565349 -0.000464752 0.000012852 ------------------------------------------------------------------- Cartesian Forces: Max 0.009115115 RMS 0.002822680 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 = 0.000000146 at pt 15 Maximum DWI gradient std dev = 0.004198163 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.38749 # 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 -0.251027 -1.397591 1.137963 2 8 0 0.306661 -2.016783 0.000000 3 6 0 -0.251027 -1.397591 -1.137963 4 6 0 -1.220026 -0.358119 -0.678401 5 6 0 -1.220026 -0.358119 0.678401 6 1 0 -1.849660 0.190130 -1.379725 7 1 0 -1.849660 0.190130 1.379725 8 8 0 0.111311 -1.816987 -2.222673 9 8 0 0.111311 -1.816987 2.222673 10 6 0 -0.646986 2.360946 -0.721607 11 6 0 0.235177 1.592457 -1.395070 12 1 0 -1.453251 2.905093 -1.235325 13 1 0 0.147080 1.428314 -2.480862 14 6 0 -0.646986 2.360946 0.721607 15 6 0 0.235177 1.592457 1.395070 16 1 0 -1.453251 2.905093 1.235325 17 1 0 0.147080 1.428314 2.480862 18 6 0 1.460269 1.045808 0.761146 19 1 0 1.672206 0.009871 1.143173 20 1 0 2.315305 1.687601 1.120266 21 6 0 1.460269 1.045808 -0.761146 22 1 0 1.672206 0.009871 -1.143173 23 1 0 2.315305 1.687601 -1.120266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410452 0.000000 3 C 2.275926 1.410452 0.000000 4 C 2.306218 2.354181 1.493539 0.000000 5 C 1.493539 2.354181 2.306218 1.356803 0.000000 6 H 3.378645 3.379915 2.266040 1.090354 2.221014 7 H 2.266040 3.379915 3.378645 2.221014 1.090354 8 O 3.406032 2.240169 1.218104 2.507096 3.509557 9 O 1.218104 2.240169 3.406032 3.509557 2.507096 10 C 4.212053 4.538135 3.802202 2.779129 3.111545 11 C 3.948802 3.870135 3.040212 2.536923 3.197131 12 H 5.058748 5.371050 4.468547 3.318600 3.790157 13 H 4.608701 4.248392 3.153983 2.882566 3.878307 14 C 3.802202 4.538135 4.212053 3.111545 2.779129 15 C 3.040212 3.870135 3.948802 3.197131 2.536923 16 H 4.468547 5.371050 5.058748 3.790157 3.318600 17 H 3.153983 4.248392 4.608701 3.878307 2.882566 18 C 3.006780 3.360002 3.536290 3.350715 3.026853 19 H 2.383234 2.697940 3.298993 3.437813 2.952361 20 H 4.013077 4.360287 4.604788 4.463042 4.108379 21 C 3.536290 3.360002 3.006780 3.026853 3.350715 22 H 3.298993 2.697940 2.383234 2.952361 3.437813 23 H 4.604788 4.360287 4.013077 4.108379 4.463042 6 7 8 9 10 6 H 0.000000 7 H 2.759450 0.000000 8 O 2.929930 4.566312 0.000000 9 O 4.566312 2.929930 4.445346 0.000000 10 C 2.567486 3.251840 4.503702 5.167100 0.000000 11 C 2.512629 3.743335 3.510638 4.972697 1.349941 12 H 2.747547 3.790336 5.071563 6.058353 1.100029 13 H 2.594720 4.519314 3.255752 5.714587 2.143670 14 C 3.251840 2.567486 5.167100 4.503702 1.443215 15 C 3.743335 2.512629 4.972697 3.510638 2.418494 16 H 3.790336 2.747547 6.058353 5.071563 2.185347 17 H 4.519314 2.594720 5.714587 3.255752 3.428725 18 C 4.033751 3.474256 4.349536 3.485877 2.892865 19 H 4.336018 3.534401 4.135544 2.634222 3.792573 20 H 5.083239 4.433585 5.321181 4.284276 3.552614 21 C 3.474256 4.033751 3.485877 4.349536 2.484286 22 H 3.534401 4.336018 2.634222 4.135544 3.329252 23 H 4.433585 5.083239 4.284276 5.321181 3.063902 11 12 13 14 15 11 C 0.000000 12 H 2.144603 0.000000 13 H 1.101657 2.508645 0.000000 14 C 2.418494 2.185347 3.428725 0.000000 15 C 2.790140 3.390100 3.880406 1.349941 0.000000 16 H 3.390100 2.470649 4.307201 1.100029 2.144603 17 H 3.880406 4.307201 4.961724 2.143670 1.101657 18 C 2.539477 3.991420 3.518721 2.484286 1.483756 19 H 3.318479 4.879348 4.179907 3.329252 2.152459 20 H 3.265410 4.607940 4.211479 3.063902 2.100357 21 C 1.483756 3.488608 2.197316 2.892865 2.539477 22 H 2.152459 4.261371 2.475359 3.792573 3.318479 23 H 2.100357 3.962013 2.572869 3.552614 3.265410 16 17 18 19 20 16 H 0.000000 17 H 2.508645 0.000000 18 C 3.488608 2.197316 0.000000 19 H 4.261371 2.475359 1.124289 0.000000 20 H 3.962013 2.572869 1.127809 1.796908 0.000000 21 C 3.991420 3.518721 1.522293 2.178190 2.163955 22 H 4.879348 4.179907 2.178190 2.286345 2.889898 23 H 4.607940 4.211479 2.163955 2.889898 2.240533 21 22 23 21 C 0.000000 22 H 1.124289 0.000000 23 H 1.127809 1.796908 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1842567 0.8454302 0.6592972 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 466.6232030784 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000239 0.000195 0.000000 Rot= 1.000000 0.000000 0.000000 0.000050 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) = -0.724447971563E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=9.56D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.78D-07 Max=7.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.43D-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 -0.002465016 -0.003435492 -0.000084187 2 8 0.001885432 -0.000212774 0.000000000 3 6 -0.002465016 -0.003435492 0.000084187 4 6 -0.006712488 -0.007145536 0.000223035 5 6 -0.006712488 -0.007145536 -0.000223035 6 1 -0.000134260 -0.000231347 -0.000004172 7 1 -0.000134260 -0.000231347 0.000004172 8 8 0.000594708 -0.000040043 -0.000212825 9 8 0.000594708 -0.000040043 0.000212825 10 6 -0.000042580 -0.000024297 -0.000267214 11 6 0.005305584 0.008200349 -0.001367894 12 1 -0.000160482 -0.000198202 0.000033374 13 1 0.000814789 0.001226086 -0.000176525 14 6 -0.000042580 -0.000024297 0.000267214 15 6 0.005305584 0.008200349 0.001367894 16 1 -0.000160482 -0.000198202 -0.000033374 17 1 0.000814789 0.001226086 0.000176525 18 6 0.001810675 0.002082461 0.000030376 19 1 -0.000455208 0.000066821 -0.000063100 20 1 0.000501561 -0.000394414 -0.000003622 21 6 0.001810675 0.002082461 -0.000030376 22 1 -0.000455208 0.000066821 0.000063100 23 1 0.000501561 -0.000394414 0.000003622 ------------------------------------------------------------------- Cartesian Forces: Max 0.008200349 RMS 0.002549040 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 = 0.000000279 at pt 68 Maximum DWI gradient std dev = 0.004185145 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65283 # 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 -0.255501 -1.403794 1.137805 2 8 0 0.309042 -2.017174 0.000000 3 6 0 -0.255501 -1.403794 -1.137805 4 6 0 -1.231951 -0.370966 -0.677883 5 6 0 -1.231951 -0.370966 0.677883 6 1 0 -1.853400 0.185139 -1.380263 7 1 0 -1.853400 0.185139 1.380263 8 8 0 0.112091 -1.817189 -2.222966 9 8 0 0.112091 -1.817189 2.222966 10 6 0 -0.647073 2.360966 -0.722080 11 6 0 0.244658 1.607129 -1.397314 12 1 0 -1.456655 2.901203 -1.234769 13 1 0 0.164461 1.454492 -2.485442 14 6 0 -0.647073 2.360966 0.722080 15 6 0 0.244658 1.607129 1.397314 16 1 0 -1.456655 2.901203 1.234769 17 1 0 0.164461 1.454492 2.485442 18 6 0 1.463608 1.049788 0.761133 19 1 0 1.662913 0.010730 1.142078 20 1 0 2.326747 1.680224 1.120572 21 6 0 1.463608 1.049788 -0.761133 22 1 0 1.662913 0.010730 -1.142078 23 1 0 2.326747 1.680224 -1.120572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410512 0.000000 3 C 2.275609 1.410512 0.000000 4 C 2.305842 2.354609 1.493893 0.000000 5 C 1.493893 2.354609 2.305842 1.355766 0.000000 6 H 3.379150 3.381044 2.266445 1.090316 2.220679 7 H 2.266445 3.381044 3.379150 2.220679 1.090316 8 O 3.405995 2.240616 1.218029 2.507048 3.508979 9 O 1.218029 2.240616 3.405995 3.508979 2.507048 10 C 4.217335 4.539126 3.807831 2.794189 3.124969 11 C 3.967700 3.884868 3.063195 2.571151 3.224853 12 H 5.060126 5.369616 4.470478 3.326817 3.796818 13 H 4.634013 4.272093 3.187834 2.923958 3.910101 14 C 3.807831 4.539126 4.217335 3.124969 2.794189 15 C 3.063195 3.884868 3.967700 3.224853 2.571151 16 H 4.470478 5.369616 5.060126 3.796818 3.326817 17 H 3.187834 4.272093 4.634013 3.910101 2.923958 18 C 3.019483 3.364312 3.547021 3.369769 3.048198 19 H 2.383528 2.692527 3.298341 3.440666 2.956587 20 H 4.022371 4.358620 4.612964 4.483989 4.131306 21 C 3.547021 3.364312 3.019483 3.048198 3.369769 22 H 3.298341 2.692527 2.383528 2.956587 3.440666 23 H 4.612964 4.358620 4.022371 4.131306 4.483989 6 7 8 9 10 6 H 0.000000 7 H 2.760526 0.000000 8 O 2.929611 4.566807 0.000000 9 O 4.566807 2.929611 4.445932 0.000000 10 C 2.573452 3.257191 4.503995 5.167843 0.000000 11 C 2.534599 3.760165 3.524944 4.984973 1.348850 12 H 2.748742 3.791148 5.069588 6.056412 1.100059 13 H 2.627630 4.541662 3.282610 5.733737 2.142366 14 C 3.257191 2.573452 5.167843 4.503995 1.444160 15 C 3.760165 2.534599 4.984973 3.524944 2.419770 16 H 3.791148 2.748742 6.056412 5.069588 2.185529 17 H 4.541662 2.627630 5.733737 3.282610 3.430522 18 C 4.041748 3.483314 4.353274 3.490431 2.893800 19 H 4.330944 3.528683 4.131568 2.629573 3.786123 20 H 5.095398 4.447060 5.321264 4.283909 3.564040 21 C 3.483314 4.041748 3.490431 4.353274 2.485093 22 H 3.528683 4.330944 2.629573 4.131568 3.322054 23 H 4.447060 5.095398 4.283909 5.321264 3.076656 11 12 13 14 15 11 C 0.000000 12 H 2.143716 0.000000 13 H 1.101704 2.507025 0.000000 14 C 2.419770 2.185529 3.430522 0.000000 15 C 2.794628 3.390716 3.886582 1.348850 0.000000 16 H 3.390716 2.469538 4.308244 1.100059 2.143716 17 H 3.886582 4.308244 4.970884 2.142366 1.101704 18 C 2.540740 3.992405 3.520200 2.485093 1.483642 19 H 3.317898 4.871954 4.181949 3.322054 2.150600 20 H 3.268055 4.620882 4.210673 3.076656 2.101671 21 C 1.483642 3.489986 2.196545 2.893800 2.540740 22 H 2.150600 4.253837 2.476778 3.786123 3.317898 23 H 2.101671 3.977180 2.566964 3.564040 3.268055 16 17 18 19 20 16 H 0.000000 17 H 2.507025 0.000000 18 C 3.489986 2.196545 0.000000 19 H 4.253837 2.476778 1.124492 0.000000 20 H 3.977180 2.566964 1.127677 1.796761 0.000000 21 C 3.992405 3.520200 1.522265 2.177515 2.164087 22 H 4.871954 4.181949 2.177515 2.284155 2.889199 23 H 4.620882 4.210673 2.164087 2.889199 2.241144 21 22 23 21 C 0.000000 22 H 1.124492 0.000000 23 H 1.127677 1.796761 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1804530 0.8407786 0.6572551 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 466.1171242459 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000236 0.000216 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 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) = -0.740945544929E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=9.48D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.58D-07 Max=7.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.08D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.21D-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 -0.002270607 -0.003180129 -0.000054816 2 8 0.001461368 -0.000302904 0.000000000 3 6 -0.002270607 -0.003180129 0.000054816 4 6 -0.005978138 -0.006496164 0.000166583 5 6 -0.005978138 -0.006496164 -0.000166583 6 1 -0.000179187 -0.000263819 0.000002686 7 1 -0.000179187 -0.000263819 -0.000002686 8 8 0.000486216 -0.000211081 -0.000146220 9 8 0.000486216 -0.000211081 0.000146220 10 6 -0.000018807 0.000027363 -0.000201305 11 6 0.004776292 0.007396385 -0.001076180 12 1 -0.000126919 -0.000160347 0.000023005 13 1 0.000747074 0.001130353 -0.000130340 14 6 -0.000018807 0.000027363 0.000201305 15 6 0.004776292 0.007396385 0.001076180 16 1 -0.000126919 -0.000160347 -0.000023005 17 1 0.000747074 0.001130353 0.000130340 18 6 0.001782732 0.002140826 0.000024807 19 1 -0.000392577 0.000093957 -0.000057638 20 1 0.000443237 -0.000325891 0.000001131 21 6 0.001782732 0.002140826 -0.000024807 22 1 -0.000392577 0.000093957 0.000057638 23 1 0.000443237 -0.000325891 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.007396385 RMS 0.002306895 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004334286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.91816 # 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 -0.260013 -1.410094 1.137681 2 8 0 0.311041 -2.017760 0.000000 3 6 0 -0.260013 -1.410094 -1.137681 4 6 0 -1.243697 -0.383858 -0.677445 5 6 0 -1.243697 -0.383858 0.677445 6 1 0 -1.858330 0.178833 -1.380549 7 1 0 -1.858330 0.178833 1.380549 8 8 0 0.112781 -1.817665 -2.223195 9 8 0 0.112781 -1.817665 2.223195 10 6 0 -0.647114 2.361109 -0.722463 11 6 0 0.254088 1.621727 -1.399255 12 1 0 -1.459657 2.897701 -1.234347 13 1 0 0.181942 1.480940 -2.489588 14 6 0 -0.647114 2.361109 0.722463 15 6 0 0.254088 1.621727 1.399255 16 1 0 -1.459657 2.897701 1.234347 17 1 0 0.181942 1.480940 2.489588 18 6 0 1.467218 1.054286 0.761111 19 1 0 1.654133 0.012323 1.141004 20 1 0 2.337961 1.673674 1.120969 21 6 0 1.467218 1.054286 -0.761111 22 1 0 1.654133 0.012323 -1.141004 23 1 0 2.337961 1.673674 -1.120969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410559 0.000000 3 C 2.275361 1.410559 0.000000 4 C 2.305532 2.354947 1.494193 0.000000 5 C 1.494193 2.354947 2.305532 1.354889 0.000000 6 H 3.379467 3.381880 2.266781 1.090299 2.220301 7 H 2.266781 3.381880 3.379467 2.220301 1.090299 8 O 3.405961 2.240968 1.217961 2.507026 3.508496 9 O 1.217961 2.240968 3.405961 3.508496 2.507026 10 C 4.222790 4.540320 3.813689 2.809409 3.138550 11 C 3.986512 3.899618 3.086205 2.605137 3.252447 12 H 5.061893 5.368495 4.472761 3.335477 3.803974 13 H 4.659450 4.295999 3.221964 2.965431 3.942082 14 C 3.813689 4.540320 4.222790 3.138550 2.809409 15 C 3.086205 3.899618 3.986512 3.252447 2.605137 16 H 4.472761 5.368495 5.061893 3.803974 3.335477 17 H 3.221964 4.295999 4.659450 3.942082 2.965431 18 C 3.032870 3.369496 3.558358 3.389213 3.069905 19 H 2.384793 2.688313 3.298429 3.444000 2.961295 20 H 4.032292 4.357942 4.621753 4.505109 4.154326 21 C 3.558358 3.369496 3.032870 3.069905 3.389213 22 H 3.298429 2.688313 2.384793 2.961295 3.444000 23 H 4.621753 4.357942 4.032292 4.154326 4.505109 6 7 8 9 10 6 H 0.000000 7 H 2.761099 0.000000 8 O 2.929392 4.567084 0.000000 9 O 4.567084 2.929392 4.446389 0.000000 10 C 2.581172 3.263745 4.504641 5.168800 0.000000 11 C 2.558242 3.777773 3.539528 4.997152 1.347924 12 H 2.751828 3.793265 5.068043 6.054902 1.100083 13 H 2.662360 4.564664 3.310067 5.752903 2.141206 14 C 3.263745 2.581172 5.168800 4.504641 1.444926 15 C 3.777773 2.558242 4.997152 3.539528 2.420855 16 H 3.793265 2.751828 6.054902 5.068043 2.185695 17 H 4.564664 2.662360 5.752903 3.310067 3.432099 18 C 4.051222 3.494194 4.357601 3.495754 2.894681 19 H 4.327050 3.524558 4.128251 2.625978 3.779556 20 H 5.108915 4.462151 5.322059 4.284364 3.575120 21 C 3.494194 4.051222 3.495754 4.357601 2.485896 22 H 3.524558 4.327050 2.625978 4.128251 3.314771 23 H 4.462151 5.108915 4.284364 5.322059 3.089021 11 12 13 14 15 11 C 0.000000 12 H 2.142949 0.000000 13 H 1.101749 2.505532 0.000000 14 C 2.420855 2.185695 3.432099 0.000000 15 C 2.798510 3.391297 3.892059 1.347924 0.000000 16 H 3.391297 2.468693 4.309263 1.100083 2.142949 17 H 3.892059 4.309263 4.979175 2.141206 1.101749 18 C 2.541821 3.993323 3.521507 2.485896 1.483543 19 H 3.317110 4.864503 4.183943 3.314771 2.148720 20 H 3.270589 4.633320 4.209713 3.089021 2.103014 21 C 1.483543 3.491236 2.195813 2.894681 2.541821 22 H 2.148720 4.246152 2.478479 3.779556 3.317110 23 H 2.103014 3.991616 2.560992 3.575120 3.270589 16 17 18 19 20 16 H 0.000000 17 H 2.505532 0.000000 18 C 3.491236 2.195813 0.000000 19 H 4.246152 2.478479 1.124697 0.000000 20 H 3.991616 2.560992 1.127534 1.796694 0.000000 21 C 3.993323 3.521507 1.522222 2.176848 2.164269 22 H 4.864503 4.183943 2.176848 2.282008 2.888638 23 H 4.633320 4.209713 2.164269 2.888638 2.241938 21 22 23 21 C 0.000000 22 H 1.124697 0.000000 23 H 1.127534 1.796694 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1767331 0.8359755 0.6551381 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 465.6016949439 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000230 0.000234 0.000000 Rot= 1.000000 0.000000 0.000000 0.000038 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) = -0.755910562012E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=9.41D-05 Max=8.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.01D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=3.00D-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 -0.002063436 -0.002921628 -0.000033441 2 8 0.001084242 -0.000409818 0.000000000 3 6 -0.002063436 -0.002921628 0.000033441 4 6 -0.005346674 -0.005927895 0.000125833 5 6 -0.005346674 -0.005927895 -0.000125833 6 1 -0.000212076 -0.000286364 0.000006518 7 1 -0.000212076 -0.000286364 -0.000006518 8 8 0.000378049 -0.000365699 -0.000090681 9 8 0.000378049 -0.000365699 0.000090681 10 6 0.000024211 0.000078065 -0.000156325 11 6 0.004303905 0.006689370 -0.000849795 12 1 -0.000101576 -0.000132664 0.000016460 13 1 0.000678008 0.001031855 -0.000091985 14 6 0.000024211 0.000078065 0.000156325 15 6 0.004303905 0.006689370 0.000849795 16 1 -0.000101576 -0.000132664 -0.000016460 17 1 0.000678008 0.001031855 0.000091985 18 6 0.001740429 0.002185716 0.000021712 19 1 -0.000334730 0.000116470 -0.000051893 20 1 0.000391768 -0.000262318 0.000003447 21 6 0.001740429 0.002185716 -0.000021712 22 1 -0.000334730 0.000116470 0.000051893 23 1 0.000391768 -0.000262318 -0.000003447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689370 RMS 0.002094605 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004538022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 3.18350 # 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 -0.264504 -1.416447 1.137586 2 8 0 0.312643 -2.018589 0.000000 3 6 0 -0.264504 -1.416447 -1.137586 4 6 0 -1.255285 -0.396809 -0.677071 5 6 0 -1.255285 -0.396809 0.677071 6 1 0 -1.864402 0.171273 -1.380639 7 1 0 -1.864402 0.171273 1.380639 8 8 0 0.113359 -1.818434 -2.223359 9 8 0 0.113359 -1.818434 2.223359 10 6 0 -0.647063 2.361391 -0.722778 11 6 0 0.263452 1.636247 -1.400937 12 1 0 -1.462332 2.894495 -1.234013 13 1 0 0.199331 1.507382 -2.493284 14 6 0 -0.647063 2.361391 0.722778 15 6 0 0.263452 1.636247 1.400937 16 1 0 -1.462332 2.894495 1.234013 17 1 0 0.199331 1.507382 2.493284 18 6 0 1.471086 1.059321 0.761086 19 1 0 1.645947 0.014677 1.139961 20 1 0 2.348923 1.668049 1.121422 21 6 0 1.471086 1.059321 -0.761086 22 1 0 1.645947 0.014677 -1.139961 23 1 0 2.348923 1.668049 -1.121422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410594 0.000000 3 C 2.275171 1.410594 0.000000 4 C 2.305273 2.355205 1.494450 0.000000 5 C 1.494450 2.355205 2.305273 1.354142 0.000000 6 H 3.379642 3.382481 2.267069 1.090297 2.219890 7 H 2.267069 3.382481 3.379642 2.219890 1.090297 8 O 3.405925 2.241228 1.217899 2.507032 3.508090 9 O 1.217899 2.241228 3.405925 3.508090 2.507032 10 C 4.228400 4.541769 3.819748 2.824835 3.152330 11 C 4.005218 3.914443 3.109185 2.638912 3.279938 12 H 5.063940 5.367655 4.475300 3.344509 3.811535 13 H 4.684777 4.319928 3.256046 3.006740 3.974041 14 C 3.819748 4.541769 4.228400 3.152330 2.824835 15 C 3.109185 3.914443 4.005218 3.279938 2.638912 16 H 4.475300 5.367655 5.063940 3.811535 3.344509 17 H 3.256046 4.319928 4.684777 3.974041 3.006740 18 C 3.046875 3.375614 3.570245 3.409063 3.092001 19 H 2.387037 2.685402 3.299266 3.447909 2.966603 20 H 4.042818 4.358362 4.631116 4.526426 4.177488 21 C 3.570245 3.375614 3.046875 3.092001 3.409063 22 H 3.299266 2.685402 2.387037 2.966603 3.447909 23 H 4.631116 4.358362 4.042818 4.177488 4.526426 6 7 8 9 10 6 H 0.000000 7 H 2.761278 0.000000 8 O 2.929274 4.567195 0.000000 9 O 4.567195 2.929274 4.446719 0.000000 10 C 2.590620 3.271528 4.505655 5.170001 0.000000 11 C 2.583471 3.796192 3.554395 5.009278 1.347134 12 H 2.756647 3.796578 5.066884 6.053753 1.100102 13 H 2.698548 4.588187 3.337859 5.771929 2.140189 14 C 3.271528 2.590620 5.170001 4.505655 1.445556 15 C 3.796192 2.583471 5.009278 3.554395 2.421784 16 H 3.796578 2.756647 6.053753 5.066884 2.185839 17 H 4.588187 2.698548 5.771929 3.337859 3.433478 18 C 4.062154 3.506843 4.362546 3.501876 2.895478 19 H 4.324407 3.522073 4.125657 2.623523 3.772899 20 H 5.123744 4.478799 5.323615 4.285741 3.585768 21 C 3.506843 4.062154 3.501876 4.362546 2.486646 22 H 3.522073 4.324407 2.623523 4.125657 3.307417 23 H 4.478799 5.123744 4.285741 5.323615 3.100899 11 12 13 14 15 11 C 0.000000 12 H 2.142284 0.000000 13 H 1.101790 2.504191 0.000000 14 C 2.421784 2.185839 3.433478 0.000000 15 C 2.801873 3.391825 3.896880 1.347134 0.000000 16 H 3.391825 2.468026 4.310215 1.100102 2.142284 17 H 3.896880 4.310215 4.986568 2.140189 1.101790 18 C 2.542748 3.994149 3.522647 2.486646 1.483452 19 H 3.316164 4.857006 4.185850 3.307417 2.146833 20 H 3.272995 4.645203 4.208641 3.100899 2.104360 21 C 1.483452 3.492343 2.195137 2.895478 2.542748 22 H 2.146833 4.238348 2.480393 3.772899 3.316164 23 H 2.104360 4.005310 2.555105 3.585768 3.272995 16 17 18 19 20 16 H 0.000000 17 H 2.504191 0.000000 18 C 3.492343 2.195137 0.000000 19 H 4.238348 2.480393 1.124902 0.000000 20 H 4.005310 2.555105 1.127382 1.796708 0.000000 21 C 3.994149 3.522647 1.522173 2.176199 2.164483 22 H 4.857006 4.185850 2.176199 2.279923 2.888195 23 H 4.645203 4.208641 2.164483 2.888195 2.242845 21 22 23 21 C 0.000000 22 H 1.124902 0.000000 23 H 1.127382 1.796708 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1730994 0.8310255 0.6529414 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 465.0770205486 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000220 0.000248 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 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) = -0.769522943994E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.94D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.83D-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 -0.001863548 -0.002676711 -0.000018899 2 8 0.000765527 -0.000516656 0.000000000 3 6 -0.001863548 -0.002676711 0.000018899 4 6 -0.004803722 -0.005430425 0.000095788 5 6 -0.004803722 -0.005430425 -0.000095788 6 1 -0.000236050 -0.000302055 0.000008137 7 1 -0.000236050 -0.000302055 -0.000008137 8 8 0.000276413 -0.000497630 -0.000046364 9 8 0.000276413 -0.000497630 0.000046364 10 6 0.000077595 0.000129522 -0.000124936 11 6 0.003882088 0.006065019 -0.000672859 12 1 -0.000081853 -0.000111739 0.000012406 13 1 0.000611065 0.000936077 -0.000061325 14 6 0.000077595 0.000129522 0.000124936 15 6 0.003882088 0.006065019 0.000672859 16 1 -0.000081853 -0.000111739 -0.000012406 17 1 0.000611065 0.000936077 0.000061325 18 6 0.001690733 0.002217093 0.000020015 19 1 -0.000282631 0.000134334 -0.000046546 20 1 0.000347146 -0.000205157 0.000004611 21 6 0.001690733 0.002217093 -0.000020015 22 1 -0.000282631 0.000134334 0.000046546 23 1 0.000347146 -0.000205157 -0.000004611 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065019 RMS 0.001909308 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 = 0.000000310 at pt 68 Maximum DWI gradient std dev = 0.004732235 at pt 71 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.44883 # 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 -0.268942 -1.422823 1.137513 2 8 0 0.313856 -2.019685 0.000000 3 6 0 -0.268942 -1.422823 -1.137513 4 6 0 -1.266730 -0.409827 -0.676750 5 6 0 -1.266730 -0.409827 0.676750 6 1 0 -1.871566 0.162504 -1.380581 7 1 0 -1.871566 0.162504 1.380581 8 8 0 0.113810 -1.819497 -2.223464 9 8 0 0.113810 -1.819497 2.223464 10 6 0 -0.646879 2.361839 -0.723039 11 6 0 0.272726 1.650674 -1.402393 12 1 0 -1.464722 2.891536 -1.233737 13 1 0 0.216475 1.533602 -2.496535 14 6 0 -0.646879 2.361839 0.723039 15 6 0 0.272726 1.650674 1.402393 16 1 0 -1.464722 2.891536 1.233737 17 1 0 0.216475 1.533602 2.496535 18 6 0 1.475198 1.064899 0.761062 19 1 0 1.638411 0.017792 1.138950 20 1 0 2.359621 1.663411 1.121912 21 6 0 1.475198 1.064899 -0.761062 22 1 0 1.638411 0.017792 -1.138950 23 1 0 2.359621 1.663411 -1.121912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410615 0.000000 3 C 2.275026 1.410615 0.000000 4 C 2.305058 2.355395 1.494672 0.000000 5 C 1.494672 2.355395 2.305058 1.353501 0.000000 6 H 3.379714 3.382902 2.267322 1.090306 2.219460 7 H 2.267322 3.382902 3.379714 2.219460 1.090306 8 O 3.405880 2.241403 1.217842 2.507067 3.507749 9 O 1.217842 2.241403 3.405880 3.507749 2.507067 10 C 4.234166 4.543518 3.826002 2.840509 3.166348 11 C 4.023793 3.929368 3.132084 2.672480 3.307329 12 H 5.066203 5.367079 4.478040 3.353868 3.819445 13 H 4.709818 4.343733 3.289836 3.047693 4.005815 14 C 3.826002 4.543518 4.234166 3.166348 2.840509 15 C 3.132084 3.929368 4.023793 3.307329 2.672480 16 H 4.478040 5.367079 5.066203 3.819445 3.353868 17 H 3.289836 4.343733 4.709818 4.005815 3.047693 18 C 3.061454 3.382689 3.582649 3.429328 3.114497 19 H 2.390266 2.683834 3.300856 3.452458 2.972596 20 H 4.053940 4.359935 4.641033 4.547958 4.200822 21 C 3.582649 3.382689 3.061454 3.114497 3.429328 22 H 3.300856 2.683834 2.390266 2.972596 3.452458 23 H 4.641033 4.359935 4.053940 4.200822 4.547958 6 7 8 9 10 6 H 0.000000 7 H 2.761163 0.000000 8 O 2.929249 4.567187 0.000000 9 O 4.567187 2.929249 4.446928 0.000000 10 C 2.601787 3.280572 4.507050 5.171470 0.000000 11 C 2.610195 3.815441 3.569524 5.021373 1.346459 12 H 2.763096 3.801026 5.066079 6.052920 1.100117 13 H 2.735906 4.612143 3.365767 5.790700 2.139310 14 C 3.280572 2.601787 5.171470 4.507050 1.446078 15 C 3.815441 2.610195 5.021373 3.569524 2.422579 16 H 3.801026 2.763096 6.052920 5.066079 2.185959 17 H 4.612143 2.735906 5.790700 3.365767 3.434678 18 C 4.074529 3.521215 4.368125 3.508809 2.896174 19 H 4.323068 3.521259 4.123817 2.622253 3.766180 20 H 5.139858 4.496952 5.325961 4.288092 3.595927 21 C 3.521215 4.074529 3.508809 4.368125 2.487311 22 H 3.521259 4.323068 2.622253 4.123817 3.300013 23 H 4.496952 5.139858 4.288092 5.325961 3.112225 11 12 13 14 15 11 C 0.000000 12 H 2.141707 0.000000 13 H 1.101824 2.503011 0.000000 14 C 2.422579 2.185959 3.434678 0.000000 15 C 2.804785 3.392292 3.901090 1.346459 0.000000 16 H 3.392292 2.467474 4.311071 1.100117 2.141707 17 H 3.901090 4.311071 4.993070 2.139310 1.101824 18 C 2.543542 3.994866 3.523635 2.487311 1.483367 19 H 3.315090 4.849482 4.187640 3.300013 2.144947 20 H 3.275272 4.656498 4.207503 3.112225 2.105697 21 C 1.483367 3.493302 2.194524 2.896174 2.543542 22 H 2.144947 4.230463 2.482462 3.766180 3.315090 23 H 2.105697 4.018257 2.549414 3.595927 3.275272 16 17 18 19 20 16 H 0.000000 17 H 2.503011 0.000000 18 C 3.493302 2.194524 0.000000 19 H 4.230463 2.482462 1.125109 0.000000 20 H 4.018257 2.549414 1.127224 1.796802 0.000000 21 C 3.994866 3.523635 1.522123 2.175572 2.164720 22 H 4.849482 4.187640 2.175572 2.277900 2.887854 23 H 4.656498 4.207503 2.164720 2.887854 2.243824 21 22 23 21 C 0.000000 22 H 1.125109 0.000000 23 H 1.127224 1.796802 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1695531 0.8259362 0.6506621 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 464.5433327897 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000209 0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 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) = -0.781947497248E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-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=9.32D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.88D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.68D-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 -0.001680858 -0.002453423 -0.000009619 2 8 0.000507601 -0.000611358 0.000000000 3 6 -0.001680858 -0.002453423 0.000009619 4 6 -0.004336063 -0.004994334 0.000073237 5 6 -0.004336063 -0.004994334 -0.000073237 6 1 -0.000252874 -0.000312698 0.000008289 7 1 -0.000252874 -0.000312698 -0.000008289 8 8 0.000184724 -0.000604200 -0.000012585 9 8 0.000184724 -0.000604200 0.000012585 10 6 0.000134837 0.000182723 -0.000102345 11 6 0.003504759 0.005510475 -0.000532710 12 1 -0.000065880 -0.000095012 0.000009864 13 1 0.000548094 0.000845827 -0.000037489 14 6 0.000134837 0.000182723 0.000102345 15 6 0.003504759 0.005510475 0.000532710 16 1 -0.000065880 -0.000095012 -0.000009864 17 1 0.000548094 0.000845827 0.000037489 18 6 0.001637080 0.002233329 0.000018884 19 1 -0.000236355 0.000147811 -0.000041802 20 1 0.000308735 -0.000154820 0.000005300 21 6 0.001637080 0.002233329 -0.000018884 22 1 -0.000236355 0.000147811 0.000041802 23 1 0.000308735 -0.000154820 -0.000005300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510475 RMS 0.001747576 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 = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004882002 at pt 71 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.71417 # 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 -0.273312 -1.429211 1.137457 2 8 0 0.314712 -2.021054 0.000000 3 6 0 -0.273312 -1.429211 -1.137457 4 6 0 -1.278045 -0.422916 -0.676474 5 6 0 -1.278045 -0.422916 0.676474 6 1 0 -1.879770 0.152572 -1.380421 7 1 0 -1.879770 0.152572 1.380421 8 8 0 0.114125 -1.820848 -2.223516 9 8 0 0.114125 -1.820848 2.223516 10 6 0 -0.646531 2.362481 -0.723256 11 6 0 0.281887 1.664985 -1.403648 12 1 0 -1.466848 2.888806 -1.233499 13 1 0 0.233251 1.559429 -2.499354 14 6 0 -0.646531 2.362481 0.723256 15 6 0 0.281887 1.664985 1.403648 16 1 0 -1.466848 2.888806 1.233499 17 1 0 0.233251 1.559429 2.499354 18 6 0 1.479543 1.071009 0.761038 19 1 0 1.631563 0.021652 1.137966 20 1 0 2.370047 1.659793 1.122429 21 6 0 1.479543 1.071009 -0.761038 22 1 0 1.631563 0.021652 -1.137966 23 1 0 2.370047 1.659793 -1.122429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410624 0.000000 3 C 2.274915 1.410624 0.000000 4 C 2.304878 2.355533 1.494865 0.000000 5 C 1.494865 2.355533 2.304878 1.352948 0.000000 6 H 3.379712 3.383188 2.267548 1.090322 2.219027 7 H 2.267548 3.383188 3.379712 2.219027 1.090322 8 O 3.405823 2.241504 1.217789 2.507127 3.507462 9 O 1.217789 2.241504 3.405823 3.507462 2.507127 10 C 4.240103 4.545598 3.832464 2.856472 3.180643 11 C 4.042216 3.944387 3.154861 2.705827 3.334611 12 H 5.068651 5.366767 4.480961 3.363543 3.827681 13 H 4.734445 4.367295 3.323152 3.088138 4.037275 14 C 3.832464 4.545598 4.240103 3.180643 2.856472 15 C 3.154861 3.944387 4.042216 3.334611 2.705827 16 H 4.480961 5.366767 5.068651 3.827681 3.363543 17 H 3.323152 4.367295 4.734445 4.037275 3.088138 18 C 3.076572 3.390703 3.595537 3.450007 3.137396 19 H 2.394484 2.683600 3.303196 3.457695 2.979335 20 H 4.065651 4.362669 4.651492 4.569716 4.224349 21 C 3.595537 3.390703 3.076572 3.137396 3.450007 22 H 3.303196 2.683600 2.394484 2.979335 3.457695 23 H 4.651492 4.362669 4.065651 4.224349 4.569716 6 7 8 9 10 6 H 0.000000 7 H 2.760843 0.000000 8 O 2.929302 4.567096 0.000000 9 O 4.567096 2.929302 4.447032 0.000000 10 C 2.614659 3.290902 4.508838 5.173230 0.000000 11 C 2.638312 3.835518 3.584879 5.033438 1.345881 12 H 2.771112 3.806581 5.065614 6.052377 1.100129 13 H 2.774187 4.636460 3.393604 5.809128 2.138559 14 C 3.290902 2.614659 5.173230 4.508838 1.446513 15 C 3.835518 2.638312 5.033438 3.584879 2.423259 16 H 3.806581 2.771112 6.052377 5.065614 2.186053 17 H 4.636460 2.774187 5.809128 3.393604 3.435714 18 C 4.088320 3.537251 4.374331 3.516539 2.896761 19 H 4.323063 3.522128 4.122740 2.622183 3.759435 20 H 5.157220 4.516549 5.329108 4.291438 3.605561 21 C 3.537251 4.088320 3.516539 4.374331 2.487874 22 H 3.522128 4.323063 2.622183 4.122740 3.292595 23 H 4.516549 5.157220 4.291438 5.329108 3.122956 11 12 13 14 15 11 C 0.000000 12 H 2.141206 0.000000 13 H 1.101853 2.501993 0.000000 14 C 2.423259 2.186053 3.435714 0.000000 15 C 2.807297 3.392692 3.904733 1.345881 0.000000 16 H 3.392692 2.466998 4.311818 1.100129 2.141206 17 H 3.904733 4.311818 4.998709 2.138559 1.101853 18 C 2.544220 3.995470 3.524480 2.487874 1.483285 19 H 3.313906 4.841959 4.189288 3.292595 2.143072 20 H 3.277423 4.667186 4.206338 3.122956 2.107017 21 C 1.483285 3.494112 2.193978 2.896761 2.544220 22 H 2.143072 4.222541 2.484636 3.759435 3.313906 23 H 2.107017 4.030455 2.543991 3.605561 3.277423 16 17 18 19 20 16 H 0.000000 17 H 2.501993 0.000000 18 C 3.494112 2.193978 0.000000 19 H 4.222541 2.484636 1.125316 0.000000 20 H 4.030455 2.543991 1.127061 1.796972 0.000000 21 C 3.995470 3.524480 1.522077 2.174967 2.164974 22 H 4.841959 4.189288 2.174967 2.275932 2.887603 23 H 4.667186 4.206338 2.164974 2.887603 2.244858 21 22 23 21 C 0.000000 22 H 1.125316 0.000000 23 H 1.127061 1.796972 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1660946 0.8207180 0.6482997 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 464.0010651985 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000197 0.000268 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 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) = -0.793329229103E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=9.28D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.82D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001518460 -0.002253842 -0.000004089 2 8 0.000307136 -0.000686619 0.000000000 3 6 -0.001518460 -0.002253842 0.000004089 4 6 -0.003932196 -0.004611282 0.000056065 5 6 -0.003932196 -0.004611282 -0.000056065 6 1 -0.000263690 -0.000319422 0.000007595 7 1 -0.000263690 -0.000319422 -0.000007595 8 8 0.000104471 -0.000685416 0.000011886 9 8 0.000104471 -0.000685416 -0.000011886 10 6 0.000191798 0.000238199 -0.000085452 11 6 0.003166286 0.005014678 -0.000420161 12 1 -0.000052414 -0.000080730 0.000008191 13 1 0.000489883 0.000762229 -0.000019393 14 6 0.000191798 0.000238199 0.000085452 15 6 0.003166286 0.005014678 0.000420161 16 1 -0.000052414 -0.000080730 -0.000008191 17 1 0.000489883 0.000762229 0.000019393 18 6 0.001580665 0.002232802 0.000017816 19 1 -0.000195560 0.000157274 -0.000037615 20 1 0.000275649 -0.000111180 0.000005782 21 6 0.001580665 0.002232802 -0.000017816 22 1 -0.000195560 0.000157274 0.000037615 23 1 0.000275649 -0.000111180 -0.000005782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014678 RMS 0.001605855 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 = 0.000000232 at pt 69 Maximum DWI gradient std dev = 0.004969799 at pt 71 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.97950 # 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 -0.277609 -1.435605 1.137413 2 8 0 0.315253 -2.022682 0.000000 3 6 0 -0.277609 -1.435605 -1.137413 4 6 0 -1.289243 -0.436083 -0.676236 5 6 0 -1.289243 -0.436083 0.676236 6 1 0 -1.888948 0.141528 -1.380198 7 1 0 -1.888948 0.141528 1.380198 8 8 0 0.114300 -1.822468 -2.223523 9 8 0 0.114300 -1.822468 2.223523 10 6 0 -0.645993 2.363349 -0.723438 11 6 0 0.290909 1.679150 -1.404724 12 1 0 -1.468710 2.886317 -1.233287 13 1 0 0.249562 1.584724 -2.501765 14 6 0 -0.645993 2.363349 0.723438 15 6 0 0.290909 1.679150 1.404724 16 1 0 -1.468710 2.886317 1.233287 17 1 0 0.249562 1.584724 2.501765 18 6 0 1.484103 1.077630 0.761018 19 1 0 1.625432 0.026219 1.137008 20 1 0 2.380195 1.657202 1.122966 21 6 0 1.484103 1.077630 -0.761018 22 1 0 1.625432 0.026219 -1.137008 23 1 0 2.380195 1.657202 -1.122966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410622 0.000000 3 C 2.274827 1.410622 0.000000 4 C 2.304728 2.355632 1.495036 0.000000 5 C 1.495036 2.355632 2.304728 1.352471 0.000000 6 H 3.379663 3.383379 2.267753 1.090341 2.218603 7 H 2.267753 3.383379 3.379663 2.218603 1.090341 8 O 3.405752 2.241544 1.217739 2.507208 3.507220 9 O 1.217739 2.241544 3.405752 3.507220 2.507208 10 C 4.246237 4.548036 3.839158 2.872772 3.195259 11 C 4.060464 3.959470 3.177478 2.738939 3.361768 12 H 5.071287 5.366730 4.484074 3.373552 3.836252 13 H 4.758563 4.390504 3.355853 3.127961 4.068325 14 C 3.839158 4.548036 4.246237 3.195259 2.872772 15 C 3.177478 3.959470 4.060464 3.361768 2.738939 16 H 4.484074 5.366730 5.071287 3.836252 3.373552 17 H 3.355853 4.390504 4.758563 4.068325 3.127961 18 C 3.092192 3.399602 3.608881 3.471091 3.160690 19 H 2.399687 2.684651 3.306280 3.463655 2.986866 20 H 4.077940 4.366531 4.662478 4.591704 4.248081 21 C 3.608881 3.399602 3.092192 3.160690 3.471091 22 H 3.306280 2.684651 2.399687 2.986866 3.463655 23 H 4.662478 4.366531 4.077940 4.248081 4.591704 6 7 8 9 10 6 H 0.000000 7 H 2.760395 0.000000 8 O 2.929416 4.566955 0.000000 9 O 4.566955 2.929416 4.447045 0.000000 10 C 2.629213 3.302531 4.511027 5.175296 0.000000 11 C 2.667707 3.856403 3.600410 5.045462 1.345387 12 H 2.780656 3.813236 5.065485 6.052116 1.100138 13 H 2.813175 4.661081 3.421209 5.827143 2.137925 14 C 3.302531 2.629213 5.175296 4.511027 1.446877 15 C 3.856403 2.667707 5.045462 3.600410 2.423838 16 H 3.813236 2.780656 6.052116 5.065485 2.186123 17 H 4.661081 2.813175 5.827143 3.421209 3.436599 18 C 4.103482 3.554876 4.381142 3.525032 2.897240 19 H 4.324406 3.524671 4.122418 2.623295 3.752707 20 H 5.175778 4.537513 5.333046 4.295767 3.614647 21 C 3.554876 4.103482 3.525032 4.381142 2.488333 22 H 3.524671 4.324406 2.623295 4.122418 3.285208 23 H 4.537513 5.175778 4.295767 5.333046 3.133063 11 12 13 14 15 11 C 0.000000 12 H 2.140772 0.000000 13 H 1.101874 2.501128 0.000000 14 C 2.423838 2.186123 3.436599 0.000000 15 C 2.809447 3.393024 3.907849 1.345387 0.000000 16 H 3.393024 2.466574 4.312449 1.100138 2.140772 17 H 3.907849 4.312449 5.003530 2.137925 1.101874 18 C 2.544793 3.995961 3.525194 2.488333 1.483204 19 H 3.312632 4.834478 4.190779 3.285208 2.141215 20 H 3.279453 4.677256 4.205179 3.133063 2.108313 21 C 1.483204 3.494781 2.193499 2.897240 2.544793 22 H 2.141215 4.214635 2.486869 3.752707 3.312632 23 H 2.108313 4.041901 2.538885 3.614647 3.279453 16 17 18 19 20 16 H 0.000000 17 H 2.501128 0.000000 18 C 3.494781 2.193499 0.000000 19 H 4.214635 2.486869 1.125525 0.000000 20 H 4.041901 2.538885 1.126895 1.797212 0.000000 21 C 3.995961 3.525194 1.522036 2.174383 2.165244 22 H 4.834478 4.190779 2.174383 2.274016 2.887431 23 H 4.677256 4.205179 2.165244 2.887431 2.245933 21 22 23 21 C 0.000000 22 H 1.125525 0.000000 23 H 1.126895 1.797212 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1627240 0.8153834 0.6458555 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 463.4508388453 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000184 0.000274 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 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) = -0.803791968262E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.77D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375672 -0.002076627 -0.000001081 2 8 0.000157836 -0.000739050 0.000000000 3 6 -0.001375672 -0.002076627 0.000001081 4 6 -0.003582232 -0.004273904 0.000042809 5 6 -0.003582232 -0.004273904 -0.000042809 6 1 -0.000269402 -0.000323006 0.000006516 7 1 -0.000269402 -0.000323006 -0.000006516 8 8 0.000035994 -0.000743005 0.000028554 9 8 0.000035994 -0.000743005 -0.000028554 10 6 0.000246137 0.000296137 -0.000072257 11 6 0.002861617 0.004568288 -0.000328903 12 1 -0.000040654 -0.000067754 0.000007007 13 1 0.000436590 0.000685435 -0.000006005 14 6 0.000246137 0.000296137 0.000072257 15 6 0.002861617 0.004568288 0.000328903 16 1 -0.000040654 -0.000067754 -0.000007007 17 1 0.000436590 0.000685435 0.000006005 18 6 0.001521474 0.002214636 0.000016599 19 1 -0.000159759 0.000163160 -0.000033868 20 1 0.000246987 -0.000073837 0.000006150 21 6 0.001521474 0.002214636 -0.000016599 22 1 -0.000159759 0.000163160 0.000033868 23 1 0.000246987 -0.000073837 -0.000006150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004568288 RMS 0.001480776 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 = 0.000000193 at pt 69 Maximum DWI gradient std dev = 0.004987686 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 4.24484 # 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 -0.281834 -1.442007 1.137377 2 8 0 0.315533 -2.024544 0.000000 3 6 0 -0.281834 -1.442007 -1.137377 4 6 0 -1.300340 -0.449339 -0.676029 5 6 0 -1.300340 -0.449339 0.676029 6 1 0 -1.899030 0.129421 -1.379942 7 1 0 -1.899030 0.129421 1.379942 8 8 0 0.114337 -1.824336 -2.223493 9 8 0 0.114337 -1.824336 2.223493 10 6 0 -0.645243 2.364480 -0.723590 11 6 0 0.299768 1.693140 -1.405634 12 1 0 -1.470297 2.884104 -1.233095 13 1 0 0.265331 1.609375 -2.503795 14 6 0 -0.645243 2.364480 0.723590 15 6 0 0.299768 1.693140 1.405634 16 1 0 -1.470297 2.884104 1.233095 17 1 0 0.265331 1.609375 2.503795 18 6 0 1.488860 1.084722 0.761000 19 1 0 1.620031 0.031445 1.136074 20 1 0 2.390062 1.655624 1.123519 21 6 0 1.488860 1.084722 -0.761000 22 1 0 1.620031 0.031445 -1.136074 23 1 0 2.390062 1.655624 -1.123519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410611 0.000000 3 C 2.274754 1.410611 0.000000 4 C 2.304601 2.355703 1.495188 0.000000 5 C 1.495188 2.355703 2.304601 1.352058 0.000000 6 H 3.379586 3.383504 2.267939 1.090360 2.218199 7 H 2.267939 3.383504 3.379586 2.218199 1.090360 8 O 3.405668 2.241536 1.217693 2.507304 3.507015 9 O 1.217693 2.241536 3.405668 3.507015 2.507304 10 C 4.252600 4.550847 3.846118 2.889462 3.210243 11 C 4.078518 3.974573 3.199901 2.771801 3.388788 12 H 5.074132 5.366986 4.487409 3.383939 3.845189 13 H 4.782097 4.413262 3.387834 3.167074 4.098891 14 C 3.846118 4.550847 4.252600 3.210243 2.889462 15 C 3.199901 3.974573 4.078518 3.388788 2.771801 16 H 4.487409 5.366986 5.074132 3.845189 3.383939 17 H 3.387834 4.413262 4.782097 4.098891 3.167074 18 C 3.108275 3.409304 3.622644 3.492568 3.184367 19 H 2.405858 2.686908 3.310096 3.470366 2.995223 20 H 4.090786 4.371453 4.673969 4.613925 4.272023 21 C 3.622644 3.409304 3.108275 3.184367 3.492568 22 H 3.310096 2.686908 2.405858 2.995223 3.470366 23 H 4.673969 4.371453 4.090786 4.272023 4.613925 6 7 8 9 10 6 H 0.000000 7 H 2.759884 0.000000 8 O 2.929572 4.566788 0.000000 9 O 4.566788 2.929572 4.446986 0.000000 10 C 2.645424 3.315467 4.513629 5.177687 0.000000 11 C 2.698257 3.878062 3.616063 5.057429 1.344964 12 H 2.791711 3.821001 5.065704 6.052146 1.100144 13 H 2.852677 4.685951 3.448440 5.844692 2.137395 14 C 3.315467 2.645424 5.177687 4.513629 1.447181 15 C 3.878062 2.698257 5.057429 3.616063 2.424323 16 H 3.821001 2.791711 6.052146 5.065704 2.186170 17 H 4.685951 2.852677 5.844692 3.448440 3.437346 18 C 4.119955 3.574001 4.388522 3.534235 2.897617 19 H 4.327092 3.528861 4.122831 2.625551 3.746048 20 H 5.195471 4.559753 5.337746 4.301045 3.623171 21 C 3.574001 4.119955 3.534235 4.388522 2.488689 22 H 3.528861 4.327092 2.625551 4.122831 3.277905 23 H 4.559753 5.195471 4.301045 5.337746 3.142530 11 12 13 14 15 11 C 0.000000 12 H 2.140396 0.000000 13 H 1.101889 2.500403 0.000000 14 C 2.424323 2.186170 3.437346 0.000000 15 C 2.811269 3.393290 3.910478 1.344964 0.000000 16 H 3.393290 2.466190 4.312967 1.100144 2.140396 17 H 3.910478 4.312967 5.007590 2.137395 1.101889 18 C 2.545273 3.996348 3.525786 2.488689 1.483126 19 H 3.311285 4.827085 4.192103 3.277905 2.139389 20 H 3.281364 4.686700 4.204049 3.142530 2.109579 21 C 1.483126 3.495319 2.193084 2.897617 2.545273 22 H 2.139389 4.206804 2.489124 3.746048 3.311285 23 H 2.109579 4.052596 2.534124 3.623171 3.281364 16 17 18 19 20 16 H 0.000000 17 H 2.500403 0.000000 18 C 3.495319 2.193084 0.000000 19 H 4.206804 2.489124 1.125735 0.000000 20 H 4.052596 2.534124 1.126727 1.797515 0.000000 21 C 3.996348 3.525786 1.522000 2.173819 2.165527 22 H 4.827085 4.192103 2.173819 2.272149 2.887328 23 H 4.686700 4.204049 2.165527 2.887328 2.247038 21 22 23 21 C 0.000000 22 H 1.125735 0.000000 23 H 1.126727 1.797515 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1594409 0.8099462 0.6433323 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 462.8934080499 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000172 0.000278 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.813439400441E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=2.70D-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=9.23D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.72D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-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 -0.001250202 -0.001918943 0.000000295 2 8 0.000052304 -0.000768054 0.000000000 3 6 -0.001250202 -0.001918943 -0.000000295 4 6 -0.003277692 -0.003975732 0.000032448 5 6 -0.003277692 -0.003975732 -0.000032448 6 1 -0.000270831 -0.000324024 0.000005370 7 1 -0.000270831 -0.000324024 -0.000005370 8 8 -0.000020976 -0.000779612 0.000038980 9 8 -0.000020976 -0.000779612 -0.000038980 10 6 0.000296704 0.000356450 -0.000061480 11 6 0.002586344 0.004163570 -0.000254667 12 1 -0.000030098 -0.000055369 0.000006097 13 1 0.000388039 0.000615121 0.000003553 14 6 0.000296704 0.000356450 0.000061480 15 6 0.002586344 0.004163570 0.000254667 16 1 -0.000030098 -0.000055369 -0.000006097 17 1 0.000388039 0.000615121 -0.000003553 18 6 0.001459078 0.002178920 0.000015198 19 1 -0.000128453 0.000165916 -0.000030449 20 1 0.000221935 -0.000042270 0.000006404 21 6 0.001459078 0.002178920 -0.000015198 22 1 -0.000128453 0.000165916 0.000030449 23 1 0.000221935 -0.000042270 -0.000006404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163570 RMS 0.001369382 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 = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004934057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 4.51018 # 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 -0.285988 -1.448417 1.137345 2 8 0 0.315609 -2.026603 0.000000 3 6 0 -0.285988 -1.448417 -1.137345 4 6 0 -1.311354 -0.462697 -0.675849 5 6 0 -1.311354 -0.462697 0.675849 6 1 0 -1.909940 0.116303 -1.379681 7 1 0 -1.909940 0.116303 1.379681 8 8 0 0.114242 -1.826425 -2.223436 9 8 0 0.114242 -1.826425 2.223436 10 6 0 -0.644262 2.365913 -0.723718 11 6 0 0.308442 1.706926 -1.406396 12 1 0 -1.471587 2.882219 -1.232919 13 1 0 0.280496 1.633291 -2.505476 14 6 0 -0.644262 2.365913 0.723718 15 6 0 0.308442 1.706926 1.406396 16 1 0 -1.471587 2.882219 1.232919 17 1 0 0.280496 1.633291 2.505476 18 6 0 1.493787 1.092241 0.760985 19 1 0 1.615365 0.037273 1.135167 20 1 0 2.399640 1.655027 1.124081 21 6 0 1.493787 1.092241 -0.760985 22 1 0 1.615365 0.037273 -1.135167 23 1 0 2.399640 1.655027 -1.124081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410593 0.000000 3 C 2.274691 1.410593 0.000000 4 C 2.304494 2.355755 1.495325 0.000000 5 C 1.495325 2.355755 2.304494 1.351699 0.000000 6 H 3.379496 3.383583 2.268104 1.090379 2.217826 7 H 2.268104 3.383583 3.379496 2.217826 1.090379 8 O 3.405573 2.241492 1.217648 2.507409 3.506841 9 O 1.217648 2.241492 3.405573 3.506841 2.507409 10 C 4.259229 4.554044 3.853384 2.906603 3.225653 11 C 4.096359 3.989641 3.222100 2.804408 3.415663 12 H 5.077224 5.367559 4.491012 3.394770 3.854547 13 H 4.804995 4.435477 3.419007 3.205415 4.128920 14 C 3.853384 4.554044 4.259229 3.225653 2.906603 15 C 3.222100 3.989641 4.096359 3.415663 2.804408 16 H 4.491012 5.367559 5.077224 3.854547 3.394770 17 H 3.419007 4.435477 4.804995 4.128920 3.205415 18 C 3.124770 3.419705 3.636784 3.514419 3.208410 19 H 2.412970 2.690270 3.314624 3.477849 3.004435 20 H 4.104161 4.377344 4.685938 4.636376 4.296178 21 C 3.636784 3.419705 3.124770 3.208410 3.514419 22 H 3.314624 2.690270 2.412970 3.004435 3.477849 23 H 4.685938 4.377344 4.104161 4.296178 4.636376 6 7 8 9 10 6 H 0.000000 7 H 2.759362 0.000000 8 O 2.929749 4.566613 0.000000 9 O 4.566613 2.929749 4.446872 0.000000 10 C 2.663264 3.329710 4.516657 5.180419 0.000000 11 C 2.729837 3.900452 3.631782 5.069316 1.344604 12 H 2.804279 3.829898 5.066291 6.052485 1.100148 13 H 2.892521 4.711019 3.475172 5.861730 2.136955 14 C 3.329710 2.663264 5.180419 4.516657 1.447435 15 C 3.900452 2.729837 5.069316 3.631782 2.424725 16 H 3.829898 2.804279 6.052485 5.066291 2.186198 17 H 4.711019 2.892521 5.861730 3.475172 3.437965 18 C 4.137664 3.594523 4.396422 3.544083 2.897902 19 H 4.331106 3.534658 4.123950 2.628892 3.739509 20 H 5.216222 4.583174 5.343167 4.307219 3.631124 21 C 3.594523 4.137664 3.544083 4.396422 2.488952 22 H 3.534658 4.331106 2.628892 4.123950 3.270744 23 H 4.583174 5.216222 4.307219 5.343167 3.151347 11 12 13 14 15 11 C 0.000000 12 H 2.140073 0.000000 13 H 1.101898 2.499804 0.000000 14 C 2.424725 2.186198 3.437965 0.000000 15 C 2.812792 3.393494 3.912664 1.344604 0.000000 16 H 3.393494 2.465837 4.313376 1.100148 2.140073 17 H 3.912664 4.313376 5.010951 2.136955 1.101898 18 C 2.545667 3.996638 3.526269 2.488952 1.483050 19 H 3.309884 4.819836 4.193260 3.270744 2.137604 20 H 3.283157 4.695514 4.202966 3.151347 2.110807 21 C 1.483050 3.495739 2.192728 2.897902 2.545667 22 H 2.137604 4.199113 2.491363 3.739509 3.309884 23 H 2.110807 4.062542 2.529722 3.631124 3.283157 16 17 18 19 20 16 H 0.000000 17 H 2.499804 0.000000 18 C 3.495739 2.192728 0.000000 19 H 4.199113 2.491363 1.125944 0.000000 20 H 4.062542 2.529722 1.126560 1.797870 0.000000 21 C 3.996638 3.526269 1.521970 2.173276 2.165819 22 H 4.819836 4.193260 2.173276 2.270335 2.887286 23 H 4.695514 4.202966 2.165819 2.887286 2.248163 21 22 23 21 C 0.000000 22 H 1.125944 0.000000 23 H 1.126560 1.797870 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1562445 0.8044208 0.6407335 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 462.3296046385 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000160 0.000281 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000011 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) = -0.822357609270E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=2.70D-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=9.21D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.67D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139366 -0.001777694 0.000000652 2 8 -0.000016883 -0.000774844 0.000000000 3 6 -0.001139366 -0.001777694 -0.000000652 4 6 -0.003011381 -0.003711158 0.000024262 5 6 -0.003011381 -0.003711158 -0.000024262 6 1 -0.000268751 -0.000322928 0.000004352 7 1 -0.000268751 -0.000322928 -0.000004352 8 8 -0.000067027 -0.000798214 0.000044633 9 8 -0.000067027 -0.000798214 -0.000044633 10 6 0.000343003 0.000418807 -0.000052309 11 6 0.002336752 0.003794326 -0.000194485 12 1 -0.000020438 -0.000043145 0.000005348 13 1 0.000343928 0.000550779 0.000010023 14 6 0.000343003 0.000418807 0.000052309 15 6 0.002336752 0.003794326 0.000194485 16 1 -0.000020438 -0.000043145 -0.000005348 17 1 0.000343928 0.000550779 -0.000010023 18 6 0.001393100 0.002126597 0.000013660 19 1 -0.000101184 0.000165980 -0.000027268 20 1 0.000199807 -0.000015928 0.000006529 21 6 0.001393100 0.002126597 -0.000013660 22 1 -0.000101184 0.000165980 0.000027268 23 1 0.000199807 -0.000015928 -0.000006529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794326 RMS 0.001269230 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 = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004812463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 4.77552 # 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 -0.290075 -1.454839 1.137316 2 8 0 0.315539 -2.028813 0.000000 3 6 0 -0.290075 -1.454839 -1.137316 4 6 0 -1.322305 -0.476179 -0.675693 5 6 0 -1.322305 -0.476179 0.675693 6 1 0 -1.921605 0.102223 -1.379434 7 1 0 -1.921605 0.102223 1.379434 8 8 0 0.114022 -1.828709 -2.223360 9 8 0 0.114022 -1.828709 2.223360 10 6 0 -0.643031 2.367692 -0.723823 11 6 0 0.316911 1.720481 -1.407023 12 1 0 -1.472553 2.880729 -1.232756 13 1 0 0.295011 1.656392 -2.506841 14 6 0 -0.643031 2.367692 0.723823 15 6 0 0.316911 1.720481 1.407023 16 1 0 -1.472553 2.880729 1.232756 17 1 0 0.295011 1.656392 2.506841 18 6 0 1.498859 1.100132 0.760972 19 1 0 1.611429 0.043638 1.134290 20 1 0 2.408924 1.655369 1.124646 21 6 0 1.498859 1.100132 -0.760972 22 1 0 1.611429 0.043638 -1.134290 23 1 0 2.408924 1.655369 -1.124646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410568 0.000000 3 C 2.274632 1.410568 0.000000 4 C 2.304404 2.355795 1.495450 0.000000 5 C 1.495450 2.355795 2.304404 1.351386 0.000000 6 H 3.379403 3.383632 2.268249 1.090394 2.217488 7 H 2.268249 3.383632 3.379403 2.217488 1.090394 8 O 3.405469 2.241424 1.217606 2.507518 3.506691 9 O 1.217606 2.241424 3.405469 3.506691 2.507518 10 C 4.266165 4.557635 3.860997 2.924266 3.241552 11 C 4.113971 4.004613 3.244046 2.836757 3.442391 12 H 5.080615 5.368479 4.494943 3.406131 3.864400 13 H 4.827211 4.457063 3.449302 3.242942 4.158376 14 C 3.860997 4.557635 4.266165 3.241552 2.924266 15 C 3.244046 4.004613 4.113971 3.442391 2.836757 16 H 4.494943 5.368479 5.080615 3.864400 3.406131 17 H 3.449302 4.457063 4.827211 4.158376 3.242942 18 C 3.141623 3.430688 3.651254 3.536627 3.232800 19 H 2.420983 2.694624 3.319841 3.486122 3.014518 20 H 4.118027 4.384095 4.698346 4.659054 4.320547 21 C 3.651254 3.430688 3.141623 3.232800 3.536627 22 H 3.319841 2.694624 2.420983 3.014518 3.486122 23 H 4.698346 4.384095 4.118027 4.320547 4.659054 6 7 8 9 10 6 H 0.000000 7 H 2.758867 0.000000 8 O 2.929930 4.566442 0.000000 9 O 4.566442 2.929930 4.446720 0.000000 10 C 2.682709 3.345264 4.520124 5.183512 0.000000 11 C 2.762331 3.923526 3.647509 5.081102 1.344296 12 H 2.818379 3.839959 5.067280 6.053162 1.100149 13 H 2.932555 4.736239 3.501292 5.878222 2.136592 14 C 3.345264 2.682709 5.183512 4.520124 1.447646 15 C 3.923526 2.762331 5.081102 3.647509 2.425052 16 H 3.839959 2.818379 6.053162 5.067280 2.186211 17 H 4.736239 2.932555 5.878222 3.501292 3.438468 18 C 4.156529 3.616336 4.404784 3.554499 2.898105 19 H 4.336424 3.542013 4.125740 2.633246 3.733149 20 H 5.237954 4.607674 5.349254 4.314226 3.638498 21 C 3.616336 4.156529 3.554499 4.404784 2.489132 22 H 3.542013 4.336424 2.633246 4.125740 3.263786 23 H 4.607674 5.237954 4.314226 5.349254 3.159508 11 12 13 14 15 11 C 0.000000 12 H 2.139795 0.000000 13 H 1.101901 2.499315 0.000000 14 C 2.425052 2.186211 3.438468 0.000000 15 C 2.814047 3.393640 3.914451 1.344296 0.000000 16 H 3.393640 2.465513 4.313684 1.100149 2.139795 17 H 3.914451 4.313684 5.013683 2.136592 1.101901 18 C 2.545985 3.996845 3.526653 2.489132 1.482975 19 H 3.308452 4.812789 4.194254 3.263786 2.135875 20 H 3.284830 4.703692 4.201944 3.159508 2.111988 21 C 1.482975 3.496054 2.192426 2.898105 2.545985 22 H 2.135875 4.191626 2.493557 3.733149 3.308452 23 H 2.111988 4.071739 2.525687 3.638498 3.284830 16 17 18 19 20 16 H 0.000000 17 H 2.499315 0.000000 18 C 3.496054 2.192426 0.000000 19 H 4.191626 2.493557 1.126151 0.000000 20 H 4.071739 2.525687 1.126395 1.798267 0.000000 21 C 3.996845 3.526653 1.521944 2.172756 2.166117 22 H 4.812789 4.194254 2.172756 2.268580 2.887294 23 H 4.703692 4.201944 2.166117 2.887294 2.249293 21 22 23 21 C 0.000000 22 H 1.126151 0.000000 23 H 1.126395 1.798267 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1531338 0.7988215 0.6380631 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 461.7602999134 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000149 0.000283 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 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) = -0.830618320812E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.85D-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=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.64D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001040734 -0.001650101 0.000000410 2 8 -0.000056618 -0.000761701 0.000000000 3 6 -0.001040734 -0.001650101 -0.000000410 4 6 -0.002777266 -0.003475413 0.000017729 5 6 -0.002777266 -0.003475413 -0.000017729 6 1 -0.000263880 -0.000320097 0.000003569 7 1 -0.000263880 -0.000320097 -0.000003569 8 8 -0.000102895 -0.000801774 0.000046808 9 8 -0.000102895 -0.000801774 -0.000046808 10 6 0.000384838 0.000482658 -0.000044247 11 6 0.002109850 0.003455795 -0.000146135 12 1 -0.000011500 -0.000030858 0.000004699 13 1 0.000303931 0.000491895 0.000014016 14 6 0.000384838 0.000482658 0.000044247 15 6 0.002109850 0.003455795 0.000146135 16 1 -0.000011500 -0.000030858 -0.000004699 17 1 0.000303931 0.000491895 -0.000014016 18 6 0.001323466 0.002059249 0.000012062 19 1 -0.000077564 0.000163769 -0.000024290 20 1 0.000180062 0.000005728 0.000006511 21 6 0.001323466 0.002059249 -0.000012062 22 1 -0.000077564 0.000163769 0.000024290 23 1 0.000180062 0.000005728 -0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475413 RMS 0.001178424 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 = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004629852 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 5.04086 # 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 -0.294097 -1.461273 1.137288 2 8 0 0.315380 -2.031128 0.000000 3 6 0 -0.294097 -1.461273 -1.137288 4 6 0 -1.333216 -0.489806 -0.675556 5 6 0 -1.333216 -0.489806 0.675556 6 1 0 -1.933956 0.087224 -1.379214 7 1 0 -1.933956 0.087224 1.379214 8 8 0 0.113689 -1.831160 -2.223271 9 8 0 0.113689 -1.831160 2.223271 10 6 0 -0.641534 2.369861 -0.723910 11 6 0 0.325156 1.733780 -1.407531 12 1 0 -1.473161 2.879713 -1.232607 13 1 0 0.308836 1.678611 -2.507928 14 6 0 -0.641534 2.369861 0.723910 15 6 0 0.325156 1.733780 1.407531 16 1 0 -1.473161 2.879713 1.232607 17 1 0 0.308836 1.678611 2.507928 18 6 0 1.504042 1.108337 0.760962 19 1 0 1.608209 0.050472 1.133447 20 1 0 2.417904 1.656594 1.125206 21 6 0 1.504042 1.108337 -0.760962 22 1 0 1.608209 0.050472 -1.133447 23 1 0 2.417904 1.656594 -1.125206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410539 0.000000 3 C 2.274576 1.410539 0.000000 4 C 2.304326 2.355827 1.495565 0.000000 5 C 1.495565 2.355827 2.304326 1.351112 0.000000 6 H 3.379315 3.383661 2.268372 1.090407 2.217190 7 H 2.268372 3.383661 3.379315 2.217190 1.090407 8 O 3.405358 2.241339 1.217565 2.507626 3.506560 9 O 1.217565 2.241339 3.405358 3.506560 2.507626 10 C 4.273448 4.561627 3.869003 2.942525 3.258009 11 C 4.131337 4.019425 3.265711 2.868853 3.468974 12 H 5.084364 5.369782 4.499271 3.418120 3.874832 13 H 4.848712 4.477937 3.478658 3.279628 4.187236 14 C 3.869003 4.561627 4.273448 3.258009 2.942525 15 C 3.265711 4.019425 4.131337 3.468974 2.868853 16 H 4.499271 5.369782 5.084364 3.874832 3.418120 17 H 3.478658 4.477937 4.848712 4.187236 3.279628 18 C 3.158769 3.442125 3.665999 3.559168 3.257512 19 H 2.429847 2.699846 3.325715 3.495193 3.025483 20 H 4.132335 4.391582 4.711149 4.681952 4.345126 21 C 3.665999 3.442125 3.158769 3.257512 3.559168 22 H 3.325715 2.699846 2.429847 3.025483 3.495193 23 H 4.711149 4.391582 4.132335 4.345126 4.681952 6 7 8 9 10 6 H 0.000000 7 H 2.758429 0.000000 8 O 2.930099 4.566284 0.000000 9 O 4.566284 2.930099 4.446542 0.000000 10 C 2.703740 3.362130 4.524049 5.186985 0.000000 11 C 2.795628 3.947238 3.663188 5.092764 1.344034 12 H 2.834046 3.851225 5.068711 6.054214 1.100148 13 H 2.972647 4.761566 3.526699 5.894135 2.136294 14 C 3.362130 2.703740 5.186985 4.524049 1.447820 15 C 3.947238 2.795628 5.092764 3.663188 2.425311 16 H 3.851225 2.834046 6.054214 5.068711 2.186210 17 H 4.761566 2.972647 5.894135 3.526699 3.438867 18 C 4.176465 3.639332 4.413544 3.565399 2.898238 19 H 4.343012 3.550871 4.128158 2.638530 3.727021 20 H 5.260583 4.633155 5.355944 4.321988 3.645290 21 C 3.639332 4.176465 3.565399 4.413544 2.489239 22 H 3.550871 4.343012 2.638530 4.128158 3.257090 23 H 4.633155 5.260583 4.321988 5.355944 3.167009 11 12 13 14 15 11 C 0.000000 12 H 2.139557 0.000000 13 H 1.101900 2.498921 0.000000 14 C 2.425311 2.186210 3.438867 0.000000 15 C 2.815063 3.393735 3.915883 1.344034 0.000000 16 H 3.393735 2.465214 4.313904 1.100148 2.139557 17 H 3.915883 4.313904 5.015857 2.136294 1.101900 18 C 2.546235 3.996977 3.526949 2.489239 1.482904 19 H 3.307012 4.806003 4.195095 3.257090 2.134215 20 H 3.286383 4.711230 4.200990 3.167009 2.113116 21 C 1.482904 3.496278 2.192173 2.898238 2.546235 22 H 2.134215 4.184409 2.495678 3.727021 3.307012 23 H 2.113116 4.080189 2.522017 3.645290 3.286383 16 17 18 19 20 16 H 0.000000 17 H 2.498921 0.000000 18 C 3.496278 2.192173 0.000000 19 H 4.184409 2.495678 1.126355 0.000000 20 H 4.080189 2.522017 1.126234 1.798695 0.000000 21 C 3.996977 3.526949 1.521924 2.172260 2.166416 22 H 4.806003 4.195095 2.172260 2.266894 2.887343 23 H 4.711230 4.200990 2.166416 2.887343 2.250413 21 22 23 21 C 0.000000 22 H 1.126355 0.000000 23 H 1.126234 1.798695 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1501078 0.7931624 0.6353255 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 461.1863934261 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000138 0.000283 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000024 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) = -0.838282241086E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-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=5.61D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-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=5.53D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.64D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-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 -0.000952301 -0.001533928 -0.000000168 2 8 -0.000073085 -0.000731449 0.000000000 3 6 -0.000952301 -0.001533928 0.000000168 4 6 -0.002570369 -0.003264542 0.000012469 5 6 -0.002570369 -0.003264542 -0.000012469 6 1 -0.000256870 -0.000315862 0.000003070 7 1 -0.000256870 -0.000315862 -0.000003070 8 8 -0.000129418 -0.000793037 0.000046574 9 8 -0.000129418 -0.000793037 -0.000046574 10 6 0.000422129 0.000547234 -0.000036995 11 6 0.001903324 0.003144507 -0.000107825 12 1 -0.000003195 -0.000018430 0.000004119 13 1 0.000267753 0.000438027 0.000016045 14 6 0.000422129 0.000547234 0.000036995 15 6 0.001903324 0.003144507 0.000107825 16 1 -0.000003195 -0.000018430 -0.000004119 17 1 0.000267753 0.000438027 -0.000016045 18 6 0.001250463 0.001978894 0.000010470 19 1 -0.000057268 0.000159670 -0.000021484 20 1 0.000162294 0.000023191 0.000006350 21 6 0.001250463 0.001978894 -0.000010470 22 1 -0.000057268 0.000159670 0.000021484 23 1 0.000162294 0.000023191 -0.000006350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264542 RMS 0.001095566 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 = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004395734 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 5.30620 # 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 -0.298055 -1.467720 1.137260 2 8 0 0.315187 -2.033497 0.000000 3 6 0 -0.298055 -1.467720 -1.137260 4 6 0 -1.344107 -0.503601 -0.675435 5 6 0 -1.344107 -0.503601 0.675435 6 1 0 -1.946928 0.071347 -1.379032 7 1 0 -1.946928 0.071347 1.379032 8 8 0 0.113257 -1.833751 -2.223176 9 8 0 0.113257 -1.833751 2.223176 10 6 0 -0.639756 2.372467 -0.723981 11 6 0 0.333163 1.746798 -1.407935 12 1 0 -1.473378 2.879255 -1.232470 13 1 0 0.321945 1.699891 -2.508774 14 6 0 -0.639756 2.372467 0.723981 15 6 0 0.333163 1.746798 1.407935 16 1 0 -1.473378 2.879255 1.232470 17 1 0 0.321945 1.699891 2.508774 18 6 0 1.509303 1.116793 0.760953 19 1 0 1.605683 0.057701 1.132644 20 1 0 2.426571 1.658639 1.125754 21 6 0 1.509303 1.116793 -0.760953 22 1 0 1.605683 0.057701 -1.132644 23 1 0 2.426571 1.658639 -1.125754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410507 0.000000 3 C 2.274519 1.410507 0.000000 4 C 2.304260 2.355855 1.495671 0.000000 5 C 1.495671 2.355855 2.304260 1.350871 0.000000 6 H 3.379235 3.383676 2.268471 1.090416 2.216934 7 H 2.268471 3.383676 3.379235 2.216934 1.090416 8 O 3.405243 2.241246 1.217526 2.507730 3.506445 9 O 1.217526 2.241246 3.405243 3.506445 2.507730 10 C 4.281122 4.566025 3.877446 2.961458 3.275094 11 C 4.148442 4.034010 3.287069 2.900704 3.495420 12 H 5.088535 5.371507 4.504069 3.430847 3.885940 13 H 4.869468 4.498019 3.507023 3.315454 4.215483 14 C 3.877446 4.566025 4.281122 3.275094 2.961458 15 C 3.287069 4.034010 4.148442 3.495420 2.900704 16 H 4.504069 5.371507 5.088535 3.885940 3.430847 17 H 3.507023 4.498019 4.869468 4.215483 3.315454 18 C 3.176139 3.453881 3.680960 3.582016 3.282521 19 H 2.439498 2.705803 3.332205 3.505064 3.037328 20 H 4.147028 4.399674 4.724292 4.705059 4.369906 21 C 3.680960 3.453881 3.176139 3.282521 3.582016 22 H 3.332205 2.705803 2.439498 3.037328 3.505064 23 H 4.724292 4.399674 4.147028 4.369906 4.705059 6 7 8 9 10 6 H 0.000000 7 H 2.758065 0.000000 8 O 2.930245 4.566143 0.000000 9 O 4.566143 2.930245 4.446352 0.000000 10 C 2.726342 3.380313 4.528452 5.190860 0.000000 11 C 2.829626 3.971541 3.678763 5.104278 1.343811 12 H 2.851329 3.863747 5.070634 6.055685 1.100145 13 H 3.012683 4.786959 3.551301 5.909443 2.136051 14 C 3.380313 2.726342 5.190860 4.528452 1.447962 15 C 3.971541 2.829626 5.104278 3.678763 2.425510 16 H 3.863747 2.851329 6.055685 5.070634 2.186197 17 H 4.786959 3.012683 5.909443 3.551301 3.439176 18 C 4.197384 3.663402 4.422633 3.576695 2.898310 19 H 4.350833 3.561171 4.131156 2.644652 3.721182 20 H 5.284027 4.659521 5.363165 4.330420 3.651497 21 C 3.663402 4.197384 3.576695 4.422633 2.489285 22 H 3.561171 4.350833 2.644652 4.131156 3.250715 23 H 4.659521 5.284027 4.330420 5.363165 3.173851 11 12 13 14 15 11 C 0.000000 12 H 2.139354 0.000000 13 H 1.101894 2.498607 0.000000 14 C 2.425510 2.186197 3.439176 0.000000 15 C 2.815871 3.393787 3.917006 1.343811 0.000000 16 H 3.393787 2.464939 4.314045 1.100145 2.139354 17 H 3.917006 4.314045 5.017547 2.136051 1.101894 18 C 2.546427 3.997048 3.527171 2.489285 1.482834 19 H 3.305586 4.799536 4.195795 3.250715 2.132637 20 H 3.287812 4.718127 4.200112 3.173851 2.114180 21 C 1.482834 3.496424 2.191962 2.898310 2.546427 22 H 2.132637 4.177529 2.497700 3.721182 3.305586 23 H 2.114180 4.087895 2.518709 3.651497 3.287812 16 17 18 19 20 16 H 0.000000 17 H 2.498607 0.000000 18 C 3.496424 2.191962 0.000000 19 H 4.177529 2.497700 1.126552 0.000000 20 H 4.087895 2.518709 1.126080 1.799141 0.000000 21 C 3.997048 3.527171 1.521907 2.171791 2.166712 22 H 4.799536 4.195795 2.171791 2.265288 2.887425 23 H 4.718127 4.200112 2.166712 2.887425 2.251508 21 22 23 21 C 0.000000 22 H 1.126552 0.000000 23 H 1.126080 1.799141 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1471659 0.7874573 0.6325254 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 460.6088234392 Hartrees. Integral buffers will 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:\Computational\Diels Alder\part 3\ts_B_berny_opt_IRC.chk" B after Tr= 0.000128 0.000282 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000029 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) = -0.845402074825E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-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=9.18D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-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=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-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 -0.000872525 -0.001427473 -0.000000909 2 8 -0.000071691 -0.000687157 0.000000000 3 6 -0.000872525 -0.001427473 0.000000909 4 6 -0.002386651 -0.003075326 0.000008194 5 6 -0.002386651 -0.003075326 -0.000008194 6 1 -0.000248302 -0.000310530 0.000002869 7 1 -0.000248302 -0.000310530 -0.000002869 8 8 -0.000147499 -0.000774455 0.000044787 9 8 -0.000147499 -0.000774455 -0.000044787 10 6 0.000454847 0.000611581 -0.000030388 11 6 0.001715446 0.002858092 -0.000078002 12 1 0.000004501 -0.000005911 0.000003588 13 1 0.000235147 0.000388842 0.000016551 14 6 0.000454847 0.000611581 0.000030388 15 6 0.001715446 0.002858092 0.000078002 16 1 0.000004501 -0.000005911 -0.000003588 17 1 0.000235147 0.000388842 -0.000016551 18 6 0.001174711 0.001887806 0.000008943 19 1 -0.000040038 0.000154047 -0.000018842 20 1 0.000146208 0.000036906 0.000006058 21 6 0.001174711 0.001887806 -0.000008943 22 1 -0.000040038 0.000154047 0.000018842 23 1 0.000146208 0.000036906 -0.000006058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075326 RMS 0.001019684 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 = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004123239 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 5.57154 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03412 -5.57154 2 -0.03341 -5.30620 3 -0.03264 -5.04086 4 -0.03182 -4.77552 5 -0.03092 -4.51018 6 -0.02996 -4.24484 7 -0.02891 -3.97950 8 -0.02777 -3.71417 9 -0.02653 -3.44883 10 -0.02517 -3.18350 11 -0.02367 -2.91816 12 -0.02203 -2.65283 13 -0.02020 -2.38749 14 -0.01819 -2.12217 15 -0.01598 -1.85686 16 -0.01355 -1.59157 17 -0.01093 -1.32631 18 -0.00815 -1.06106 19 -0.00535 -0.79582 20 -0.00276 -0.53057 21 -0.00078 -0.26532 22 0.00000 0.00000 23 -0.00094 0.26538 24 -0.00379 0.53068 25 -0.00832 0.79599 26 -0.01413 1.06129 27 -0.02091 1.32661 28 -0.02844 1.59192 29 -0.03655 1.85725 30 -0.04511 2.12258 31 -0.05399 2.38792 32 -0.06303 2.65326 33 -0.07201 2.91861 34 -0.08065 3.18395 35 -0.08861 3.44927 36 -0.09554 3.71454 37 -0.10103 3.97964 38 -0.10482 4.24400 39 -0.10700 4.50575 40 -0.10812 4.76571 41 -0.10875 5.02764 42 -0.10911 5.28940 43 -0.10932 5.55219 -------------------------------------------------------------------------- Total number of points: 42 Total number of gradient calculations: 43 Total number of Hessian calculations: 43 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298055 -1.467720 1.137260 2 8 0 0.315187 -2.033497 0.000000 3 6 0 -0.298055 -1.467720 -1.137260 4 6 0 -1.344107 -0.503601 -0.675435 5 6 0 -1.344107 -0.503601 0.675435 6 1 0 -1.946928 0.071347 -1.379032 7 1 0 -1.946928 0.071347 1.379032 8 8 0 0.113257 -1.833751 -2.223176 9 8 0 0.113257 -1.833751 2.223176 10 6 0 -0.639756 2.372467 -0.723981 11 6 0 0.333163 1.746798 -1.407935 12 1 0 -1.473378 2.879255 -1.232470 13 1 0 0.321945 1.699891 -2.508774 14 6 0 -0.639756 2.372467 0.723981 15 6 0 0.333163 1.746798 1.407935 16 1 0 -1.473378 2.879255 1.232470 17 1 0 0.321945 1.699891 2.508774 18 6 0 1.509303 1.116793 0.760953 19 1 0 1.605683 0.057701 1.132644 20 1 0 2.426571 1.658639 1.125754 21 6 0 1.509303 1.116793 -0.760953 22 1 0 1.605683 0.057701 -1.132644 23 1 0 2.426571 1.658639 -1.125754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410507 0.000000 3 C 2.274519 1.410507 0.000000 4 C 2.304260 2.355855 1.495671 0.000000 5 C 1.495671 2.355855 2.304260 1.350871 0.000000 6 H 3.379235 3.383676 2.268471 1.090416 2.216934 7 H 2.268471 3.383676 3.379235 2.216934 1.090416 8 O 3.405243 2.241246 1.217526 2.507730 3.506445 9 O 1.217526 2.241246 3.405243 3.506445 2.507730 10 C 4.281122 4.566025 3.877446 2.961458 3.275094 11 C 4.148442 4.034010 3.287069 2.900704 3.495420 12 H 5.088535 5.371507 4.504069 3.430847 3.885940 13 H 4.869468 4.498019 3.507023 3.315454 4.215483 14 C 3.877446 4.566025 4.281122 3.275094 2.961458 15 C 3.287069 4.034010 4.148442 3.495420 2.900704 16 H 4.504069 5.371507 5.088535 3.885940 3.430847 17 H 3.507023 4.498019 4.869468 4.215483 3.315454 18 C 3.176139 3.453881 3.680960 3.582016 3.282521 19 H 2.439498 2.705803 3.332205 3.505064 3.037328 20 H 4.147028 4.399674 4.724292 4.705059 4.369906 21 C 3.680960 3.453881 3.176139 3.282521 3.582016 22 H 3.332205 2.705803 2.439498 3.037328 3.505064 23 H 4.724292 4.399674 4.147028 4.369906 4.705059 6 7 8 9 10 6 H 0.000000 7 H 2.758065 0.000000 8 O 2.930245 4.566143 0.000000 9 O 4.566143 2.930245 4.446352 0.000000 10 C 2.726342 3.380313 4.528452 5.190860 0.000000 11 C 2.829626 3.971541 3.678763 5.104278 1.343811 12 H 2.851329 3.863747 5.070634 6.055685 1.100145 13 H 3.012683 4.786959 3.551301 5.909443 2.136051 14 C 3.380313 2.726342 5.190860 4.528452 1.447962 15 C 3.971541 2.829626 5.104278 3.678763 2.425510 16 H 3.863747 2.851329 6.055685 5.070634 2.186197 17 H 4.786959 3.012683 5.909443 3.551301 3.439176 18 C 4.197384 3.663402 4.422633 3.576695 2.898310 19 H 4.350833 3.561171 4.131156 2.644652 3.721182 20 H 5.284027 4.659521 5.363165 4.330420 3.651497 21 C 3.663402 4.197384 3.576695 4.422633 2.489285 22 H 3.561171 4.350833 2.644652 4.131156 3.250715 23 H 4.659521 5.284027 4.330420 5.363165 3.173851 11 12 13 14 15 11 C 0.000000 12 H 2.139354 0.000000 13 H 1.101894 2.498607 0.000000 14 C 2.425510 2.186197 3.439176 0.000000 15 C 2.815871 3.393787 3.917006 1.343811 0.000000 16 H 3.393787 2.464939 4.314045 1.100145 2.139354 17 H 3.917006 4.314045 5.017547 2.136051 1.101894 18 C 2.546427 3.997048 3.527171 2.489285 1.482834 19 H 3.305586 4.799536 4.195795 3.250715 2.132637 20 H 3.287812 4.718127 4.200112 3.173851 2.114180 21 C 1.482834 3.496424 2.191962 2.898310 2.546427 22 H 2.132637 4.177529 2.497700 3.721182 3.305586 23 H 2.114180 4.087895 2.518709 3.651497 3.287812 16 17 18 19 20 16 H 0.000000 17 H 2.498607 0.000000 18 C 3.496424 2.191962 0.000000 19 H 4.177529 2.497700 1.126552 0.000000 20 H 4.087895 2.518709 1.126080 1.799141 0.000000 21 C 3.997048 3.527171 1.521907 2.171791 2.166712 22 H 4.799536 4.195795 2.171791 2.265288 2.887425 23 H 4.718127 4.200112 2.166712 2.887425 2.251508 21 22 23 21 C 0.000000 22 H 1.126552 0.000000 23 H 1.126080 1.799141 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1471659 0.7874573 0.6325254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55919 -1.45927 -1.43510 -1.38811 -1.27075 Alpha occ. eigenvalues -- -1.17616 -1.17383 -0.98420 -0.89433 -0.84695 Alpha occ. eigenvalues -- -0.84368 -0.83417 -0.68956 -0.66155 -0.65073 Alpha occ. eigenvalues -- -0.64818 -0.62298 -0.60694 -0.58058 -0.56771 Alpha occ. eigenvalues -- -0.56331 -0.56253 -0.56141 -0.52826 -0.50461 Alpha occ. eigenvalues -- -0.47284 -0.46706 -0.45095 -0.44607 -0.44536 Alpha occ. eigenvalues -- -0.43841 -0.43377 -0.41477 -0.33668 Alpha virt. eigenvalues -- -0.05117 -0.00128 0.03985 0.04181 0.05055 Alpha virt. eigenvalues -- 0.06376 0.07131 0.08827 0.12676 0.12717 Alpha virt. eigenvalues -- 0.12930 0.13379 0.13529 0.14118 0.14237 Alpha virt. eigenvalues -- 0.14734 0.14819 0.16032 0.16548 0.16856 Alpha virt. eigenvalues -- 0.17450 0.17884 0.18194 0.19752 0.19762 Alpha virt. eigenvalues -- 0.20870 0.21270 0.21535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.683137 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.259972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.683137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149024 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149024 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808480 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808480 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.235928 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.235928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153080 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.154034 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869043 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.153080 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.154034 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.870208 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869043 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141661 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.904941 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900478 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.141661 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.904941 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900478 Mulliken charges: 1 1 C 0.316863 2 O -0.259972 3 C 0.316863 4 C -0.149024 5 C -0.149024 6 H 0.191520 7 H 0.191520 8 O -0.235928 9 O -0.235928 10 C -0.153080 11 C -0.154034 12 H 0.129792 13 H 0.130957 14 C -0.153080 15 C -0.154034 16 H 0.129792 17 H 0.130957 18 C -0.141661 19 H 0.095059 20 H 0.099522 21 C -0.141661 22 H 0.095059 23 H 0.099522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316863 2 O -0.259972 3 C 0.316863 4 C 0.042496 5 C 0.042496 8 O -0.235928 9 O -0.235928 10 C -0.023287 11 C -0.023077 14 C -0.023287 15 C -0.023077 18 C 0.052920 21 C 0.052920 APT charges: 1 1 C 0.316863 2 O -0.259972 3 C 0.316863 4 C -0.149024 5 C -0.149024 6 H 0.191520 7 H 0.191520 8 O -0.235928 9 O -0.235928 10 C -0.153080 11 C -0.154034 12 H 0.129792 13 H 0.130957 14 C -0.153080 15 C -0.154034 16 H 0.129792 17 H 0.130957 18 C -0.141661 19 H 0.095059 20 H 0.099522 21 C -0.141661 22 H 0.095059 23 H 0.099522 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.316863 2 O -0.259972 3 C 0.316863 4 C 0.042496 5 C 0.042496 8 O -0.235928 9 O -0.235928 10 C -0.023287 11 C -0.023077 14 C -0.023287 15 C -0.023077 18 C 0.052920 21 C 0.052920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6676 Y= 3.2032 Z= 0.0000 Tot= 4.1685 N-N= 4.606088234392D+02 E-N=-8.233783466621D+02 KE=-4.696830822222D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.297 -25.119 43.685 0.000 0.000 114.255 This type of calculation cannot be archived. AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 11:29:49 2015.