Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=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 -2.66254 0.72755 0. C -4.74196 0.47786 0.26081 H -2.75269 1.45019 0.8215 H -5.33792 0.95461 1.04732 C -4.57329 -0.97736 0.48938 C -1.50729 -0.18438 0.19533 O -4.32228 -1.54434 1.52844 O -0.69099 -0.16657 1.08621 O -1.45202 -1.11577 -0.82061 O -4.84198 -1.66426 -0.67434 C -0.36872 -2.08201 -0.74875 H 0.59331 -1.56017 -0.72026 H -0.4964 -2.70217 0.14475 H -0.49863 -2.65523 -1.67197 C -4.66696 -3.10685 -0.63045 H -5.24079 -3.44618 -1.49869 H -3.59863 -3.32102 -0.73531 H -5.05957 -3.51611 0.30714 C -3.23397 0.9647 -1.27971 H -2.72232 0.92048 -2.22636 C -4.58516 1.11944 -1.00089 H -5.3373 1.68282 -1.52352 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 =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662539 0.727554 0.000000 2 6 0 -4.741962 0.477862 0.260814 3 1 0 -2.752694 1.450192 0.821503 4 1 0 -5.337916 0.954614 1.047315 5 6 0 -4.573290 -0.977356 0.489379 6 6 0 -1.507286 -0.184384 0.195331 7 8 0 -4.322277 -1.544344 1.528437 8 8 0 -0.690990 -0.166566 1.086212 9 8 0 -1.452016 -1.115768 -0.820613 10 8 0 -4.841984 -1.664265 -0.674342 11 6 0 -0.368725 -2.082007 -0.748748 12 1 0 0.593308 -1.560174 -0.720257 13 1 0 -0.496404 -2.702168 0.144745 14 1 0 -0.498626 -2.655234 -1.671974 15 6 0 -4.666965 -3.106854 -0.630445 16 1 0 -5.240789 -3.446177 -1.498692 17 1 0 -3.598631 -3.321022 -0.735307 18 1 0 -5.059566 -3.516113 0.307135 19 6 0 -3.233968 0.964701 -1.279710 20 1 0 -2.722321 0.920477 -2.226361 21 6 0 -4.585158 1.119440 -1.000886 22 1 0 -5.337297 1.682822 -1.523522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110538 0.000000 3 H 1.097816 2.284072 0.000000 4 H 2.882025 1.095919 2.641962 0.000000 5 C 2.607140 1.482684 3.052518 2.151384 0.000000 6 C 1.484720 3.302421 2.148248 4.086186 3.180511 7 O 3.201932 2.423287 3.454069 2.740035 1.210010 8 O 2.422047 4.184130 2.633363 4.780427 4.010716 9 O 2.353000 3.812202 3.312470 4.782871 3.387859 10 O 3.305377 2.339493 4.037639 3.173102 1.377783 11 C 3.703490 5.166948 4.541522 6.094241 4.520130 12 H 4.043885 5.794929 4.757631 6.680411 5.338224 13 H 4.059074 5.305735 4.773986 6.134079 4.440129 14 H 4.349859 5.617638 5.305919 6.621500 4.908117 15 C 4.372399 3.694612 5.151626 4.445287 2.407809 16 H 5.129667 4.329292 5.962244 5.085130 3.239299 17 H 4.219942 4.090352 5.089573 4.948123 2.818259 18 H 4.883521 4.006851 5.500038 4.540126 2.591325 19 C 1.421417 2.210039 2.209620 3.137155 2.948736 20 H 2.235504 3.234331 3.093703 4.190401 3.795142 21 C 2.202683 1.424113 2.605460 2.188365 2.572467 22 H 3.223040 2.233877 3.497632 2.671982 3.422283 6 7 8 9 10 6 C 0.000000 7 O 3.398652 0.000000 8 O 1.208439 3.908974 0.000000 9 O 1.379374 3.733646 2.261886 0.000000 10 O 3.750545 2.266431 4.751148 3.437168 0.000000 11 C 2.405947 4.594042 2.672049 1.453376 4.493338 12 H 2.672750 5.405539 2.618185 2.095452 5.436483 13 H 2.713610 4.229948 2.711734 2.088486 4.542269 14 H 3.257196 5.108524 3.719955 2.000931 4.565309 15 C 4.382500 2.687195 5.234557 3.786355 1.453830 16 H 5.239089 3.691090 6.175617 4.499489 2.003449 17 H 3.883080 2.967286 4.660783 3.078697 2.072314 18 H 4.871510 2.433731 5.559756 4.477487 2.107126 19 C 2.545108 3.919874 3.652956 2.777494 3.140645 20 H 2.926025 4.767988 4.034986 2.781384 3.685461 21 C 3.550238 3.682706 4.601558 3.852951 2.814534 22 H 4.594551 4.556240 5.640844 4.839586 3.488471 11 12 13 14 15 11 C 0.000000 12 H 1.094819 0.000000 13 H 1.095094 1.799959 0.000000 14 H 1.094445 1.815831 1.817327 0.000000 15 C 4.420314 5.483681 4.261252 4.320161 0.000000 16 H 5.114722 6.180587 5.075788 4.810793 1.094654 17 H 3.459426 4.546775 3.283487 3.306153 1.094624 18 H 5.017523 6.069285 4.638030 5.045806 1.095758 19 C 4.215918 4.619093 4.792625 4.554108 4.364927 20 H 4.091169 4.406288 4.868306 4.247102 4.748472 21 C 5.300108 5.837430 5.712711 5.603416 4.243286 22 H 6.281793 6.806933 6.741328 6.500270 4.918122 16 17 18 19 20 16 H 0.000000 17 H 1.815242 0.000000 18 H 1.816244 1.805291 0.000000 19 C 4.850889 4.335525 5.092011 0.000000 20 H 5.093118 4.580554 5.618242 1.076980 0.000000 21 C 4.639237 4.556476 4.839869 1.388309 2.238646 22 H 5.129967 5.355623 5.518819 2.235875 2.813050 21 22 21 C 0.000000 22 H 1.075296 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1884964 0.8064477 0.6452077 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8622538605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148448338780 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 0.9963 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.47D-04 Max=6.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.33D-04 Max=2.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.69D-05 Max=4.27D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.47D-06 Max=5.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.09D-06 Max=1.32D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.57D-07 Max=2.75D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.12D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=1.74D-08 NDo= 69 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 -- -1.18398 -1.18231 -1.13268 -1.12215 -1.11437 Alpha occ. eigenvalues -- -0.99144 -0.96201 -0.90275 -0.87991 -0.79412 Alpha occ. eigenvalues -- -0.76542 -0.71652 -0.66308 -0.64022 -0.62687 Alpha occ. eigenvalues -- -0.61919 -0.61036 -0.60348 -0.58503 -0.54967 Alpha occ. eigenvalues -- -0.53849 -0.52766 -0.52437 -0.51922 -0.50312 Alpha occ. eigenvalues -- -0.48269 -0.47949 -0.42507 -0.41914 -0.41601 Alpha occ. eigenvalues -- -0.40965 -0.38412 -0.37891 Alpha virt. eigenvalues -- -0.05324 -0.00291 0.02956 0.03858 0.04341 Alpha virt. eigenvalues -- 0.05013 0.10703 0.10780 0.12582 0.12712 Alpha virt. eigenvalues -- 0.13141 0.13354 0.16596 0.17101 0.17566 Alpha virt. eigenvalues -- 0.18288 0.18494 0.18943 0.19114 0.19196 Alpha virt. eigenvalues -- 0.19392 0.19916 0.20367 0.20520 0.20820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.244021 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200046 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.802640 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.822371 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.384809 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.394551 7 O 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.511039 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.490711 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.428047 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.417844 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177964 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850002 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 O 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 0.848774 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844882 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179377 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844587 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852228 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844834 19 C 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.071475 0.000000 0.000000 0.000000 20 H 0.000000 0.827859 0.000000 0.000000 21 C 0.000000 0.000000 4.131549 0.000000 22 H 0.000000 0.000000 0.000000 0.830391 Mulliken charges: 1 1 C -0.244021 2 C -0.200046 3 H 0.197360 4 H 0.177629 5 C 0.615191 6 C 0.605449 7 O -0.511039 8 O -0.490711 9 O -0.428047 10 O -0.417844 11 C -0.177964 12 H 0.149998 13 H 0.151226 14 H 0.155118 15 C -0.179377 16 H 0.155413 17 H 0.147772 18 H 0.155166 19 C -0.071475 20 H 0.172141 21 C -0.131549 22 H 0.169609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046661 2 C -0.022417 5 C 0.615191 6 C 0.605449 7 O -0.511039 8 O -0.490711 9 O -0.428047 10 O -0.417844 11 C 0.278378 15 C 0.278974 19 C 0.100666 21 C 0.038060 APT charges: 1 1 C -0.244021 2 C -0.200046 3 H 0.197360 4 H 0.177629 5 C 0.615191 6 C 0.605449 7 O -0.511039 8 O -0.490711 9 O -0.428047 10 O -0.417844 11 C -0.177964 12 H 0.149998 13 H 0.151226 14 H 0.155118 15 C -0.179377 16 H 0.155413 17 H 0.147772 18 H 0.155166 19 C -0.071475 20 H 0.172141 21 C -0.131549 22 H 0.169609 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046661 2 C -0.022417 5 C 0.615191 6 C 0.605449 7 O -0.511039 8 O -0.490711 9 O -0.428047 10 O -0.417844 11 C 0.278378 15 C 0.278974 19 C 0.100666 21 C 0.038060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1412 Y= 0.1520 Z= -3.4611 Tot= 3.6475 N-N= 4.308622538605D+02 E-N=-7.770379341919D+02 KE=-3.967642355331D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.205 -7.084 49.619 9.839 -0.871 76.696 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007826 0.000001916 0.000002029 2 6 -0.000009031 0.000001666 -0.000007493 3 1 0.000000773 -0.000001026 0.000001814 4 1 0.000000858 -0.000000175 0.000000143 5 6 0.000002372 0.000000637 0.000000804 6 6 0.000001776 0.000001331 0.000001230 7 8 -0.000000263 0.000000422 -0.000000186 8 8 -0.000001011 -0.000000835 -0.000000407 9 8 0.000000119 -0.000000465 0.000001655 10 8 -0.000000655 0.000000054 -0.000000469 11 6 -0.000000065 -0.000000359 -0.000001309 12 1 -0.000000218 0.000000257 -0.000000241 13 1 -0.000000342 0.000000213 -0.000000059 14 1 0.000000620 -0.000000269 0.000000334 15 6 0.000000093 -0.000000002 0.000000308 16 1 -0.000000066 0.000000107 0.000000071 17 1 0.000000205 -0.000000397 -0.000000177 18 1 0.000000188 -0.000000025 -0.000000057 19 6 0.000002943 -0.000004015 -0.000004489 20 1 -0.000000089 0.000000651 -0.000001258 21 6 -0.000005923 0.000000831 0.000007268 22 1 -0.000000113 -0.000000520 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009031 RMS 0.000002378 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 0.1769 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 0.449733 1.440539 0.116038 2 6 0 -1.655787 1.188031 0.379018 3 1 0 0.334712 2.143518 0.951965 4 1 0 -2.263970 1.657178 1.160600 5 6 0 -1.469719 -0.265092 0.611968 6 6 0 1.599643 0.528148 0.315656 7 8 0 -1.219230 -0.833031 1.650402 8 8 0 2.412731 0.543472 1.209107 9 8 0 1.651293 -0.405480 -0.698675 10 8 0 -1.738992 -0.953258 -0.552092 11 6 0 2.734014 -1.371863 -0.626723 12 1 0 3.696175 -0.850203 -0.598193 13 1 0 2.606277 -1.991866 0.266893 14 1 0 2.604281 -1.945305 -1.549805 15 6 0 -1.564214 -2.395880 -0.508197 16 1 0 -2.138149 -2.735118 -1.376398 17 1 0 -0.495945 -2.610334 -0.613048 18 1 0 -1.956878 -2.805050 0.429378 19 6 0 -0.128118 1.671084 -1.154117 20 1 0 0.375006 1.615502 -2.105513 21 6 0 -1.484368 1.831323 -0.872529 22 1 0 -2.227102 2.410554 -1.393141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136851 0.000000 3 H 1.098264 2.281076 0.000000 4 H 2.915858 1.095836 2.652019 0.000000 5 C 2.615228 1.483392 3.028691 2.151035 0.000000 6 C 1.481417 3.322241 2.148106 4.112924 3.184025 7 O 3.210737 2.427281 3.429635 2.744545 1.209812 8 O 2.419274 4.202064 2.635229 4.807726 4.010457 9 O 2.348465 3.825895 3.309892 4.800078 3.387950 10 O 3.311673 2.336452 4.019012 3.165958 1.378810 11 C 3.698546 5.180244 4.539473 6.111421 4.520030 12 H 4.036956 5.809719 4.760755 6.701018 5.337912 13 H 4.056457 5.318788 4.767676 6.150898 4.440109 14 H 4.345233 5.629061 5.303609 6.635062 4.908549 15 C 4.377644 3.693231 5.132653 4.438674 2.409141 16 H 5.134259 4.324958 5.944527 5.073899 3.240591 17 H 4.223203 4.093533 5.073299 4.948071 2.819408 18 H 4.890295 4.004733 5.478394 4.532159 2.592692 19 C 1.414339 2.217570 2.207484 3.149599 2.944100 20 H 2.229682 3.237244 3.102997 4.199217 3.784752 21 C 2.206971 1.417596 2.595245 2.184427 2.568833 22 H 3.222421 2.227445 3.483349 2.662804 3.428290 6 7 8 9 10 6 C 0.000000 7 O 3.402999 0.000000 8 O 1.208139 3.909046 0.000000 9 O 1.379564 3.733747 2.262726 0.000000 10 O 3.754202 2.266183 4.751718 3.437380 0.000000 11 C 2.405186 4.593885 2.672452 1.453052 4.493171 12 H 2.670285 5.405338 2.618376 2.095094 5.436339 13 H 2.714067 4.229834 2.711672 2.088286 4.542115 14 H 3.256872 5.108592 3.720523 2.000917 4.565480 15 C 4.386190 2.687203 5.234979 3.786483 1.453834 16 H 5.242427 3.691052 6.176122 4.499599 2.003455 17 H 3.886393 2.967348 4.661237 3.078854 2.072386 18 H 4.875652 2.433902 5.560040 4.477648 2.107105 19 C 2.540018 3.914900 3.648595 2.772336 3.137598 20 H 2.923035 4.758550 4.035873 2.773530 3.671598 21 C 3.552629 3.678894 4.602080 3.855630 2.814499 22 H 4.594281 4.560680 5.637884 4.842961 3.501549 11 12 13 14 15 11 C 0.000000 12 H 1.094850 0.000000 13 H 1.095112 1.799902 0.000000 14 H 1.094416 1.815777 1.817296 0.000000 15 C 4.420116 5.483512 4.261101 4.320221 0.000000 16 H 5.114533 6.180440 5.075668 4.810875 1.094649 17 H 3.459282 4.546663 3.283379 3.306233 1.094615 18 H 5.017354 6.069129 4.637893 5.045839 1.095742 19 C 4.210638 4.614234 4.786793 4.549817 4.361168 20 H 4.083637 4.402485 4.860040 4.237667 4.733200 21 C 5.302412 5.839852 5.713881 5.607020 4.243626 22 H 6.285439 6.808060 6.745262 6.506943 4.931973 16 17 18 19 20 16 H 0.000000 17 H 1.815244 0.000000 18 H 1.816198 1.805240 0.000000 19 C 4.848119 4.331120 5.087985 0.000000 20 H 5.076954 4.565491 5.603984 1.077672 0.000000 21 C 4.640442 4.557700 4.838820 1.394411 2.241450 22 H 5.146468 5.367939 5.531466 2.238232 2.812569 21 22 21 C 0.000000 22 H 1.076196 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1896398 0.8054036 0.6444191 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8098977612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 5.862617 1.342897 0.231360 Rot= 1.000000 -0.000037 0.000038 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148732187368 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9963 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.48D-04 Max=5.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.33D-04 Max=2.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.66D-05 Max=4.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.25D-06 Max=5.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.74D-07 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.14D-07 Max=2.62D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=5.53D-08 Max=7.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.71D-09 Max=1.05D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.67D-09 Max=1.64D-08 NDo= 69 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 0.003810259 0.001116286 -0.002301759 2 6 -0.006620478 -0.000207241 -0.001663661 3 1 -0.000456824 -0.000755529 0.000103401 4 1 -0.000962062 -0.000321732 -0.000371582 5 6 0.000293597 0.000669787 0.000241594 6 6 0.001794425 0.000786817 -0.000691273 7 8 0.000239104 0.000375192 -0.000098303 8 8 0.000583866 -0.000342442 0.000418351 9 8 0.000367841 -0.000202826 -0.000094009 10 8 0.000206308 0.000205475 0.000091354 11 6 0.000046639 -0.000214093 -0.000030352 12 1 0.000008374 -0.000023942 -0.000001855 13 1 0.000001813 -0.000012444 0.000001250 14 1 0.000009804 -0.000025090 0.000002518 15 6 0.000051145 0.000130571 0.000061330 16 1 0.000000198 0.000014167 0.000006433 17 1 0.000002438 0.000000531 0.000005037 18 1 0.000002077 0.000013844 0.000004805 19 6 0.001484445 -0.001768979 0.001332785 20 1 -0.000213569 -0.000526057 0.000007409 21 6 -0.000975451 0.000546474 0.002643861 22 1 0.000326049 0.000541231 0.000332665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006620478 RMS 0.001180308 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 = 0.000000687 at pt 1 Maximum DWI gradient std dev = 0.020404089 at pt 27 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 = 0.17690 NET REACTION COORDINATE UP TO THIS POINT = 0.17690 # 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 0.459199 1.442970 0.110053 2 6 0 -1.672031 1.187415 0.374927 3 1 0 0.320355 2.125451 0.959383 4 1 0 -2.293024 1.648497 1.150980 5 6 0 -1.468996 -0.263501 0.612532 6 6 0 1.604025 0.530058 0.313892 7 8 0 -1.218789 -0.832344 1.650252 8 8 0 2.413836 0.542842 1.209903 9 8 0 1.651975 -0.405841 -0.698837 10 8 0 -1.738619 -0.952888 -0.551921 11 6 0 2.734126 -1.372390 -0.626799 12 1 0 3.696421 -0.850915 -0.598247 13 1 0 2.606328 -1.992235 0.266936 14 1 0 2.604554 -1.946043 -1.549737 15 6 0 -1.564091 -2.395553 -0.508047 16 1 0 -2.138139 -2.734699 -1.376204 17 1 0 -0.495884 -2.610289 -0.612896 18 1 0 -1.956813 -2.804648 0.429516 19 6 0 -0.124736 1.666778 -1.150724 20 1 0 0.369498 1.599916 -2.106624 21 6 0 -1.486398 1.832616 -0.866103 22 1 0 -2.219160 2.427765 -1.384343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162777 0.000000 3 H 1.098371 2.278399 0.000000 4 H 2.949661 1.095668 2.663446 0.000000 5 C 2.623445 1.484195 3.004859 2.150509 0.000000 6 C 1.478372 3.341913 2.147031 4.139881 3.187849 7 O 3.219458 2.431319 3.405117 2.749151 1.209566 8 O 2.416714 4.219829 2.636299 4.835336 4.010415 9 O 2.344167 3.839329 3.306107 4.817172 3.388275 10 O 3.317943 2.333319 3.999948 3.158234 1.379819 11 C 3.693845 5.193291 4.536204 6.128499 4.520156 12 H 4.030286 5.824271 4.762645 6.721630 5.337844 13 H 4.054061 5.331621 4.760304 6.167667 4.440295 14 H 4.340836 5.640219 5.300029 6.648373 4.909192 15 C 4.382922 3.691741 5.113117 4.431484 2.410474 16 H 5.138875 4.320497 5.926231 5.061922 3.241857 17 H 4.226552 4.096543 5.056238 4.947548 2.820644 18 H 4.897083 4.002580 5.456384 4.523721 2.594010 19 C 1.407348 2.225202 2.204776 3.162223 2.939742 20 H 2.224036 3.239767 3.111109 4.207537 3.774413 21 C 2.211346 1.410993 2.585055 2.180177 2.565223 22 H 3.221280 2.221003 3.468946 2.653409 3.434118 6 7 8 9 10 6 C 0.000000 7 O 3.407385 0.000000 8 O 1.207805 3.909093 0.000000 9 O 1.379793 3.733820 2.263563 0.000000 10 O 3.757928 2.265904 4.752274 3.437582 0.000000 11 C 2.404441 4.593707 2.672858 1.452741 4.492998 12 H 2.667810 5.405125 2.618585 2.094748 5.436193 13 H 2.714550 4.229707 2.711615 2.088098 4.541952 14 H 3.256571 5.108641 3.721093 2.000915 4.565648 15 C 4.389959 2.687212 5.235400 3.786612 1.453845 16 H 5.245841 3.691015 6.176625 4.499707 2.003474 17 H 3.889773 2.967409 4.661684 3.079006 2.072458 18 H 4.879877 2.434103 5.560330 4.477813 2.107093 19 C 2.534925 3.909992 3.644192 2.767066 3.134619 20 H 2.920197 4.748965 4.036839 2.765804 3.657604 21 C 3.555243 3.675007 4.602731 3.858504 2.814491 22 H 4.593695 4.564847 5.634509 4.846125 3.514636 11 12 13 14 15 11 C 0.000000 12 H 1.094880 0.000000 13 H 1.095127 1.799849 0.000000 14 H 1.094387 1.815712 1.817262 0.000000 15 C 4.419913 5.483341 4.260945 4.320276 0.000000 16 H 5.114339 6.180287 5.075542 4.810949 1.094645 17 H 3.459126 4.546541 3.283263 3.306299 1.094610 18 H 5.017178 6.068973 4.637748 5.045862 1.095725 19 C 4.205250 4.609257 4.780883 4.545405 4.357443 20 H 4.076266 4.398885 4.851880 4.228407 4.717837 21 C 5.304917 5.842490 5.715213 5.610838 4.244013 22 H 6.288886 6.808949 6.748960 6.513507 4.945847 16 17 18 19 20 16 H 0.000000 17 H 1.815246 0.000000 18 H 1.816149 1.805190 0.000000 19 C 4.845372 4.326698 5.084026 0.000000 20 H 5.060696 4.550378 5.589626 1.078184 0.000000 21 C 4.641695 4.559017 4.837782 1.400941 2.244413 22 H 5.163106 5.380223 5.544101 2.240601 2.812148 21 22 21 C 0.000000 22 H 1.076901 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1908067 0.8043435 0.6436177 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7596311426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000425 -0.000276 0.000066 Rot= 1.000000 -0.000037 0.000038 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149557067374 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=5.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.33D-04 Max=2.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.65D-05 Max=3.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.06D-06 Max=4.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.27D-07 Max=8.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.95D-07 Max=2.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.76D-08 Max=6.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.49D-09 Max=9.65D-08 NDo= 69 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 0.007315320 0.002014718 -0.004460076 2 6 -0.012706005 -0.000525725 -0.003177544 3 1 -0.000879269 -0.001308451 0.000322231 4 1 -0.001892108 -0.000609342 -0.000693454 5 6 0.000470856 0.001253840 0.000454928 6 6 0.003492822 0.001509403 -0.001366349 7 8 0.000481232 0.000743863 -0.000169228 8 8 0.001165270 -0.000664353 0.000828142 9 8 0.000725697 -0.000380721 -0.000176347 10 8 0.000403342 0.000394261 0.000192628 11 6 0.000091395 -0.000421700 -0.000057262 12 1 0.000017223 -0.000048581 -0.000003745 13 1 0.000003685 -0.000025056 0.000002674 14 1 0.000017429 -0.000048961 0.000004153 15 6 0.000099792 0.000260819 0.000120210 16 1 0.000000840 0.000027891 0.000012540 17 1 0.000004167 0.000002782 0.000010120 18 1 0.000004000 0.000026887 0.000009149 19 6 0.002657751 -0.003373483 0.002538327 20 1 -0.000393692 -0.001014981 -0.000024303 21 6 -0.001668291 0.001098780 0.005013209 22 1 0.000588544 0.001088110 0.000619995 ------------------------------------------------------------------- Cartesian Forces: Max 0.012706005 RMS 0.002257663 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 = 0.000001585 at pt 18 Maximum DWI gradient std dev = 0.011446228 at pt 15 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 = 0.17684 NET REACTION COORDINATE UP TO THIS POINT = 0.35374 # 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 0.468556 1.445425 0.104216 2 6 0 -1.688268 1.186676 0.370793 3 1 0 0.306757 2.107209 0.966106 4 1 0 -2.322450 1.639435 1.140830 5 6 0 -1.468463 -0.261925 0.613122 6 6 0 1.608524 0.531988 0.312115 7 8 0 -1.218313 -0.831613 1.650094 8 8 0 2.414987 0.542198 1.210713 9 8 0 1.652685 -0.406201 -0.699004 10 8 0 -1.738227 -0.952510 -0.551732 11 6 0 2.734247 -1.372941 -0.626874 12 1 0 3.696692 -0.851681 -0.598310 13 1 0 2.606380 -1.992627 0.266979 14 1 0 2.604819 -1.946802 -1.549671 15 6 0 -1.563961 -2.395213 -0.507890 16 1 0 -2.138121 -2.734263 -1.376008 17 1 0 -0.495818 -2.610236 -0.612738 18 1 0 -1.956749 -2.804238 0.429656 19 6 0 -0.121402 1.662458 -1.147432 20 1 0 0.363802 1.584405 -2.107624 21 6 0 -1.488435 1.834015 -0.859649 22 1 0 -2.210888 2.445040 -1.375298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.188585 0.000000 3 H 1.098631 2.276379 0.000000 4 H 2.983608 1.095507 2.676204 0.000000 5 C 2.631743 1.485087 2.981409 2.150102 0.000000 6 C 1.475505 3.361681 2.145605 4.167225 3.191983 7 O 3.228028 2.435356 3.380880 2.754006 1.209309 8 O 2.414280 4.237632 2.636992 4.863345 4.010600 9 O 2.340052 3.852751 3.301718 4.834389 3.388814 10 O 3.324192 2.330163 3.980913 3.150279 1.380784 11 C 3.689314 5.206305 4.532299 6.145679 4.520478 12 H 4.023817 5.838823 4.763831 6.742428 5.337997 13 H 4.051788 5.344412 4.752441 6.184566 4.440663 14 H 4.336608 5.651324 5.295775 6.661672 4.910001 15 C 4.388200 3.690184 5.093530 4.424022 2.411784 16 H 5.143503 4.315952 5.907857 5.049524 3.243075 17 H 4.229944 4.099489 5.038964 4.946846 2.821938 18 H 4.903840 4.000367 5.434477 4.515057 2.595272 19 C 1.400634 2.233035 2.201855 3.175104 2.935537 20 H 2.218677 3.242180 3.118396 4.215617 3.764119 21 C 2.215818 1.404624 2.575020 2.176088 2.561722 22 H 3.219878 2.214824 3.454684 2.644304 3.439865 6 7 8 9 10 6 C 0.000000 7 O 3.411833 0.000000 8 O 1.207463 3.909128 0.000000 9 O 1.380040 3.733881 2.264417 0.000000 10 O 3.761743 2.265604 4.752847 3.437794 0.000000 11 C 2.403686 4.593512 2.673277 1.452434 4.492820 12 H 2.665307 5.404905 2.618823 2.094411 5.436054 13 H 2.715039 4.229567 2.711569 2.087918 4.541777 14 H 3.256263 5.108668 3.721677 2.000911 4.565802 15 C 4.393811 2.687231 5.235839 3.786754 1.453851 16 H 5.249334 3.690992 6.177145 4.499824 2.003495 17 H 3.893222 2.967475 4.662146 3.079168 2.072525 18 H 4.884198 2.434339 5.560644 4.477998 2.107076 19 C 2.529996 3.905094 3.639931 2.761852 3.131620 20 H 2.917542 4.739270 4.037935 2.758251 3.643524 21 C 3.558013 3.671151 4.603465 3.861478 2.814592 22 H 4.592933 4.568879 5.630895 4.849139 3.527749 11 12 13 14 15 11 C 0.000000 12 H 1.094910 0.000000 13 H 1.095141 1.799796 0.000000 14 H 1.094360 1.815645 1.817229 0.000000 15 C 4.419705 5.483169 4.260779 4.320313 0.000000 16 H 5.114134 6.180127 5.075403 4.811001 1.094643 17 H 3.458962 4.546413 3.283135 3.306349 1.094604 18 H 5.017002 6.068821 4.637598 5.045873 1.095708 19 C 4.199924 4.604375 4.775039 4.541017 4.353698 20 H 4.069094 4.395532 4.843868 4.219347 4.702422 21 C 5.307522 5.845238 5.716641 5.614751 4.244503 22 H 6.292176 6.809668 6.752483 6.519948 4.959733 16 17 18 19 20 16 H 0.000000 17 H 1.815247 0.000000 18 H 1.816099 1.805142 0.000000 19 C 4.842578 4.322268 5.080067 0.000000 20 H 5.044381 4.535267 5.575207 1.078649 0.000000 21 C 4.643047 4.560440 4.836839 1.407491 2.247338 22 H 5.179814 5.392474 5.556740 2.242835 2.811765 21 22 21 C 0.000000 22 H 1.077582 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919690 0.8032511 0.6427954 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7067750859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000419 -0.000280 0.000057 Rot= 1.000000 -0.000036 0.000038 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150862610669 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=5.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.32D-04 Max=2.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.64D-05 Max=3.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.94D-06 Max=4.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.07D-07 Max=8.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.88D-07 Max=2.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.65D-08 Max=6.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.46D-09 Max=9.11D-08 NDo= 69 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 0.010225844 0.002796369 -0.006174914 2 6 -0.017945997 -0.000911019 -0.004536922 3 1 -0.001176588 -0.001782811 0.000464110 4 1 -0.002720940 -0.000884182 -0.001008625 5 6 0.000438243 0.001745630 0.000660481 6 6 0.005069272 0.002148328 -0.001960069 7 8 0.000734303 0.001124685 -0.000244960 8 8 0.001732580 -0.000964054 0.001201761 9 8 0.001075140 -0.000533291 -0.000250250 10 8 0.000595895 0.000566697 0.000297546 11 6 0.000140882 -0.000627225 -0.000083596 12 1 0.000026803 -0.000074011 -0.000006626 13 1 0.000004836 -0.000037514 0.000003785 14 1 0.000024477 -0.000072017 0.000005805 15 6 0.000150634 0.000384241 0.000176291 16 1 0.000001969 0.000041218 0.000018067 17 1 0.000006454 0.000004686 0.000014647 18 1 0.000006194 0.000038817 0.000012965 19 6 0.003601029 -0.004771972 0.003486197 20 1 -0.000561258 -0.001425502 -0.000047611 21 6 -0.002263213 0.001670987 0.007089320 22 1 0.000833439 0.001561938 0.000882597 ------------------------------------------------------------------- Cartesian Forces: Max 0.017945997 RMS 0.003182040 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 = 0.000001985 at pt 14 Maximum DWI gradient std dev = 0.006714929 at pt 16 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 = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 0.53060 # 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 0.477791 1.447885 0.098577 2 6 0 -1.704541 1.185778 0.366618 3 1 0 0.294145 2.089029 0.972086 4 1 0 -2.352340 1.629949 1.130086 5 6 0 -1.468170 -0.260367 0.613733 6 6 0 1.613180 0.533940 0.310313 7 8 0 -1.217794 -0.830818 1.649924 8 8 0 2.416208 0.541532 1.211547 9 8 0 1.653439 -0.406561 -0.699174 10 8 0 -1.737813 -0.952124 -0.551525 11 6 0 2.734382 -1.373528 -0.626953 12 1 0 3.696998 -0.852517 -0.598390 13 1 0 2.606429 -1.993046 0.267021 14 1 0 2.605083 -1.947598 -1.549607 15 6 0 -1.563819 -2.394857 -0.507727 16 1 0 -2.138093 -2.733806 -1.375810 17 1 0 -0.495742 -2.610179 -0.612576 18 1 0 -1.956677 -2.803815 0.429798 19 6 0 -0.118196 1.658121 -1.144262 20 1 0 0.357879 1.569026 -2.108526 21 6 0 -1.490430 1.835556 -0.853182 22 1 0 -2.202274 2.462371 -1.366004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214299 0.000000 3 H 1.099004 2.275347 0.000000 4 H 3.017748 1.095360 2.690651 0.000000 5 C 2.640128 1.486026 2.958688 2.149807 0.000000 6 C 1.472832 3.381617 2.143851 4.195070 3.196514 7 O 3.236383 2.439356 3.357221 2.759130 1.209047 8 O 2.411978 4.255530 2.637279 4.891865 4.011086 9 O 2.336135 3.866199 3.296781 4.851787 3.389623 10 O 3.330402 2.326955 3.962178 3.142062 1.381688 11 C 3.684965 5.219318 4.527801 6.163019 4.521048 12 H 4.017575 5.853419 4.764294 6.763487 5.338431 13 H 4.049627 5.357174 4.744167 6.201643 4.441255 14 H 4.332573 5.662405 5.290910 6.675002 4.911027 15 C 4.393455 3.688527 5.074162 4.416250 2.413063 16 H 5.148127 4.311283 5.889664 5.036643 3.244223 17 H 4.233366 4.102354 5.021716 4.945959 2.823308 18 H 4.910529 3.998052 5.412966 4.506131 2.596459 19 C 1.394292 2.241062 2.198781 3.188237 2.931480 20 H 2.213675 3.244502 3.124841 4.223459 3.753909 21 C 2.220366 1.398559 2.565260 2.172214 2.558364 22 H 3.218218 2.208938 3.440663 2.635510 3.445515 6 7 8 9 10 6 C 0.000000 7 O 3.416362 0.000000 8 O 1.207118 3.909154 0.000000 9 O 1.380300 3.733930 2.265293 0.000000 10 O 3.765674 2.265284 4.753453 3.438027 0.000000 11 C 2.402914 4.593299 2.673718 1.452129 4.492639 12 H 2.662763 5.404680 2.619097 2.094079 5.435926 13 H 2.715526 4.229406 2.711531 2.087740 4.541583 14 H 3.255950 5.108678 3.722286 2.000914 4.565949 15 C 4.397768 2.687268 5.236305 3.786915 1.453848 16 H 5.252925 3.690987 6.177695 4.499958 2.003513 17 H 3.896763 2.967556 4.662634 3.079352 2.072586 18 H 4.888636 2.434620 5.560989 4.478207 2.107049 19 C 2.525319 3.900181 3.635906 2.756757 3.128558 20 H 2.915127 4.729476 4.039225 2.750944 3.629377 21 C 3.560943 3.667345 4.604283 3.864547 2.814845 22 H 4.592012 4.572758 5.627057 4.852006 3.540886 11 12 13 14 15 11 C 0.000000 12 H 1.094941 0.000000 13 H 1.095155 1.799745 0.000000 14 H 1.094334 1.815570 1.817197 0.000000 15 C 4.419487 5.482994 4.260593 4.320335 0.000000 16 H 5.113919 6.179961 5.075245 4.811034 1.094644 17 H 3.458788 4.546278 3.282988 3.306381 1.094598 18 H 5.016820 6.068671 4.637432 5.045870 1.095690 19 C 4.194724 4.599673 4.769311 4.536714 4.349901 20 H 4.062198 4.392505 4.836068 4.210578 4.686988 21 C 5.310220 5.848082 5.718156 5.618762 4.245129 22 H 6.295307 6.810222 6.755823 6.526272 4.973624 16 17 18 19 20 16 H 0.000000 17 H 1.815248 0.000000 18 H 1.816049 1.805095 0.000000 19 C 4.839693 4.317825 5.076077 0.000000 20 H 5.028033 4.520209 5.560755 1.079069 0.000000 21 C 4.644532 4.562001 4.836030 1.413943 2.250150 22 H 5.196583 5.404689 5.569375 2.244853 2.811368 21 22 21 C 0.000000 22 H 1.078242 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1931227 0.8021183 0.6419474 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6501800652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000412 -0.000283 0.000047 Rot= 1.000000 -0.000035 0.000038 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152568518810 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.47D-04 Max=5.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=2.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.64D-05 Max=2.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.88D-06 Max=4.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.23D-07 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.07D-07 Max=2.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.83D-08 Max=6.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.33D-09 Max=9.95D-08 NDo= 69 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 0.012460507 0.003405962 -0.007370209 2 6 -0.022223239 -0.001359893 -0.005651189 3 1 -0.001341445 -0.002141062 0.000531989 4 1 -0.003420931 -0.001134409 -0.001304528 5 6 0.000190337 0.002127172 0.000834247 6 6 0.006485245 0.002677718 -0.002463117 7 8 0.000994911 0.001518855 -0.000321023 8 8 0.002287793 -0.001236234 0.001532390 9 8 0.001420155 -0.000657210 -0.000314595 10 8 0.000779587 0.000710488 0.000399203 11 6 0.000197181 -0.000830159 -0.000109792 12 1 0.000037591 -0.000100757 -0.000010363 13 1 0.000005538 -0.000049859 0.000004618 14 1 0.000030184 -0.000093972 0.000007013 15 6 0.000205124 0.000497719 0.000227543 16 1 0.000003719 0.000053576 0.000022884 17 1 0.000009209 0.000006394 0.000018652 18 1 0.000008748 0.000049588 0.000016370 19 6 0.004202104 -0.005909606 0.004148005 20 1 -0.000711829 -0.001742819 -0.000061003 21 6 -0.002672984 0.002263961 0.008755969 22 1 0.001052496 0.001944545 0.001106938 ------------------------------------------------------------------- Cartesian Forces: Max 0.022223239 RMS 0.003924635 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 = 0.000002125 at pt 19 Maximum DWI gradient std dev = 0.004927353 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 = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 0.70746 # 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 0.486889 1.450326 0.093178 2 6 0 -1.720885 1.184699 0.362414 3 1 0 0.282682 2.071148 0.977301 4 1 0 -2.382752 1.620013 1.118694 5 6 0 -1.468162 -0.258827 0.614356 6 6 0 1.618023 0.535913 0.308480 7 8 0 -1.217220 -0.829939 1.649741 8 8 0 2.417521 0.540836 1.212408 9 8 0 1.654253 -0.406922 -0.699349 10 8 0 -1.737372 -0.951732 -0.551300 11 6 0 2.734538 -1.374162 -0.627037 12 1 0 3.697350 -0.853448 -0.598492 13 1 0 2.606475 -1.993501 0.267061 14 1 0 2.605347 -1.948446 -1.549545 15 6 0 -1.563660 -2.394483 -0.507556 16 1 0 -2.138053 -2.733324 -1.375606 17 1 0 -0.495653 -2.610118 -0.612409 18 1 0 -1.956593 -2.803375 0.429945 19 6 0 -0.115193 1.653770 -1.141225 20 1 0 0.351706 1.553834 -2.109329 21 6 0 -1.492334 1.837269 -0.846720 22 1 0 -2.193306 2.479732 -1.356485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239935 0.000000 3 H 1.099452 2.275556 0.000000 4 H 3.052101 1.095229 2.707038 0.000000 5 C 2.648595 1.486980 2.937000 2.149621 0.000000 6 C 1.470364 3.401785 2.141823 4.223497 3.201517 7 O 3.244454 2.443287 3.334394 2.764551 1.208785 8 O 2.409811 4.273576 2.637171 4.920979 4.011940 9 O 2.332425 3.879711 3.291382 4.869411 3.390757 10 O 3.336551 2.323678 3.943988 3.133571 1.382514 11 C 3.680811 5.232359 4.522794 6.180560 4.521915 12 H 4.011589 5.868105 4.764068 6.784864 5.339203 13 H 4.047570 5.369924 4.735591 6.218935 4.442113 14 H 4.328747 5.673488 5.285533 6.688388 4.912306 15 C 4.398658 3.686748 5.055259 4.408149 2.414298 16 H 5.152725 4.306466 5.871889 5.023241 3.245279 17 H 4.236796 4.105131 5.004721 4.944883 2.824764 18 H 4.917112 3.995604 5.392117 4.496926 2.597556 19 C 1.388395 2.249268 2.195600 3.201593 2.927562 20 H 2.209078 3.246754 3.130441 4.231049 3.743812 21 C 2.224962 1.392871 2.555862 2.168616 2.555180 22 H 3.216309 2.203386 3.426953 2.627073 3.451051 6 7 8 9 10 6 C 0.000000 7 O 3.420984 0.000000 8 O 1.206776 3.909172 0.000000 9 O 1.380568 3.733969 2.266195 0.000000 10 O 3.769746 2.264944 4.754110 3.438293 0.000000 11 C 2.402121 4.593070 2.674187 1.451826 4.492457 12 H 2.660173 5.404452 2.619418 2.093753 5.435816 13 H 2.716005 4.229222 2.711503 2.087560 4.541366 14 H 3.255627 5.108669 3.722928 2.000927 4.566086 15 C 4.401845 2.687331 5.236810 3.787103 1.453830 16 H 5.256631 3.691007 6.178285 4.500118 2.003521 17 H 3.900406 2.967662 4.663159 3.079566 2.072642 18 H 4.893207 2.434959 5.561373 4.478449 2.107008 19 C 2.520970 3.895223 3.632196 2.751844 3.125399 20 H 2.912993 4.719588 4.040755 2.743946 3.615186 21 C 3.564034 3.663605 4.605184 3.867702 2.815287 22 H 4.590944 4.576468 5.623011 4.854720 3.554032 11 12 13 14 15 11 C 0.000000 12 H 1.094972 0.000000 13 H 1.095168 1.799698 0.000000 14 H 1.094309 1.815487 1.817165 0.000000 15 C 4.419258 5.482817 4.260380 4.320336 0.000000 16 H 5.113690 6.179788 5.075061 4.811043 1.094647 17 H 3.458603 4.546136 3.282816 3.306393 1.094592 18 H 5.016630 6.068523 4.637242 5.045848 1.095672 19 C 4.189717 4.595235 4.763752 4.532551 4.346027 20 H 4.055644 4.389872 4.828541 4.202169 4.671565 21 C 5.313003 5.851017 5.719750 5.622863 4.245921 22 H 6.298273 6.810615 6.758965 6.532465 4.987495 16 17 18 19 20 16 H 0.000000 17 H 1.815249 0.000000 18 H 1.815998 1.805047 0.000000 19 C 4.836682 4.313367 5.072028 0.000000 20 H 5.011685 4.505251 5.546299 1.079448 0.000000 21 C 4.646180 4.563718 4.835389 1.420184 2.252776 22 H 5.213384 5.416848 5.581988 2.246576 2.810898 21 22 21 C 0.000000 22 H 1.078879 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1942635 0.8009380 0.6410690 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5887864632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000403 -0.000284 0.000035 Rot= 1.000000 -0.000034 0.000038 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154586161920 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.45D-04 Max=5.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.30D-04 Max=1.88D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.63D-05 Max=2.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.85D-06 Max=5.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=1.14D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.13D-07 Max=2.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=4.82D-08 Max=6.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.83D-09 Max=1.01D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=9.56D-09 NDo= 69 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 0.014011242 0.003819163 -0.008052165 2 6 -0.025513211 -0.001850127 -0.006502072 3 1 -0.001381083 -0.002365996 0.000537124 4 1 -0.003979672 -0.001351753 -0.001572171 5 6 -0.000255284 0.002395999 0.000964502 6 6 0.007714161 0.003087707 -0.002871376 7 8 0.001256672 0.001925373 -0.000394822 8 8 0.002830389 -0.001477881 0.001813384 9 8 0.001764349 -0.000750419 -0.000368052 10 8 0.000949086 0.000818250 0.000489724 11 6 0.000261382 -0.001030492 -0.000136958 12 1 0.000049718 -0.000128911 -0.000014918 13 1 0.000005695 -0.000061982 0.000005172 14 1 0.000034446 -0.000114866 0.000007742 15 6 0.000264010 0.000598248 0.000272875 16 1 0.000006233 0.000064497 0.000026946 17 1 0.000012546 0.000007888 0.000022196 18 1 0.000011832 0.000059036 0.000019430 19 6 0.004429787 -0.006769786 0.004544653 20 1 -0.000841932 -0.001963623 -0.000065476 21 6 -0.002868530 0.002860257 0.009987967 22 1 0.001238163 0.002229417 0.001286296 ------------------------------------------------------------------- Cartesian Forces: Max 0.025513211 RMS 0.004481552 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 = 0.000002054 at pt 29 Maximum DWI gradient std dev = 0.003957008 at pt 24 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 = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 0.88431 # 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 0.495827 1.452723 0.088052 2 6 0 -1.737319 1.183419 0.358185 3 1 0 0.272500 2.053807 0.981747 4 1 0 -2.413703 1.609614 1.106602 5 6 0 -1.468482 -0.257309 0.614984 6 6 0 1.623077 0.537904 0.306610 7 8 0 -1.216584 -0.828958 1.649542 8 8 0 2.418950 0.540106 1.213300 9 8 0 1.655145 -0.407282 -0.699529 10 8 0 -1.736901 -0.951339 -0.551059 11 6 0 2.734721 -1.374856 -0.627131 12 1 0 3.697761 -0.854497 -0.598619 13 1 0 2.606515 -1.993998 0.267101 14 1 0 2.605609 -1.949358 -1.549485 15 6 0 -1.563479 -2.394090 -0.507376 16 1 0 -2.137996 -2.732818 -1.375395 17 1 0 -0.495545 -2.610052 -0.612234 18 1 0 -1.956493 -2.802915 0.430099 19 6 0 -0.112455 1.649408 -1.138320 20 1 0 0.345262 1.538885 -2.110033 21 6 0 -1.494110 1.839173 -0.840275 22 1 0 -2.183988 2.497082 -1.346764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.265489 0.000000 3 H 1.099940 2.277230 0.000000 4 H 3.086653 1.095110 2.725543 0.000000 5 C 2.657137 1.487924 2.916641 2.149543 0.000000 6 C 1.468112 3.422223 2.139587 4.252546 3.207054 7 O 3.252179 2.447127 3.312651 2.770290 1.208530 8 O 2.407791 4.291812 2.636695 4.950734 4.013226 9 O 2.328931 3.893315 3.285629 4.887280 3.392268 10 O 3.342612 2.320327 3.926588 3.124801 1.383250 11 C 3.676864 5.245451 4.517383 6.198319 4.523126 12 H 4.005891 5.882914 4.763214 6.806586 5.340368 13 H 4.045608 5.382673 4.726846 6.236455 4.443277 14 H 4.325144 5.684587 5.279761 6.701835 4.913876 15 C 4.403776 3.684832 5.037072 4.399710 2.415480 16 H 5.157272 4.301483 5.854775 5.009295 3.246228 17 H 4.240208 4.107815 4.988212 4.943613 2.826317 18 H 4.923548 3.993003 5.372195 4.487439 2.598547 19 C 1.382997 2.257622 2.192353 3.215121 2.923774 20 H 2.204920 3.248939 3.135210 4.238353 3.733858 21 C 2.229570 1.387613 2.546908 2.165336 2.552190 22 H 3.214155 2.198198 3.413618 2.619040 3.456454 6 7 8 9 10 6 C 0.000000 7 O 3.425704 0.000000 8 O 1.206444 3.909188 0.000000 9 O 1.380840 3.734002 2.267125 0.000000 10 O 3.773976 2.264587 4.754837 3.438607 0.000000 11 C 2.401306 4.592826 2.674691 1.451524 4.492277 12 H 2.657543 5.404227 2.619795 2.093434 5.435733 13 H 2.716475 4.229012 2.711486 2.087378 4.541122 14 H 3.255293 5.108643 3.723608 2.000952 4.566213 15 C 4.406052 2.687428 5.237363 3.787330 1.453793 16 H 5.260459 3.691060 6.178926 4.500314 2.003515 17 H 3.904160 2.967798 4.663728 3.079819 2.072689 18 H 4.897922 2.435367 5.561807 4.478733 2.106947 19 C 2.517009 3.890190 3.628868 2.747166 3.122112 20 H 2.911175 4.709612 4.042560 2.737313 3.600974 21 C 3.567282 3.659936 4.606168 3.870940 2.815945 22 H 4.589746 4.579984 5.618783 4.857282 3.567161 11 12 13 14 15 11 C 0.000000 12 H 1.095004 0.000000 13 H 1.095182 1.799653 0.000000 14 H 1.094286 1.815396 1.817135 0.000000 15 C 4.419016 5.482638 4.260134 4.320310 0.000000 16 H 5.113446 6.179606 5.074843 4.811020 1.094653 17 H 3.458403 4.545985 3.282611 3.306376 1.094586 18 H 5.016430 6.068376 4.637020 5.045799 1.095654 19 C 4.184960 4.591140 4.758405 4.528582 4.342054 20 H 4.049494 4.387699 4.821337 4.194190 4.656189 21 C 5.315865 5.854040 5.721416 5.627046 4.246898 22 H 6.301069 6.810857 6.761899 6.538515 5.001316 16 17 18 19 20 16 H 0.000000 17 H 1.815250 0.000000 18 H 1.815948 1.804999 0.000000 19 C 4.833521 4.308890 5.067899 0.000000 20 H 4.995368 4.490439 5.531869 1.079790 0.000000 21 C 4.648014 4.565604 4.834938 1.426118 2.255160 22 H 5.230180 5.428922 5.594547 2.247943 2.810307 21 22 21 C 0.000000 22 H 1.079494 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1953892 0.7997051 0.6401567 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5217313993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000394 -0.000282 0.000023 Rot= 1.000000 -0.000032 0.000038 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.156828923137 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=5.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.28D-04 Max=1.76D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.61D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.83D-06 Max=6.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=1.13D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.07D-07 Max=2.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.60D-08 Max=5.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.22D-09 Max=1.02D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.72D-08 NDo= 69 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 0.014929123 0.004037525 -0.008287835 2 6 -0.027865349 -0.002349718 -0.007111910 3 1 -0.001315949 -0.002458106 0.000496274 4 1 -0.004396435 -0.001531611 -0.001806612 5 6 -0.000863047 0.002559985 0.001048066 6 6 0.008740170 0.003380000 -0.003185209 7 8 0.001510934 0.002341555 -0.000464766 8 8 0.003357371 -0.001687263 0.002038487 9 8 0.002110135 -0.000812189 -0.000410302 10 8 0.001098528 0.000886180 0.000561668 11 6 0.000333764 -0.001227991 -0.000165692 12 1 0.000063185 -0.000158415 -0.000020182 13 1 0.000005284 -0.000073797 0.000005458 14 1 0.000037169 -0.000134710 0.000008005 15 6 0.000327379 0.000682948 0.000311806 16 1 0.000009630 0.000073486 0.000030267 17 1 0.000016566 0.000009265 0.000025387 18 1 0.000015613 0.000066968 0.000022164 19 6 0.004317174 -0.007363576 0.004729452 20 1 -0.000949947 -0.002094618 -0.000062344 21 6 -0.002867187 0.003434464 0.010818093 22 1 0.001385889 0.002419620 0.001419728 ------------------------------------------------------------------- Cartesian Forces: Max 0.027865349 RMS 0.004866944 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 = 0.000001880 at pt 67 Maximum DWI gradient std dev = 0.003322204 at pt 24 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 = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 1.06117 # 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 0.504581 1.455053 0.083221 2 6 0 -1.753850 1.181933 0.353926 3 1 0 0.263701 2.037245 0.985439 4 1 0 -2.445167 1.598753 1.093770 5 6 0 -1.469170 -0.255818 0.615608 6 6 0 1.628353 0.539910 0.304700 7 8 0 -1.215880 -0.827855 1.649326 8 8 0 2.420515 0.539337 1.214222 9 8 0 1.656132 -0.407641 -0.699714 10 8 0 -1.736400 -0.950949 -0.550808 11 6 0 2.734936 -1.375619 -0.627235 12 1 0 3.698244 -0.855688 -0.598777 13 1 0 2.606548 -1.994544 0.267139 14 1 0 2.605869 -1.950347 -1.549430 15 6 0 -1.563272 -2.393676 -0.507186 16 1 0 -2.137916 -2.732288 -1.375178 17 1 0 -0.495414 -2.609982 -0.612048 18 1 0 -1.956370 -2.802435 0.430261 19 6 0 -0.110033 1.645042 -1.135538 20 1 0 0.338534 1.524229 -2.110632 21 6 0 -1.495730 1.841281 -0.833852 22 1 0 -2.174345 2.514367 -1.336865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290936 0.000000 3 H 1.100440 2.280543 0.000000 4 H 3.121357 1.095000 2.746265 0.000000 5 C 2.665746 1.488841 2.897887 2.149567 0.000000 6 C 1.466084 3.442951 2.137216 4.282212 3.213175 7 O 3.259499 2.450862 3.292218 2.776367 1.208286 8 O 2.405930 4.310263 2.635890 4.981137 4.015004 9 O 2.325658 3.907030 3.279645 4.905390 3.394206 10 O 3.348557 2.316902 3.910212 3.115761 1.383887 11 C 3.673137 5.258607 4.511692 6.216286 4.524723 12 H 4.000516 5.897870 4.761816 6.828652 5.341979 13 H 4.043737 5.395426 4.718073 6.254193 4.444781 14 H 4.321771 5.695709 5.273727 6.715324 4.915767 15 C 4.408777 3.682773 5.019843 4.390933 2.416601 16 H 5.161738 4.296328 5.838554 4.994799 3.247053 17 H 4.243571 4.110400 4.972418 4.942145 2.827973 18 H 4.929799 3.990242 5.353451 4.477680 2.599419 19 C 1.378122 2.266078 2.189073 3.228747 2.920108 20 H 2.201215 3.251043 3.139178 4.245319 3.724076 21 C 2.234153 1.382817 2.538467 2.162401 2.549404 22 H 3.211765 2.193391 3.400706 2.611451 3.461696 6 7 8 9 10 6 C 0.000000 7 O 3.430519 0.000000 8 O 1.206131 3.909207 0.000000 9 O 1.381112 3.734035 2.268082 0.000000 10 O 3.778374 2.264217 4.755651 3.438987 0.000000 11 C 2.400475 4.592572 2.675235 1.451225 4.492107 12 H 2.654885 5.404013 2.620239 2.093121 5.435690 13 H 2.716935 4.228778 2.711481 2.087189 4.540851 14 H 3.254953 5.108600 3.724332 2.000990 4.566327 15 C 4.410392 2.687568 5.237974 3.787607 1.453733 16 H 5.264413 3.691156 6.179629 4.500560 2.003490 17 H 3.908022 2.967972 4.664345 3.080121 2.072724 18 H 4.902782 2.435859 5.562298 4.479069 2.106866 19 C 2.513481 3.885046 3.625965 2.742770 3.118678 20 H 2.909698 4.699551 4.044664 2.731094 3.586768 21 C 3.570680 3.656334 4.607237 3.874258 2.816839 22 H 4.588433 4.583277 5.614403 4.859696 3.580236 11 12 13 14 15 11 C 0.000000 12 H 1.095035 0.000000 13 H 1.095197 1.799612 0.000000 14 H 1.094264 1.815296 1.817107 0.000000 15 C 4.418760 5.482457 4.259846 4.320248 0.000000 16 H 5.113184 6.179416 5.074585 4.810955 1.094661 17 H 3.458185 4.545821 3.282363 3.306321 1.094579 18 H 5.016219 6.068229 4.636758 5.045717 1.095635 19 C 4.180504 4.587454 4.753305 4.524849 4.337969 20 H 4.043801 4.386041 4.814504 4.186697 4.640893 21 C 5.318803 5.857155 5.723148 5.631306 4.248075 22 H 6.303697 6.810972 6.764617 6.544410 5.015044 16 17 18 19 20 16 H 0.000000 17 H 1.815251 0.000000 18 H 1.815899 1.804949 0.000000 19 C 4.830193 4.304392 5.063669 0.000000 20 H 4.979120 4.475815 5.517494 1.080100 0.000000 21 C 4.650051 4.567666 4.834694 1.431671 2.257258 22 H 5.246921 5.440874 5.607015 2.248920 2.809564 21 22 21 C 0.000000 22 H 1.080085 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1964988 0.7984159 0.6392070 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4483889771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000383 -0.000278 0.000010 Rot= 1.000000 -0.000030 0.000038 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159219110216 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.41D-04 Max=5.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.66D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.58D-05 Max=2.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.90D-06 Max=6.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.09D-06 Max=1.07D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.99D-07 Max=2.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.30D-08 Max=5.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=6.94D-09 Max=1.02D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.56D-08 NDo= 69 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 0.015302162 0.004081358 -0.008173522 2 6 -0.029375758 -0.002825325 -0.007524009 3 1 -0.001172953 -0.002431588 0.000426813 4 1 -0.004678757 -0.001672191 -0.002005775 5 6 -0.001587631 0.002633047 0.001087585 6 6 0.009556838 0.003563504 -0.003408234 7 8 0.001748008 0.002763850 -0.000530330 8 8 0.003863732 -0.001863303 0.002202185 9 8 0.002458564 -0.000842791 -0.000441824 10 8 0.001222134 0.000913383 0.000609058 11 6 0.000413844 -0.001421998 -0.000195995 12 1 0.000077860 -0.000189092 -0.000026005 13 1 0.000004367 -0.000085240 0.000005485 14 1 0.000038267 -0.000153458 0.000007852 15 6 0.000394843 0.000749264 0.000344262 16 1 0.000014012 0.000080055 0.000032897 17 1 0.000021336 0.000010695 0.000028341 18 1 0.000020209 0.000073172 0.000024607 19 6 0.003934897 -0.007719039 0.004768441 20 1 -0.001035901 -0.002148866 -0.000052793 21 6 -0.002714102 0.003959931 0.011310550 22 1 0.001494026 0.002524634 0.001510411 ------------------------------------------------------------------- Cartesian Forces: Max 0.029375758 RMS 0.005104970 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 = 0.000001647 at pt 67 Maximum DWI gradient std dev = 0.002895404 at pt 71 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 = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 1.23802 # 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 0.513124 1.457292 0.078699 2 6 0 -1.770469 1.180241 0.349623 3 1 0 0.256349 2.021678 0.988414 4 1 0 -2.477078 1.587448 1.080164 5 6 0 -1.470262 -0.254355 0.616222 6 6 0 1.633853 0.541926 0.302753 7 8 0 -1.215105 -0.826611 1.649090 8 8 0 2.422234 0.538527 1.215168 9 8 0 1.657233 -0.407994 -0.699903 10 8 0 -1.735869 -0.950569 -0.550550 11 6 0 2.735190 -1.376465 -0.627353 12 1 0 3.698812 -0.857047 -0.598970 13 1 0 2.606573 -1.995147 0.267176 14 1 0 2.606122 -1.951424 -1.549378 15 6 0 -1.563032 -2.393245 -0.506987 16 1 0 -2.137805 -2.731742 -1.374952 17 1 0 -0.495253 -2.609904 -0.611850 18 1 0 -1.956218 -2.801935 0.430433 19 6 0 -0.107961 1.640681 -1.132856 20 1 0 0.331517 1.509910 -2.111114 21 6 0 -1.497181 1.843597 -0.827448 22 1 0 -2.164414 2.531527 -1.326810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316237 0.000000 3 H 1.100930 2.285620 0.000000 4 H 3.156134 1.094898 2.769223 0.000000 5 C 2.674414 1.489720 2.880979 2.149688 0.000000 6 C 1.464284 3.463965 2.134787 4.312451 3.219915 7 O 3.266361 2.454485 3.273289 2.782792 1.208055 8 O 2.404245 4.328941 2.634808 5.012157 4.017328 9 O 2.322606 3.920860 3.273560 4.923714 3.396619 10 O 3.354358 2.313409 3.895073 3.106469 1.384419 11 C 3.669641 5.271831 4.505855 6.234431 4.526747 12 H 3.995498 5.912986 4.759978 6.851033 5.344086 13 H 4.041953 5.408178 4.709418 6.272116 4.446659 14 H 4.318636 5.706845 5.267576 6.728821 4.918005 15 C 4.413625 3.680573 5.003790 4.381831 2.417655 16 H 5.166095 4.291003 5.823442 4.979770 3.247743 17 H 4.246854 4.112883 4.957550 4.940476 2.829737 18 H 4.935827 3.987325 5.336107 4.467676 2.600160 19 C 1.373770 2.274573 2.185787 3.242376 2.916556 20 H 2.197960 3.253038 3.142392 4.251878 3.714485 21 C 2.238673 1.378486 2.530599 2.159813 2.546824 22 H 3.209150 2.188971 3.388259 2.604336 3.466751 6 7 8 9 10 6 C 0.000000 7 O 3.435415 0.000000 8 O 1.205843 3.909236 0.000000 9 O 1.381381 3.734078 2.269058 0.000000 10 O 3.782947 2.263841 4.756573 3.439453 0.000000 11 C 2.399638 4.592316 2.675821 1.450928 4.491955 12 H 2.652223 5.403821 2.620758 2.092816 5.435701 13 H 2.717386 4.228521 2.711489 2.086994 4.540553 14 H 3.254611 5.108540 3.725102 2.001043 4.566427 15 C 4.414859 2.687761 5.238650 3.787948 1.453646 16 H 5.268491 3.691305 6.180400 4.500868 2.003440 17 H 3.911984 2.968193 4.665013 3.080480 2.072747 18 H 4.907781 2.436448 5.562854 4.479470 2.106760 19 C 2.510409 3.879758 3.623513 2.738692 3.115083 20 H 2.908578 4.689403 4.047077 2.725324 3.572590 21 C 3.574223 3.652781 4.608394 3.877661 2.817979 22 H 4.587027 4.586312 5.609906 4.861973 3.593219 11 12 13 14 15 11 C 0.000000 12 H 1.095065 0.000000 13 H 1.095213 1.799574 0.000000 14 H 1.094242 1.815188 1.817080 0.000000 15 C 4.418489 5.482278 4.259509 4.320143 0.000000 16 H 5.112902 6.179217 5.074277 4.810839 1.094673 17 H 3.457944 4.545641 3.282063 3.306219 1.094573 18 H 5.015993 6.068082 4.636445 5.045589 1.095617 19 C 4.176388 4.584234 4.748477 4.521389 4.333764 20 H 4.038608 4.384945 4.808073 4.179738 4.625707 21 C 5.321823 5.860377 5.724941 5.635642 4.249454 22 H 6.306169 6.810991 6.767118 6.550145 5.028633 16 17 18 19 20 16 H 0.000000 17 H 1.815254 0.000000 18 H 1.815851 1.804896 0.000000 19 C 4.826693 4.299874 5.059325 0.000000 20 H 4.962973 4.461413 5.503199 1.080385 0.000000 21 C 4.652299 4.569903 4.834661 1.436795 2.259044 22 H 5.263556 5.452667 5.619347 2.249494 2.808648 21 22 21 C 0.000000 22 H 1.080653 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1975932 0.7970687 0.6382178 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3683770896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000371 -0.000273 -0.000003 Rot= 1.000000 -0.000028 0.000038 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161691316480 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.36D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=5.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.25D-04 Max=1.57D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.55D-05 Max=2.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.02D-06 Max=7.01D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=1.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.91D-07 Max=1.89D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.96D-08 Max=4.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=9.56D-08 NDo= 69 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 0.015235318 0.003981276 -0.007809315 2 6 -0.030163030 -0.003248656 -0.007786026 3 1 -0.000979873 -0.002308964 0.000343962 4 1 -0.004839300 -0.001773686 -0.002169282 5 6 -0.002381159 0.002631817 0.001088249 6 6 0.010165357 0.003651126 -0.003546024 7 8 0.001958357 0.003188254 -0.000591518 8 8 0.004343329 -0.002005308 0.002300233 9 8 0.002809368 -0.000843534 -0.000463947 10 8 0.001314789 0.000901204 0.000628080 11 6 0.000500538 -0.001611425 -0.000227361 12 1 0.000093528 -0.000220627 -0.000032218 13 1 0.000003037 -0.000096261 0.000005270 14 1 0.000037672 -0.000171014 0.000007348 15 6 0.000465760 0.000795173 0.000370469 16 1 0.000019462 0.000083758 0.000034911 17 1 0.000026889 0.000012356 0.000031157 18 1 0.000025693 0.000077457 0.000026785 19 6 0.003366746 -0.007872064 0.004724665 20 1 -0.001101015 -0.002142343 -0.000037768 21 6 -0.002464803 0.004414095 0.011538442 22 1 0.001563340 0.002557366 0.001563890 ------------------------------------------------------------------- Cartesian Forces: Max 0.030163030 RMS 0.005223017 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 = 0.000001383 at pt 45 Maximum DWI gradient std dev = 0.002603353 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 1.41487 # 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 0.521432 1.459422 0.074487 2 6 0 -1.787156 1.178351 0.345261 3 1 0 0.250472 2.007292 0.990725 4 1 0 -2.509335 1.575735 1.065770 5 6 0 -1.471789 -0.252927 0.616820 6 6 0 1.639570 0.543943 0.300775 7 8 0 -1.214259 -0.825206 1.648832 8 8 0 2.424126 0.537675 1.216129 9 8 0 1.658467 -0.408338 -0.700099 10 8 0 -1.735313 -0.950206 -0.550293 11 6 0 2.735491 -1.377404 -0.627487 12 1 0 3.699479 -0.858599 -0.599202 13 1 0 2.606588 -1.995814 0.267209 14 1 0 2.606362 -1.952599 -1.549331 15 6 0 -1.562756 -2.392800 -0.506776 16 1 0 -2.137657 -2.731188 -1.374718 17 1 0 -0.495055 -2.609815 -0.611636 18 1 0 -1.956029 -2.801420 0.430616 19 6 0 -0.106263 1.636335 -1.130244 20 1 0 0.324208 1.495958 -2.111463 21 6 0 -1.498461 1.846115 -0.821054 22 1 0 -2.154250 2.548499 -1.316620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.341345 0.000000 3 H 1.101396 2.292529 0.000000 4 H 3.190881 1.094801 2.794353 0.000000 5 C 2.683131 1.490557 2.866109 2.149899 0.000000 6 C 1.462716 3.485240 2.132373 4.343181 3.227296 7 O 3.272722 2.457997 3.256008 2.789570 1.207838 8 O 2.402750 4.347846 2.633506 5.043730 4.020245 9 O 2.319775 3.934803 3.267507 4.942207 3.399548 10 O 3.359993 2.309862 3.881349 3.096958 1.384845 11 C 3.666389 5.285117 4.500011 6.252708 4.529233 12 H 3.990872 5.928266 4.757820 6.873681 5.346733 13 H 4.040256 5.420922 4.701023 6.290177 4.448937 14 H 4.315740 5.717983 5.261449 6.742274 4.920611 15 C 4.418293 3.678239 4.989099 4.372434 2.418636 16 H 5.170316 4.285520 5.809619 4.964244 3.248289 17 H 4.250023 4.115262 4.943789 4.938608 2.831613 18 H 4.941600 3.984267 5.320346 4.457472 2.600764 19 C 1.369919 2.283038 2.182516 3.255903 2.913109 20 H 2.195134 3.254877 3.144911 4.257950 3.705096 21 C 2.243099 1.374607 2.523348 2.157562 2.544439 22 H 3.206329 2.184929 3.376304 2.597718 3.471590 6 7 8 9 10 6 C 0.000000 7 O 3.440373 0.000000 8 O 1.205587 3.909286 0.000000 9 O 1.381646 3.734141 2.270045 0.000000 10 O 3.787695 2.263465 4.757622 3.440030 0.000000 11 C 2.398810 4.592067 2.676452 1.450635 4.491831 12 H 2.649587 5.403665 2.621361 2.092521 5.435784 13 H 2.717833 4.228247 2.711514 2.086792 4.540233 14 H 3.254275 5.108465 3.725916 2.001111 4.566510 15 C 4.419444 2.688019 5.239400 3.788369 1.453529 16 H 5.272685 3.691516 6.181247 4.501256 2.003361 17 H 3.916032 2.968468 4.665730 3.080907 2.072753 18 H 4.912906 2.437149 5.563483 4.479949 2.106631 19 C 2.507801 3.874287 3.621518 2.734956 3.111324 20 H 2.907818 4.679156 4.049794 2.720026 3.558454 21 C 3.577903 3.649255 4.609644 3.881158 2.819365 22 H 4.585552 4.589050 5.605333 4.864134 3.606064 11 12 13 14 15 11 C 0.000000 12 H 1.095094 0.000000 13 H 1.095230 1.799538 0.000000 14 H 1.094221 1.815072 1.817055 0.000000 15 C 4.418204 5.482101 4.259117 4.319982 0.000000 16 H 5.112598 6.179010 5.073910 4.810656 1.094687 17 H 3.457675 4.545440 3.281700 3.306054 1.094567 18 H 5.015752 6.067936 4.636073 5.045404 1.095600 19 C 4.172643 4.581525 4.743937 4.518232 4.329435 20 H 4.033941 4.384442 4.802064 4.173341 4.610650 21 C 5.324932 5.863726 5.726794 5.640053 4.251036 22 H 6.308502 6.810958 6.769408 6.555721 5.042038 16 17 18 19 20 16 H 0.000000 17 H 1.815259 0.000000 18 H 1.815806 1.804840 0.000000 19 C 4.823027 4.295335 5.054858 0.000000 20 H 4.946953 4.447252 5.488999 1.080649 0.000000 21 C 4.654763 4.572307 4.834835 1.441465 2.260506 22 H 5.280033 5.464260 5.631497 2.249674 2.807556 21 22 21 C 0.000000 22 H 1.081198 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1986746 0.7956631 0.6371870 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2815369449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000357 -0.000266 -0.000016 Rot= 1.000000 -0.000025 0.000038 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.164193067260 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=5.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.23D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.51D-05 Max=2.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.08D-06 Max=7.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=9.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.84D-07 Max=1.74D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.64D-08 Max=4.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.40D-09 Max=8.61D-08 NDo= 69 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 0.014834969 0.003771856 -0.007283276 2 6 -0.030350876 -0.003600173 -0.007939221 3 1 -0.000761608 -0.002116204 0.000259495 4 1 -0.004893480 -0.001837704 -0.002297679 5 6 -0.003198299 0.002573411 0.001055853 6 6 0.010573514 0.003656525 -0.003605786 7 8 0.002133341 0.003610746 -0.000648830 8 8 0.004789962 -0.002112806 0.002330439 9 8 0.003160996 -0.000816512 -0.000478598 10 8 0.001372432 0.000852563 0.000617263 11 6 0.000592300 -0.001794720 -0.000258847 12 1 0.000109914 -0.000252608 -0.000038652 13 1 0.000001410 -0.000106815 0.000004837 14 1 0.000035352 -0.000187236 0.000006567 15 6 0.000539397 0.000819282 0.000390834 16 1 0.000026033 0.000084225 0.000036391 17 1 0.000033224 0.000014397 0.000033906 18 1 0.000032079 0.000079685 0.000028721 19 6 0.002692547 -0.007859910 0.004648959 20 1 -0.001147249 -0.002091204 -0.000017995 21 6 -0.002172363 0.004781334 0.011569046 22 1 0.001596406 0.002531871 0.001586574 ------------------------------------------------------------------- Cartesian Forces: Max 0.030350876 RMS 0.005247278 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 = 0.000001128 at pt 45 Maximum DWI gradient std dev = 0.002374228 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 1.59173 # 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 0.529485 1.461425 0.070586 2 6 0 -1.803882 1.176277 0.340820 3 1 0 0.246058 1.994231 0.992439 4 1 0 -2.541815 1.563666 1.050586 5 6 0 -1.473773 -0.251537 0.617394 6 6 0 1.645486 0.545953 0.298775 7 8 0 -1.213345 -0.823620 1.648550 8 8 0 2.426203 0.536781 1.217094 9 8 0 1.659853 -0.408667 -0.700300 10 8 0 -1.734739 -0.949868 -0.550046 11 6 0 2.735845 -1.378446 -0.627639 12 1 0 3.700259 -0.860369 -0.599478 13 1 0 2.606591 -1.996552 0.267240 14 1 0 2.606583 -1.953882 -1.549291 15 6 0 -1.562437 -2.392345 -0.506556 16 1 0 -2.137461 -2.730641 -1.374475 17 1 0 -0.494811 -2.609711 -0.611403 18 1 0 -1.955794 -2.800894 0.430812 19 6 0 -0.104947 1.632013 -1.127667 20 1 0 0.316609 1.482390 -2.111660 21 6 0 -1.499582 1.848825 -0.814660 22 1 0 -2.143918 2.565222 -1.306313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.366207 0.000000 3 H 1.101828 2.301284 0.000000 4 H 3.225482 1.094707 2.821525 0.000000 5 C 2.691892 1.491347 2.853410 2.150193 0.000000 6 C 1.461376 3.506739 2.130041 4.374294 3.235319 7 O 3.278545 2.461397 3.240466 2.796699 1.207636 8 O 2.401456 4.366970 2.632046 5.075768 4.023792 9 O 2.317162 3.948852 3.261610 4.960817 3.403031 10 O 3.365446 2.306278 3.869177 3.087272 1.385166 11 C 3.663389 5.298457 4.494290 6.271057 4.532209 12 H 3.986668 5.943707 4.755465 6.896531 5.349959 13 H 4.038645 5.433648 4.693014 6.308317 4.451636 14 H 4.313080 5.729102 5.255479 6.755627 4.923597 15 C 4.422756 3.675786 4.975910 4.362785 2.419542 16 H 5.174381 4.279897 5.797228 4.948281 3.248688 17 H 4.253051 4.117535 4.931275 4.936547 2.833600 18 H 4.947094 3.981089 5.306298 4.447125 2.601227 19 C 1.366533 2.291403 2.179278 3.269217 2.909757 20 H 2.192705 3.256508 3.146806 4.263449 3.695904 21 C 2.247410 1.371151 2.516746 2.155623 2.542236 22 H 3.203327 2.181248 3.364859 2.591604 3.476187 6 7 8 9 10 6 C 0.000000 7 O 3.445365 0.000000 8 O 1.205368 3.909368 0.000000 9 O 1.381904 3.734240 2.271027 0.000000 10 O 3.792611 2.263099 4.758818 3.440745 0.000000 11 C 2.398008 4.591838 2.677128 1.450349 4.491750 12 H 2.647016 5.403562 2.622056 2.092238 5.435959 13 H 2.718281 4.227967 2.711556 2.086583 4.539895 14 H 3.253956 5.108378 3.726771 2.001193 4.566575 15 C 4.424130 2.688354 5.240229 3.788887 1.453382 16 H 5.276980 3.691801 6.182176 4.501740 2.003252 17 H 3.920142 2.968805 4.666491 3.081408 2.072742 18 H 4.918134 2.437977 5.564191 4.480521 2.106477 19 C 2.505650 3.868599 3.619967 2.731581 3.107407 20 H 2.907409 4.668792 4.052797 2.715204 3.544368 21 C 3.581713 3.645723 4.610995 3.884762 2.820993 22 H 4.584031 4.591452 5.600729 4.866204 3.618733 11 12 13 14 15 11 C 0.000000 12 H 1.095121 0.000000 13 H 1.095249 1.799506 0.000000 14 H 1.094201 1.814950 1.817032 0.000000 15 C 4.417904 5.481929 4.258662 4.319753 0.000000 16 H 5.112270 6.178795 5.073474 4.810391 1.094705 17 H 3.457372 4.545212 3.281261 3.305811 1.094561 18 H 5.015492 6.067790 4.635632 5.045148 1.095582 19 C 4.169292 4.579361 4.739693 4.515397 4.324987 20 H 4.029814 4.384552 4.796480 4.167518 4.595731 21 C 5.328142 5.867229 5.728708 5.644542 4.252811 22 H 6.310722 6.810925 6.771499 6.561144 5.055216 16 17 18 19 20 16 H 0.000000 17 H 1.815268 0.000000 18 H 1.815764 1.804781 0.000000 19 C 4.819209 4.290774 5.050264 0.000000 20 H 4.931077 4.433335 5.474897 1.080898 0.000000 21 C 4.657444 4.574868 4.835206 1.445679 2.261644 22 H 5.296306 5.475617 5.643421 2.249488 2.806297 21 22 21 C 0.000000 22 H 1.081719 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1997464 0.7941995 0.6361135 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1878973542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000343 -0.000258 -0.000028 Rot= 1.000000 -0.000022 0.000038 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166683818917 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=5.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.42D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.47D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.09D-06 Max=7.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.05D-06 Max=9.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.77D-07 Max=1.59D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.35D-08 Max=4.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=7.55D-08 NDo= 69 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 0.014198886 0.003486879 -0.006664368 2 6 -0.030057378 -0.003869648 -0.008013962 3 1 -0.000538189 -0.001878960 0.000181490 4 1 -0.004857767 -0.001866849 -0.002391961 5 6 -0.003999319 0.002473738 0.000995595 6 6 0.010794427 0.003592824 -0.003595878 7 8 0.002265753 0.004027448 -0.000703063 8 8 0.005198273 -0.002185683 0.002293167 9 8 0.003510794 -0.000764626 -0.000488258 10 8 0.001392295 0.000771346 0.000577333 11 6 0.000687282 -0.001970000 -0.000289270 12 1 0.000126700 -0.000284552 -0.000045135 13 1 -0.000000393 -0.000116843 0.000004228 14 1 0.000031341 -0.000201970 0.000005586 15 6 0.000615036 0.000820953 0.000405884 16 1 0.000033755 0.000081204 0.000037431 17 1 0.000040312 0.000016927 0.000036633 18 1 0.000039341 0.000079797 0.000030437 19 6 0.001978754 -0.007717600 0.004576588 20 1 -0.001176867 -0.002010029 0.000005902 21 6 -0.001880094 0.005053894 0.011456859 22 1 0.001597056 0.002461748 0.001584760 ------------------------------------------------------------------- Cartesian Forces: Max 0.030057378 RMS 0.005200528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000901 at pt 45 Maximum DWI gradient std dev = 0.002204961 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 = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 1.76858 # 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 0.537268 1.463291 0.066989 2 6 0 -1.820615 1.174036 0.336282 3 1 0 0.243066 1.982587 0.993634 4 1 0 -2.574375 1.551305 1.034632 5 6 0 -1.476231 -0.250187 0.617936 6 6 0 1.651580 0.547945 0.296765 7 8 0 -1.212369 -0.821832 1.648241 8 8 0 2.428480 0.535848 1.218045 9 8 0 1.661408 -0.408975 -0.700508 10 8 0 -1.734154 -0.949565 -0.549817 11 6 0 2.736259 -1.379603 -0.627810 12 1 0 3.701166 -0.862382 -0.599802 13 1 0 2.606582 -1.997368 0.267266 14 1 0 2.606775 -1.955281 -1.549256 15 6 0 -1.562069 -2.391888 -0.506324 16 1 0 -2.137206 -2.730116 -1.374221 17 1 0 -0.494514 -2.609586 -0.611148 18 1 0 -1.955504 -2.800366 0.431022 19 6 0 -0.104013 1.627729 -1.125084 20 1 0 0.308725 1.469203 -2.111680 21 6 0 -1.500563 1.851710 -0.808256 22 1 0 -2.133490 2.581640 -1.295904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.390773 0.000000 3 H 1.102223 2.311848 0.000000 4 H 3.259816 1.094613 2.850553 0.000000 5 C 2.700690 1.492093 2.842958 2.150564 0.000000 6 C 1.460255 3.528411 2.127848 4.405664 3.243974 7 O 3.283805 2.464689 3.226696 2.804167 1.207448 8 O 2.400367 4.386296 2.630485 5.108165 4.027996 9 O 2.314762 3.962997 3.255977 4.979485 3.407094 10 O 3.370709 2.302679 3.858647 3.077466 1.385389 11 C 3.660649 5.311840 4.488810 6.289417 4.535696 12 H 3.982915 5.959304 4.753035 6.919513 5.353793 13 H 4.037119 5.446342 4.685495 6.326472 4.454770 14 H 4.310654 5.740179 5.249782 6.768821 4.926967 15 C 4.426997 3.673234 4.964314 4.352939 2.420374 16 H 5.178277 4.274162 5.786363 4.931963 3.248942 17 H 4.255909 4.119704 4.920102 4.934311 2.835697 18 H 4.952292 3.977819 5.294042 4.436709 2.601548 19 C 1.363568 2.299598 2.176087 3.282210 2.906487 20 H 2.190631 3.257872 3.148150 4.268288 3.686892 21 C 2.251595 1.368080 2.510812 2.153962 2.540195 22 H 3.200176 2.177905 3.353933 2.585995 3.480520 6 7 8 9 10 6 C 0.000000 7 O 3.450360 0.000000 8 O 1.205188 3.909495 0.000000 9 O 1.382153 3.734391 2.271990 0.000000 10 O 3.797688 2.262749 4.760180 3.441626 0.000000 11 C 2.397251 4.591643 2.677847 1.450072 4.491727 12 H 2.644552 5.403533 2.622851 2.091968 5.436249 13 H 2.718735 4.227690 2.711620 2.086369 4.539549 14 H 3.253664 5.108283 3.727663 2.001288 4.566619 15 C 4.428895 2.688776 5.241142 3.789519 1.453204 16 H 5.281361 3.692174 6.183191 4.502339 2.003111 17 H 3.924287 2.969212 4.667290 3.081992 2.072713 18 H 4.923441 2.438948 5.564984 4.481201 2.106301 19 C 2.503935 3.862659 3.618836 2.728578 3.103343 20 H 2.907332 4.658281 4.056055 2.710850 3.530327 21 C 3.585649 3.642151 4.612458 3.888492 2.822853 22 H 4.582495 4.593482 5.596139 4.868216 3.631188 11 12 13 14 15 11 C 0.000000 12 H 1.095147 0.000000 13 H 1.095268 1.799476 0.000000 14 H 1.094182 1.814823 1.817010 0.000000 15 C 4.417591 5.481767 4.258138 4.319444 0.000000 16 H 5.111915 6.178571 5.072960 4.810027 1.094727 17 H 3.457027 4.544951 3.280735 3.305473 1.094557 18 H 5.015211 6.067643 4.635111 5.044805 1.095565 19 C 4.166350 4.577767 4.735746 4.512898 4.320429 20 H 4.026224 4.385283 4.791309 4.162264 4.580946 21 C 5.331473 5.870922 5.730689 5.649113 4.254770 22 H 6.312864 6.810950 6.773411 6.566426 5.068130 16 17 18 19 20 16 H 0.000000 17 H 1.815281 0.000000 18 H 1.815724 1.804718 0.000000 19 C 4.815262 4.286193 5.045543 0.000000 20 H 4.915354 4.419650 5.460887 1.081136 0.000000 21 C 4.660339 4.577570 4.835762 1.449448 2.262465 22 H 5.312335 5.486707 5.655081 2.248978 2.804892 21 22 21 C 0.000000 22 H 1.082217 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2008123 0.7926794 0.6349962 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0876261829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000328 -0.000250 -0.000039 Rot= 1.000000 -0.000019 0.000038 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.169133198191 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=5.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.07D-06 Max=6.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=8.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.71D-07 Max=1.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.10D-08 Max=3.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.83D-09 Max=6.57D-08 NDo= 69 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 0.013410507 0.003156539 -0.006001857 2 6 -0.029389146 -0.004054831 -0.008029623 3 1 -0.000324218 -0.001620046 0.000114744 4 1 -0.004748533 -0.001864434 -0.002453393 5 6 -0.004751708 0.002346605 0.000911537 6 6 0.010845445 0.003471894 -0.003525542 7 8 0.002350141 0.004434614 -0.000755113 8 8 0.005564378 -0.002224324 0.002191557 9 8 0.003855182 -0.000691500 -0.000495827 10 8 0.001373017 0.000662032 0.000510877 11 6 0.000783485 -0.002135172 -0.000317359 12 1 0.000143543 -0.000315922 -0.000051498 13 1 -0.000002265 -0.000126263 0.000003499 14 1 0.000025759 -0.000215069 0.000004495 15 6 0.000692062 0.000800319 0.000416245 16 1 0.000042617 0.000074589 0.000038123 17 1 0.000048097 0.000020004 0.000039357 18 1 0.000047411 0.000077815 0.000031954 19 6 0.001275126 -0.007476247 0.004528095 20 1 -0.001192125 -0.001910890 0.000033329 21 6 -0.001618653 0.005231069 0.011242349 22 1 0.001569878 0.002359218 0.001564051 ------------------------------------------------------------------- Cartesian Forces: Max 0.029389146 RMS 0.005101459 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 = 0.000000710 at pt 45 Maximum DWI gradient std dev = 0.002091973 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 1.94543 # 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 0.544775 1.465010 0.063691 2 6 0 -1.837321 1.171650 0.331631 3 1 0 0.241426 1.972405 0.994394 4 1 0 -2.606866 1.538729 1.017946 5 6 0 -1.479170 -0.248879 0.618438 6 6 0 1.657822 0.549907 0.294756 7 8 0 -1.211342 -0.819823 1.647902 8 8 0 2.430967 0.534881 1.218965 9 8 0 1.663153 -0.409256 -0.700726 10 8 0 -1.733571 -0.949306 -0.549615 11 6 0 2.736740 -1.380882 -0.628001 12 1 0 3.702212 -0.864660 -0.600178 13 1 0 2.606560 -1.998268 0.267288 14 1 0 2.606929 -1.956801 -1.549229 15 6 0 -1.561647 -2.391437 -0.506081 16 1 0 -2.136879 -2.729635 -1.373958 17 1 0 -0.494153 -2.609434 -0.610868 18 1 0 -1.955147 -2.799844 0.431248 19 6 0 -0.103452 1.623492 -1.122453 20 1 0 0.300564 1.456383 -2.111494 21 6 0 -1.501430 1.854751 -0.801832 22 1 0 -2.123039 2.597704 -1.285405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415001 0.000000 3 H 1.102578 2.324146 0.000000 4 H 3.293763 1.094520 2.881214 0.000000 5 C 2.709522 1.492793 2.834766 2.151011 0.000000 6 C 1.459342 3.550204 2.125834 4.437154 3.253237 7 O 3.288485 2.467870 3.214676 2.811957 1.207272 8 O 2.399483 4.405805 2.628877 5.140805 4.032875 9 O 2.312569 3.977228 3.250699 4.998153 3.411760 10 O 3.375785 2.299090 3.849802 3.067607 1.385520 11 C 3.658176 5.325256 4.483669 6.307725 4.539707 12 H 3.979635 5.975053 4.750646 6.942555 5.358258 13 H 4.035679 5.458993 4.678545 6.344576 4.458347 14 H 4.308454 5.751190 5.244452 6.781797 4.930718 15 C 4.431008 3.670605 4.954353 4.342965 2.421136 16 H 5.182002 4.268347 5.777076 4.915386 3.249057 17 H 4.258579 4.121771 4.910315 4.931921 2.837899 18 H 4.957185 3.974490 5.283600 4.426304 2.601734 19 C 1.360975 2.307558 2.172953 3.294780 2.903287 20 H 2.188868 3.258909 3.149019 4.272391 3.678030 21 C 2.255655 1.365353 2.505558 2.152545 2.538291 22 H 3.196918 2.174873 3.343528 2.580880 3.484569 6 7 8 9 10 6 C 0.000000 7 O 3.455324 0.000000 8 O 1.205048 3.909683 0.000000 9 O 1.382391 3.734614 2.272915 0.000000 10 O 3.802913 2.262426 4.761729 3.442706 0.000000 11 C 2.396558 4.591500 2.678606 1.449805 4.491779 12 H 2.642241 5.403599 2.623750 2.091713 5.436677 13 H 2.719201 4.227435 2.711709 2.086151 4.539206 14 H 3.253409 5.108185 3.728584 2.001391 4.566641 15 C 4.433714 2.689298 5.242145 3.790285 1.452995 16 H 5.285807 3.692646 6.184297 4.503071 2.002940 17 H 3.928433 2.969699 4.668119 3.082666 2.072663 18 H 4.928794 2.440078 5.565868 4.482006 2.106105 19 C 2.502629 3.856433 3.618092 2.725951 3.099149 20 H 2.907558 4.647584 4.059525 2.706940 3.516321 21 C 3.589707 3.638502 4.614046 3.892369 2.824932 22 H 4.580971 4.595104 5.591608 4.870206 3.643399 11 12 13 14 15 11 C 0.000000 12 H 1.095169 0.000000 13 H 1.095288 1.799449 0.000000 14 H 1.094163 1.814694 1.816990 0.000000 15 C 4.417263 5.481616 4.257538 4.319038 0.000000 16 H 5.111531 6.178337 5.072357 4.809543 1.094751 17 H 3.456632 4.544648 3.280107 3.305020 1.094553 18 H 5.014905 6.067495 4.634499 5.044358 1.095547 19 C 4.163825 4.576762 4.732092 4.510742 4.315774 20 H 4.023155 4.386631 4.786527 4.157558 4.566279 21 C 5.334943 5.874841 5.732744 5.653772 4.256901 22 H 6.314965 6.811098 6.775170 6.571584 5.080752 16 17 18 19 20 16 H 0.000000 17 H 1.815297 0.000000 18 H 1.815688 1.804651 0.000000 19 C 4.811216 4.281592 5.040701 0.000000 20 H 4.899779 4.406169 5.446948 1.081368 0.000000 21 C 4.663445 4.580395 4.836486 1.452798 2.262984 22 H 5.328093 5.497505 5.666446 2.248194 2.803371 21 22 21 C 0.000000 22 H 1.082691 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2018767 0.7911045 0.6338344 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9809819914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000313 -0.000242 -0.000048 Rot= 1.000000 -0.000016 0.000037 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171519070498 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=5.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.17D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.03D-06 Max=6.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.00D-06 Max=8.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.65D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.90D-08 Max=3.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.57D-09 Max=5.73D-08 NDo= 69 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 0.012536588 0.002805998 -0.005328252 2 6 -0.028438756 -0.004159240 -0.007996892 3 1 -0.000129214 -0.001358041 0.000061488 4 1 -0.004581282 -0.001834296 -0.002483492 5 6 -0.005430634 0.002203288 0.000806842 6 6 0.010747053 0.003304260 -0.003404577 7 8 0.002382917 0.004828653 -0.000805985 8 8 0.005886083 -0.002229752 0.002031329 9 8 0.004189845 -0.000601296 -0.000504442 10 8 0.001314607 0.000529311 0.000421781 11 6 0.000878921 -0.002288106 -0.000341912 12 1 0.000160097 -0.000346164 -0.000057572 13 1 -0.000004127 -0.000134961 0.000002728 14 1 0.000018818 -0.000226422 0.000003384 15 6 0.000769957 0.000758246 0.000422611 16 1 0.000052567 0.000064430 0.000038556 17 1 0.000056504 0.000023650 0.000042081 18 1 0.000056198 0.000073839 0.000033306 19 6 0.000615453 -0.007162570 0.004512363 20 1 -0.001195093 -0.001803062 0.000063665 21 6 -0.001406304 0.005317557 0.010953893 22 1 0.001519803 0.002234678 0.001529097 ------------------------------------------------------------------- Cartesian Forces: Max 0.028438756 RMS 0.004964879 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 = 0.000000554 at pt 45 Maximum DWI gradient std dev = 0.002028230 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 2.12228 # 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 0.552003 1.466579 0.060687 2 6 0 -1.853968 1.169138 0.326855 3 1 0 0.241054 1.963682 0.994804 4 1 0 -2.639139 1.526021 1.000582 5 6 0 -1.482591 -0.247614 0.618887 6 6 0 1.664181 0.551824 0.292764 7 8 0 -1.210276 -0.817572 1.647529 8 8 0 2.433673 0.533886 1.219833 9 8 0 1.665105 -0.409503 -0.700955 10 8 0 -1.733002 -0.949103 -0.549451 11 6 0 2.737294 -1.382293 -0.628212 12 1 0 3.703411 -0.867227 -0.600608 13 1 0 2.606524 -1.999259 0.267306 14 1 0 2.607034 -1.958448 -1.549208 15 6 0 -1.561163 -2.391001 -0.505827 16 1 0 -2.136467 -2.729222 -1.373682 17 1 0 -0.493718 -2.609250 -0.610558 18 1 0 -1.954714 -2.799339 0.431490 19 6 0 -0.103250 1.619314 -1.119735 20 1 0 0.292135 1.443902 -2.111073 21 6 0 -1.502215 1.857925 -0.795380 22 1 0 -2.112641 2.613376 -1.274828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.438855 0.000000 3 H 1.102895 2.338070 0.000000 4 H 3.327210 1.094426 2.913261 0.000000 5 C 2.718385 1.493449 2.828797 2.151529 0.000000 6 C 1.458621 3.572060 2.124028 4.468627 3.263071 7 O 3.292573 2.470938 3.204338 2.820039 1.207109 8 O 2.398795 4.425474 2.627268 5.173570 4.038440 9 O 2.310579 3.991538 3.245848 5.016772 3.417043 10 O 3.380685 2.295537 3.842647 3.057765 1.385571 11 C 3.655974 5.338692 4.478945 6.325922 4.544247 12 H 3.976850 5.990946 4.748401 6.965586 5.363367 13 H 4.034325 5.471588 4.672216 6.362568 4.462368 14 H 4.306475 5.762113 5.239558 6.794505 4.934838 15 C 4.434787 3.667927 4.946023 4.332939 2.421831 16 H 5.185559 4.262493 5.769374 4.898663 3.249041 17 H 4.261042 4.123741 4.901916 4.929409 2.840199 18 H 4.961772 3.971134 5.274950 4.415999 2.601792 19 C 1.358705 2.315231 2.169887 3.306838 2.900139 20 H 2.187369 3.259562 3.149484 4.275688 3.669272 21 C 2.259605 1.362928 2.500986 2.151334 2.536500 22 H 3.193598 2.172124 3.333648 2.576244 3.488321 6 7 8 9 10 6 C 0.000000 7 O 3.460222 0.000000 8 O 1.204946 3.909952 0.000000 9 O 1.382617 3.734932 2.273786 0.000000 10 O 3.808275 2.262137 4.763486 3.444017 0.000000 11 C 2.395950 4.591428 2.679402 1.449551 4.491926 12 H 2.640129 5.403786 2.624758 2.091476 5.437270 13 H 2.719684 4.227217 2.711827 2.085934 4.538877 14 H 3.253199 5.108090 3.729527 2.001498 4.566641 15 C 4.438560 2.689934 5.243241 3.791203 1.452757 16 H 5.290296 3.693231 6.185497 4.503955 2.002739 17 H 3.932545 2.970274 4.668966 3.083435 2.072594 18 H 4.934161 2.441381 5.566850 4.482950 2.105891 19 C 2.501699 3.849892 3.617694 2.723702 3.094847 20 H 2.908049 4.636657 4.063157 2.703441 3.502330 21 C 3.593887 3.634738 4.615775 3.896417 2.827216 22 H 4.579489 4.596285 5.587180 4.872216 3.655346 11 12 13 14 15 11 C 0.000000 12 H 1.095188 0.000000 13 H 1.095308 1.799425 0.000000 14 H 1.094146 1.814565 1.816973 0.000000 15 C 4.416922 5.481479 4.256855 4.318520 0.000000 16 H 5.111114 6.178093 5.071652 4.808919 1.094779 17 H 3.456178 4.544296 3.279365 3.304432 1.094551 18 H 5.014572 6.067344 4.633787 5.043790 1.095530 19 C 4.161721 4.576357 4.728723 4.508932 4.311035 20 H 4.020579 4.388579 4.782096 4.153365 4.551705 21 C 5.338575 5.879025 5.734885 5.658524 4.259189 22 H 6.317068 6.811434 6.776805 6.576640 5.093062 16 17 18 19 20 16 H 0.000000 17 H 1.815317 0.000000 18 H 1.815653 1.804580 0.000000 19 C 4.807101 4.276970 5.035743 0.000000 20 H 4.884344 4.392852 5.433052 1.081596 0.000000 21 C 4.666758 4.583326 4.837363 1.455762 2.263217 22 H 5.343566 5.507993 5.677495 2.247190 2.801771 21 22 21 C 0.000000 22 H 1.083142 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2029436 0.7894763 0.6326275 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8682704579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000297 -0.000234 -0.000056 Rot= 1.000000 -0.000013 0.000037 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173825775341 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=5.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.98D-06 Max=6.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.84D-07 Max=7.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.59D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=2.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.33D-09 Max=5.04D-08 NDo= 69 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 0.011627487 0.002454832 -0.004663342 2 6 -0.027284254 -0.004190002 -0.007920727 3 1 0.000041536 -0.001106829 0.000022119 4 1 -0.004370225 -0.001780571 -0.002484080 5 6 -0.006018796 0.002052631 0.000683747 6 6 0.010521496 0.003099342 -0.003243278 7 8 0.002362428 0.005205935 -0.000856464 8 8 0.006162992 -0.002203709 0.001820521 9 8 0.004509992 -0.000498469 -0.000517199 10 8 0.001218345 0.000377889 0.000314792 11 6 0.000971689 -0.002426737 -0.000361908 12 1 0.000176013 -0.000374729 -0.000063188 13 1 -0.000005925 -0.000142801 0.000002004 14 1 0.000010828 -0.000235969 0.000002353 15 6 0.000848311 0.000696306 0.000425756 16 1 0.000063517 0.000050935 0.000038816 17 1 0.000065447 0.000027853 0.000044801 18 1 0.000065593 0.000068022 0.000034532 19 6 0.000020053 -0.006799075 0.004530085 20 1 -0.001187533 -0.001693132 0.000096260 21 6 -0.001250770 0.005321711 0.010610821 22 1 0.001451775 0.002096568 0.001483579 ------------------------------------------------------------------- Cartesian Forces: Max 0.027284254 RMS 0.004802288 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 = 0.000000429 at pt 45 Maximum DWI gradient std dev = 0.002004342 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 2.29913 # 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 0.558957 1.467998 0.057974 2 6 0 -1.870524 1.166523 0.321949 3 1 0 0.241850 1.956377 0.994949 4 1 0 -2.671054 1.513267 0.982614 5 6 0 -1.486486 -0.246391 0.619272 6 6 0 1.670625 0.553683 0.290802 7 8 0 -1.209189 -0.815058 1.647118 8 8 0 2.436608 0.532869 1.220627 9 8 0 1.667282 -0.409710 -0.701201 10 8 0 -1.732463 -0.948965 -0.549333 11 6 0 2.737926 -1.383842 -0.628442 12 1 0 3.704774 -0.870102 -0.601096 13 1 0 2.606474 -2.000344 0.267319 14 1 0 2.607082 -1.960226 -1.549194 15 6 0 -1.560611 -2.390592 -0.505561 16 1 0 -2.135953 -2.728904 -1.373394 17 1 0 -0.493197 -2.609025 -0.610216 18 1 0 -1.954192 -2.798863 0.431751 19 6 0 -0.103390 1.615203 -1.116887 20 1 0 0.283450 1.431725 -2.110382 21 6 0 -1.502951 1.861210 -0.788898 22 1 0 -2.102364 2.628625 -1.264183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.462306 0.000000 3 H 1.103174 2.353492 0.000000 4 H 3.360056 1.094329 2.946440 0.000000 5 C 2.727273 1.494059 2.824971 2.152119 0.000000 6 C 1.458076 3.593923 2.122444 4.499953 3.273432 7 O 3.296067 2.473883 3.195573 2.828376 1.206956 8 O 2.398292 4.445282 2.625694 5.206346 4.044693 9 O 2.308791 4.005923 3.241473 5.035298 3.422948 10 O 3.385431 2.292048 3.837152 3.048016 1.385552 11 C 3.654048 5.352142 4.474691 6.343958 4.549312 12 H 3.974575 6.006980 4.746386 6.988545 5.369124 13 H 4.033057 5.484118 4.666533 6.380392 4.466827 14 H 4.304710 5.772928 5.235147 6.806903 4.939309 15 C 4.438339 3.665227 4.939285 4.322947 2.422467 16 H 5.188963 4.256641 5.763233 4.881918 3.248907 17 H 4.263287 4.125618 4.894869 4.926810 2.842587 18 H 4.966058 3.967789 5.268026 4.405883 2.601736 19 C 1.356714 2.322569 2.166897 3.318312 2.897022 20 H 2.186090 3.259782 3.149615 4.278127 3.660568 21 C 2.263464 1.360765 2.497098 2.150299 2.534797 22 H 3.190264 2.169633 3.324295 2.572067 3.491765 6 7 8 9 10 6 C 0.000000 7 O 3.465021 0.000000 8 O 1.204881 3.910324 0.000000 9 O 1.382826 3.735370 2.274586 0.000000 10 O 3.813763 2.261890 4.765475 3.445595 0.000000 11 C 2.395443 4.591449 2.680229 1.449312 4.492189 12 H 2.638258 5.404121 2.625880 2.091257 5.438056 13 H 2.720187 4.227059 2.711976 2.085720 4.538579 14 H 3.253041 5.108008 3.730482 2.001604 4.566621 15 C 4.443403 2.690694 5.244436 3.792290 1.452493 16 H 5.294804 3.693940 6.186794 4.505008 2.002514 17 H 3.936582 2.970946 4.669822 3.084304 2.072507 18 H 4.939507 2.442874 5.567934 4.484050 2.105662 19 C 2.501108 3.843004 3.617598 2.721828 3.090462 20 H 2.908762 4.625452 4.066897 2.700308 3.488333 21 C 3.598188 3.630823 4.617662 3.900659 2.829692 22 H 4.578079 4.596997 5.582898 4.874285 3.667014 11 12 13 14 15 11 C 0.000000 12 H 1.095204 0.000000 13 H 1.095328 1.799404 0.000000 14 H 1.094131 1.814439 1.816957 0.000000 15 C 4.416567 5.481359 4.256082 4.317876 0.000000 16 H 5.110660 6.177838 5.070834 4.808134 1.094809 17 H 3.455656 4.543885 3.278493 3.303687 1.094549 18 H 5.014206 6.067189 4.632963 5.043082 1.095512 19 C 4.160040 4.576559 4.725629 4.507466 4.306229 20 H 4.018459 4.391106 4.777970 4.149642 4.537193 21 C 5.342391 5.883514 5.737122 5.663373 4.261623 22 H 6.319214 6.812021 6.778349 6.581616 5.105051 16 17 18 19 20 16 H 0.000000 17 H 1.815340 0.000000 18 H 1.815621 1.804506 0.000000 19 C 4.802954 4.272326 5.030679 0.000000 20 H 4.869034 4.379650 5.419166 1.081824 0.000000 21 C 4.670276 4.586342 4.838376 1.458378 2.263185 22 H 5.358747 5.518158 5.688214 2.246022 2.800131 21 22 21 C 0.000000 22 H 1.083567 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040171 0.7877966 0.6313750 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7498106164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000281 -0.000227 -0.000062 Rot= 1.000000 -0.000011 0.000036 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.176042655618 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=5.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.30D-05 Max=2.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.92D-06 Max=6.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.64D-07 Max=7.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.55D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=2.60D-08 Max=2.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.11D-09 Max=4.49D-08 NDo= 69 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 0.010718896 0.002117105 -0.004018325 2 6 -0.025989900 -0.004155970 -0.007803147 3 1 0.000185952 -0.000875795 -0.000004134 4 1 -0.004128009 -0.001707540 -0.002457341 5 6 -0.006505712 0.001901230 0.000544150 6 6 0.010191765 0.002865825 -0.003051890 7 8 0.002288840 0.005562790 -0.000907163 8 8 0.006396103 -0.002148657 0.001568664 9 8 0.004810582 -0.000387532 -0.000536945 10 8 0.001086596 0.000212301 0.000194996 11 6 0.001060074 -0.002549186 -0.000376580 12 1 0.000190969 -0.000401091 -0.000068188 13 1 -0.000007635 -0.000149618 0.000001425 14 1 0.000002173 -0.000243705 0.000001505 15 6 0.000926781 0.000616656 0.000426522 16 1 0.000075345 0.000034444 0.000038981 17 1 0.000074830 0.000032588 0.000047508 18 1 0.000075481 0.000060575 0.000035676 19 6 -0.000500867 -0.006404437 0.004577070 20 1 -0.001170907 -0.001585379 0.000130427 21 6 -0.001151862 0.005253909 0.010226491 22 1 0.001370504 0.001951486 0.001430296 ------------------------------------------------------------------- Cartesian Forces: Max 0.025989900 RMS 0.004622553 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 = 0.000000330 at pt 33 Maximum DWI gradient std dev = 0.002009152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 2.47598 # 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 0.565643 1.469270 0.055554 2 6 0 -1.886962 1.163828 0.316912 3 1 0 0.243714 1.950415 0.994912 4 1 0 -2.702477 1.500554 0.964130 5 6 0 -1.490841 -0.245209 0.619578 6 6 0 1.677120 0.555467 0.288882 7 8 0 -1.208100 -0.812260 1.646664 8 8 0 2.439781 0.531839 1.221326 9 8 0 1.669699 -0.409871 -0.701470 10 8 0 -1.731973 -0.948905 -0.549271 11 6 0 2.738643 -1.385536 -0.628691 12 1 0 3.706311 -0.873302 -0.601641 13 1 0 2.606409 -2.001527 0.267330 14 1 0 2.607064 -1.962139 -1.549186 15 6 0 -1.559983 -2.390222 -0.505284 16 1 0 -2.135321 -2.728709 -1.373092 17 1 0 -0.492578 -2.608751 -0.609837 18 1 0 -1.953567 -2.798429 0.432032 19 6 0 -0.103853 1.611168 -1.113874 20 1 0 0.274526 1.419810 -2.109389 21 6 0 -1.503671 1.864583 -0.782384 22 1 0 -2.092274 2.643429 -1.253482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485332 0.000000 3 H 1.103418 2.370271 0.000000 4 H 3.392212 1.094231 2.980497 0.000000 5 C 2.736181 1.494624 2.823176 2.152781 0.000000 6 C 1.457689 3.615740 2.121088 4.531007 3.284269 7 O 3.298966 2.476695 3.188247 2.836922 1.206813 8 O 2.397956 4.465208 2.624182 5.239024 4.051629 9 O 2.307205 4.020382 3.237607 5.053699 3.429474 10 O 3.390047 2.288653 3.833262 3.038439 1.385474 11 C 3.652402 5.365599 4.470943 6.361791 4.554894 12 H 3.972825 6.023151 4.744675 7.011376 5.375525 13 H 4.031873 5.496573 4.661497 6.397997 4.471710 14 H 4.303157 5.783620 5.231246 6.818961 4.944109 15 C 4.441677 3.662538 4.934069 4.313074 2.423051 16 H 5.192231 4.250840 5.758598 4.865279 3.248671 17 H 4.265305 4.127411 4.889104 4.924166 2.845052 18 H 4.970051 3.964488 5.262737 4.396049 2.601581 19 C 1.354962 2.329537 2.163993 3.329142 2.893912 20 H 2.184989 3.259524 3.149472 4.279672 3.651858 21 C 2.267261 1.358831 2.493892 2.149410 2.533156 22 H 3.186965 2.167374 3.315476 2.568329 3.494896 6 7 8 9 10 6 C 0.000000 7 O 3.469690 0.000000 8 O 1.204850 3.910825 0.000000 9 O 1.383015 3.735957 2.275300 0.000000 10 O 3.819365 2.261690 4.767719 3.447476 0.000000 11 C 2.395050 4.591586 2.681083 1.449090 4.492590 12 H 2.636670 5.404631 2.627114 2.091058 5.439062 13 H 2.720709 4.226984 2.712161 2.085514 4.538326 14 H 3.252941 5.107950 3.731440 2.001702 4.566587 15 C 4.448215 2.691591 5.245734 3.793562 1.452208 16 H 5.299309 3.694786 6.188193 4.506247 2.002267 17 H 3.940503 2.971725 4.670674 3.085273 2.072403 18 H 4.944795 2.444569 5.569127 4.485320 2.105421 19 C 2.500818 3.835745 3.617759 2.720324 3.086021 20 H 2.909650 4.613919 4.070686 2.697494 3.474308 21 C 3.602614 3.626724 4.619726 3.905120 2.832345 22 H 4.576768 4.597216 5.578800 4.876453 3.678395 11 12 13 14 15 11 C 0.000000 12 H 1.095216 0.000000 13 H 1.095346 1.799386 0.000000 14 H 1.094118 1.814318 1.816943 0.000000 15 C 4.416198 5.481257 4.255212 4.317090 0.000000 16 H 5.110164 6.177567 5.069889 4.807167 1.094842 17 H 3.455054 4.543404 3.277478 3.302766 1.094550 18 H 5.013805 6.067027 4.632015 5.042219 1.095493 19 C 4.158777 4.577371 4.722797 4.506339 4.301374 20 H 4.016754 4.394180 4.774099 4.146341 4.522711 21 C 5.346413 5.888344 5.739465 5.668327 4.264190 22 H 6.321446 6.812920 6.779830 6.586537 5.116715 16 17 18 19 20 16 H 0.000000 17 H 1.815366 0.000000 18 H 1.815591 1.804428 0.000000 19 C 4.798812 4.267655 5.025517 0.000000 20 H 4.853834 4.366510 5.405253 1.082053 0.000000 21 C 4.673997 4.589422 4.839514 1.460684 2.262908 22 H 5.373641 5.527992 5.698597 2.244743 2.798493 21 22 21 C 0.000000 22 H 1.083968 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051009 0.7860669 0.6300763 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6259156824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000265 -0.000221 -0.000066 Rot= 1.000000 -0.000008 0.000035 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178162906015 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.26D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.86D-06 Max=6.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.46D-07 Max=7.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.50D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.49D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.90D-09 Max=4.06D-08 NDo= 69 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 0.009834473 0.001801873 -0.003398961 2 6 -0.024607603 -0.004066541 -0.007645194 3 1 0.000304203 -0.000670441 -0.000018726 4 1 -0.003865639 -0.001619445 -0.002405853 5 6 -0.006886872 0.001753856 0.000389821 6 6 0.009780598 0.002611929 -0.002840211 7 8 0.002164035 0.005895416 -0.000958352 8 8 0.006587399 -0.002067703 0.001286006 9 8 0.005086590 -0.000272796 -0.000566044 10 8 0.000922616 0.000036834 0.000067447 11 6 0.001142577 -0.002653816 -0.000385442 12 1 0.000204672 -0.000424766 -0.000072418 13 1 -0.000009256 -0.000155236 0.000001091 14 1 -0.000006707 -0.000249677 0.000000937 15 6 0.001005060 0.000521944 0.000425805 16 1 0.000087902 0.000015412 0.000039124 17 1 0.000084554 0.000037821 0.000050196 18 1 0.000085751 0.000051737 0.000036788 19 6 -0.000944220 -0.005993928 0.004646562 20 1 -0.001146402 -0.001482268 0.000165463 21 6 -0.001104026 0.005125382 0.009810633 22 1 0.001280297 0.001804414 0.001371328 ------------------------------------------------------------------- Cartesian Forces: Max 0.024607603 RMS 0.004432511 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 = 0.000000252 at pt 33 Maximum DWI gradient std dev = 0.002032207 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 2.65283 # 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 0.572070 1.470399 0.053432 2 6 0 -1.903256 1.161073 0.311749 3 1 0 0.246541 1.945702 0.994770 4 1 0 -2.733292 1.487965 0.945230 5 6 0 -1.495639 -0.244065 0.619787 6 6 0 1.683637 0.557162 0.287015 7 8 0 -1.207034 -0.809161 1.646161 8 8 0 2.443199 0.530805 1.221910 9 8 0 1.672370 -0.409982 -0.701771 10 8 0 -1.731549 -0.948934 -0.549271 11 6 0 2.739450 -1.387379 -0.628955 12 1 0 3.708031 -0.876840 -0.602244 13 1 0 2.606327 -2.002810 0.267340 14 1 0 2.606974 -1.964189 -1.549180 15 6 0 -1.559270 -2.389901 -0.504993 16 1 0 -2.134553 -2.728668 -1.372774 17 1 0 -0.491848 -2.608419 -0.609418 18 1 0 -1.952827 -2.798049 0.432337 19 6 0 -0.104617 1.607216 -1.110659 20 1 0 0.265382 1.408118 -2.108058 21 6 0 -1.504408 1.868021 -0.775841 22 1 0 -2.082427 2.657770 -1.242739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.507918 0.000000 3 H 1.103630 2.388261 0.000000 4 H 3.423599 1.094128 3.015192 0.000000 5 C 2.745099 1.495143 2.823275 2.153515 0.000000 6 C 1.457445 3.637461 2.119954 4.561678 3.295527 7 O 3.301271 2.479356 3.182209 2.845621 1.206677 8 O 2.397770 4.485232 2.622752 5.271505 4.059238 9 O 2.305824 4.034915 3.234267 5.071949 3.436615 10 O 3.394567 2.285381 3.830903 3.029108 1.385349 11 C 3.651039 5.379057 4.467718 6.379387 4.560976 12 H 3.971612 6.039456 4.743323 7.034034 5.382560 13 H 4.030774 5.508944 4.657090 6.415339 4.477000 14 H 4.301813 5.794178 5.227865 6.830658 4.949210 15 C 4.444814 3.659893 4.930283 4.303409 2.423591 16 H 5.195386 4.245139 5.755398 4.848879 3.248348 17 H 4.267089 4.129127 4.884532 4.921521 2.847580 18 H 4.973764 3.961269 5.258966 4.386583 2.601345 19 C 1.353415 2.336106 2.161184 3.339287 2.890783 20 H 2.184027 3.258756 3.149110 4.280303 3.643082 21 C 2.271026 1.357095 2.491369 2.148647 2.531553 22 H 3.183750 2.165326 3.307201 2.565011 3.497710 6 7 8 9 10 6 C 0.000000 7 O 3.474204 0.000000 8 O 1.204847 3.911482 0.000000 9 O 1.383181 3.736722 2.275918 0.000000 10 O 3.825074 2.261543 4.770244 3.449694 0.000000 11 C 2.394783 4.591865 2.681958 1.448885 4.493152 12 H 2.635397 5.405347 2.628461 2.090880 5.440316 13 H 2.721249 4.227016 2.712382 2.085318 4.538136 14 H 3.252902 5.107930 3.732393 2.001786 4.566546 15 C 4.452966 2.692634 5.247139 3.795036 1.451905 16 H 5.303787 3.695777 6.189698 4.507684 2.002005 17 H 3.944265 2.972618 4.671508 3.086340 2.072286 18 H 4.949993 2.446478 5.570434 4.486772 2.105172 19 C 2.500792 3.828088 3.618135 2.719183 3.081552 20 H 2.910662 4.602011 4.074463 2.694948 3.460238 21 C 3.607166 3.622407 4.621986 3.909821 2.835165 22 H 4.575581 4.596920 5.574922 4.878754 3.689489 11 12 13 14 15 11 C 0.000000 12 H 1.095223 0.000000 13 H 1.095363 1.799371 0.000000 14 H 1.094108 1.814205 1.816931 0.000000 15 C 4.415813 5.481174 4.254237 4.316149 0.000000 16 H 5.109621 6.177279 5.068805 4.805999 1.094878 17 H 3.454361 4.542841 3.276302 3.301649 1.094551 18 H 5.013362 6.066854 4.630930 5.041182 1.095473 19 C 4.157927 4.578789 4.720210 4.505547 4.296486 20 H 4.015416 4.397766 4.770426 4.143411 4.508229 21 C 5.350658 5.893549 5.741924 5.673389 4.266881 22 H 6.323801 6.814184 6.781280 6.591426 5.128055 16 17 18 19 20 16 H 0.000000 17 H 1.815393 0.000000 18 H 1.815561 1.804348 0.000000 19 C 4.794709 4.262952 5.020267 0.000000 20 H 4.838733 4.353377 5.391281 1.082287 0.000000 21 C 4.677923 4.592547 4.840763 1.462716 2.262404 22 H 5.388260 5.537489 5.708646 2.243400 2.796894 21 22 21 C 0.000000 22 H 1.084345 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2061982 0.7842885 0.6287310 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4968826551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000249 -0.000217 -0.000067 Rot= 1.000000 -0.000005 0.000034 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180182704423 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.22D-05 Max=2.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.79D-06 Max=6.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.29D-07 Max=8.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.46D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.41D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-09 Max=3.70D-08 NDo= 69 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 0.008988717 0.001513895 -0.002807965 2 6 -0.023178647 -0.003930899 -0.007448297 3 1 0.000397863 -0.000493184 -0.000023420 4 1 -0.003592483 -0.001520345 -0.002332560 5 6 -0.007162675 0.001613721 0.000222995 6 6 0.009309620 0.002345536 -0.002617289 7 8 0.001991371 0.006199989 -0.001010133 8 8 0.006739447 -0.001964463 0.000982802 9 8 0.005333257 -0.000158131 -0.000606154 10 8 0.000730330 -0.000144519 -0.000063172 11 6 0.001217931 -0.002739263 -0.000388299 12 1 0.000216862 -0.000445328 -0.000075747 13 1 -0.000010806 -0.000159474 0.000001093 14 1 -0.000015352 -0.000253973 0.000000740 15 6 0.001082853 0.000415168 0.000424546 16 1 0.000101018 -0.000005628 0.000039314 17 1 0.000094511 0.000043525 0.000052863 18 1 0.000096295 0.000041773 0.000037921 19 6 -0.001311487 -0.005579860 0.004730910 20 1 -0.001115004 -0.001384943 0.000200646 21 6 -0.001098573 0.004947399 0.009370980 22 1 0.001184951 0.001659005 0.001308227 ------------------------------------------------------------------- Cartesian Forces: Max 0.023178647 RMS 0.004237465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 28 Maximum DWI gradient std dev = 0.002064283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 2.82969 # 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 0.578247 1.471393 0.051614 2 6 0 -1.919383 1.158282 0.306469 3 1 0 0.250233 1.942125 0.994597 4 1 0 -2.763394 1.475581 0.926024 5 6 0 -1.500854 -0.242956 0.619883 6 6 0 1.690147 0.558753 0.285212 7 8 0 -1.206015 -0.805741 1.645605 8 8 0 2.446870 0.529777 1.222357 9 8 0 1.675307 -0.410037 -0.702112 10 8 0 -1.731213 -0.949062 -0.549342 11 6 0 2.740351 -1.389375 -0.629234 12 1 0 3.709942 -0.880728 -0.602904 13 1 0 2.606228 -2.004191 0.267353 14 1 0 2.606807 -1.966378 -1.549175 15 6 0 -1.558463 -2.389644 -0.504688 16 1 0 -2.133631 -2.728812 -1.372437 17 1 0 -0.490994 -2.608018 -0.608954 18 1 0 -1.951956 -2.797739 0.432667 19 6 0 -0.105662 1.603349 -1.107212 20 1 0 0.256046 1.396613 -2.106356 21 6 0 -1.505191 1.871501 -0.769277 22 1 0 -2.072870 2.671638 -1.231972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.530048 0.000000 3 H 1.103812 2.407314 0.000000 4 H 3.454153 1.094021 3.050297 0.000000 5 C 2.754013 1.495615 2.825119 2.154321 0.000000 6 C 1.457327 3.659042 2.119033 4.591866 3.307148 7 O 3.302989 2.481847 3.177300 2.854410 1.206549 8 O 2.397714 4.505334 2.621415 5.303698 4.067508 9 O 2.304652 4.049525 3.231459 5.090034 3.444356 10 O 3.399023 2.282262 3.829992 3.020099 1.385185 11 C 3.649965 5.392515 4.465021 6.396718 4.567536 12 H 3.970942 6.055891 4.742373 7.056478 5.390209 13 H 4.029756 5.521224 4.653279 6.432378 4.482671 14 H 4.300681 5.804594 5.225000 6.841985 4.954581 15 C 4.447765 3.657324 4.927825 4.294038 2.424097 16 H 5.198454 4.239590 5.753547 4.832851 3.247957 17 H 4.268633 4.130776 4.881045 4.918917 2.850154 18 H 4.977210 3.958167 5.256588 4.377568 2.601049 19 C 1.352043 2.342255 2.158479 3.348718 2.887605 20 H 2.183172 3.257455 3.148576 4.280021 3.634180 21 C 2.274788 1.355531 2.489528 2.147993 2.529964 22 H 3.180661 2.163470 3.299486 2.562093 3.500204 6 7 8 9 10 6 C 0.000000 7 O 3.478544 0.000000 8 O 1.204869 3.912329 0.000000 9 O 1.383323 3.737696 2.276431 0.000000 10 O 3.830887 2.261452 4.773077 3.452285 0.000000 11 C 2.394649 4.592312 2.682846 1.448701 4.493901 12 H 2.634469 5.406297 2.629915 2.090725 5.441848 13 H 2.721801 4.227181 2.712641 2.085138 4.538026 14 H 3.252926 5.107966 3.733331 2.001851 4.566511 15 C 4.457629 2.693832 5.248657 3.796721 1.451590 16 H 5.308216 3.696924 6.191312 4.509330 2.001733 17 H 3.947828 2.973633 4.672313 3.087501 2.072157 18 H 4.955068 2.448612 5.571862 4.488417 2.104917 19 C 2.500990 3.820012 3.618683 2.718396 3.077083 20 H 2.911744 4.589684 4.078167 2.692617 3.446111 21 C 3.611847 3.617842 4.624458 3.914779 2.838139 22 H 4.574541 4.596091 5.571297 4.881219 3.700295 11 12 13 14 15 11 C 0.000000 12 H 1.095227 0.000000 13 H 1.095379 1.799361 0.000000 14 H 1.094101 1.814103 1.816921 0.000000 15 C 4.415410 5.481109 4.253148 4.315041 0.000000 16 H 5.109025 6.176968 5.067567 4.804612 1.094916 17 H 3.453562 4.542183 3.274951 3.300317 1.094554 18 H 5.012870 6.066665 4.629697 5.039959 1.095451 19 C 4.157481 4.580807 4.717851 4.505083 4.291580 20 H 4.014398 4.401823 4.766897 4.140802 4.493721 21 C 5.355143 5.899157 5.744506 5.678564 4.269685 22 H 6.326312 6.815860 6.782721 6.596302 5.139079 16 17 18 19 20 16 H 0.000000 17 H 1.815421 0.000000 18 H 1.815532 1.804267 0.000000 19 C 4.790680 4.258211 5.014938 0.000000 20 H 4.823724 4.340202 5.377220 1.082526 0.000000 21 C 4.682053 4.595693 4.842115 1.464509 2.261693 22 H 5.402618 5.546644 5.718368 2.242034 2.795369 21 22 21 C 0.000000 22 H 1.084696 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073119 0.7824626 0.6273385 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3629943047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000232 -0.000214 -0.000067 Rot= 1.000000 -0.000003 0.000033 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182100567264 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.73D-06 Max=6.13D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.13D-07 Max=8.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.43D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.34D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.51D-09 Max=3.40D-08 NDo= 69 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 0.008189494 0.001254541 -0.002246548 2 6 -0.021735519 -0.003757739 -0.007214827 3 1 0.000469300 -0.000344184 -0.000020066 4 1 -0.003316344 -0.001413990 -0.002240741 5 6 -0.007337533 0.001482896 0.000046264 6 6 0.008798763 0.002074157 -0.002391154 7 8 0.001775550 0.006472596 -0.001062214 8 8 0.006855066 -0.001842923 0.000668737 9 8 0.005546334 -0.000046806 -0.000658101 10 8 0.000514159 -0.000328031 -0.000192674 11 6 0.001285101 -0.002804431 -0.000385218 12 1 0.000227328 -0.000462424 -0.000078060 13 1 -0.000012311 -0.000162163 0.000001506 14 1 -0.000023316 -0.000256703 0.000000990 15 6 0.001159837 0.000299597 0.000423696 16 1 0.000114514 -0.000028096 0.000039616 17 1 0.000104593 0.000049678 0.000055516 18 1 0.000107007 0.000030958 0.000039129 19 6 -0.001606863 -0.005171961 0.004822547 20 1 -0.001077569 -0.001293672 0.000235259 21 6 -0.001125289 0.004730855 0.008914173 22 1 0.001087700 0.001517845 0.001242168 ------------------------------------------------------------------- Cartesian Forces: Max 0.021735519 RMS 0.004041558 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 = 0.000000148 at pt 28 Maximum DWI gradient std dev = 0.002098512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 3.00654 # 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 0.584181 1.472256 0.050113 2 6 0 -1.935319 1.155476 0.301087 3 1 0 0.254693 1.939567 0.994462 4 1 0 -2.792692 1.463476 0.906631 5 6 0 -1.506458 -0.241880 0.619846 6 6 0 1.696624 0.560227 0.283479 7 8 0 -1.205074 -0.801985 1.644989 8 8 0 2.450803 0.528765 1.222649 9 8 0 1.678520 -0.410033 -0.702505 10 8 0 -1.730988 -0.949302 -0.549489 11 6 0 2.741350 -1.391524 -0.629524 12 1 0 3.712046 -0.884971 -0.603617 13 1 0 2.606109 -2.005666 0.267372 14 1 0 2.606564 -1.968709 -1.549165 15 6 0 -1.557553 -2.389463 -0.504366 16 1 0 -2.132533 -2.729171 -1.372077 17 1 0 -0.490000 -2.607538 -0.608440 18 1 0 -1.950940 -2.797512 0.433028 19 6 0 -0.106966 1.599572 -1.103502 20 1 0 0.246547 1.385262 -2.104250 21 6 0 -1.506045 1.875003 -0.762699 22 1 0 -2.063645 2.685022 -1.221202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.551709 0.000000 3 H 1.103965 2.427286 0.000000 4 H 3.483816 1.093909 3.085601 0.000000 5 C 2.762903 1.496040 2.828552 2.155199 0.000000 6 C 1.457321 3.680440 2.118311 4.621486 3.319074 7 O 3.304124 2.484146 3.173360 2.863218 1.206427 8 O 2.397768 4.525495 2.620178 5.335522 4.076418 9 O 2.303697 4.064215 3.229180 5.107944 3.452676 10 O 3.403451 2.279325 3.830442 3.011478 1.384993 11 C 3.649180 5.405967 4.462842 6.413768 4.574547 12 H 3.970821 6.072450 4.741852 7.078677 5.398446 13 H 4.028813 5.533401 4.650020 6.449082 4.488696 14 H 4.299763 5.814866 5.222639 6.852941 4.960191 15 C 4.450545 3.654867 4.926583 4.285046 2.424577 16 H 5.201457 4.234248 5.752954 4.817324 3.247514 17 H 4.269927 4.132368 4.878527 4.916400 2.852755 18 H 4.980400 3.955220 5.255468 4.369080 2.600715 19 C 1.350823 2.347970 2.155887 3.357422 2.884346 20 H 2.182394 3.255608 3.147910 4.278843 3.625096 21 C 2.278577 1.354118 2.488370 2.147435 2.528364 22 H 3.177739 2.161792 3.292349 2.559562 3.502381 6 7 8 9 10 6 C 0.000000 7 O 3.482697 0.000000 8 O 1.204913 3.913400 0.000000 9 O 1.383436 3.738912 2.276835 0.000000 10 O 3.836800 2.261420 4.776247 3.455281 0.000000 11 C 2.394652 4.592953 2.683742 1.448537 4.494860 12 H 2.633907 5.407512 2.631469 2.090592 5.443684 13 H 2.722357 4.227504 2.712935 2.084977 4.538015 14 H 3.253013 5.108077 3.734246 2.001892 4.566497 15 C 4.462179 2.695191 5.250291 3.798627 1.451268 16 H 5.312575 3.698231 6.193038 4.511192 2.001455 17 H 3.951149 2.974776 4.673072 3.088747 2.072021 18 H 4.959989 2.450978 5.573415 4.490264 2.104661 19 C 2.501378 3.811498 3.619363 2.717953 3.072643 20 H 2.912843 4.576903 4.081738 2.690450 3.431926 21 C 3.616658 3.613005 4.627160 3.920008 2.841260 22 H 4.573668 4.594716 5.567952 4.883872 3.710818 11 12 13 14 15 11 C 0.000000 12 H 1.095226 0.000000 13 H 1.095391 1.799354 0.000000 14 H 1.094098 1.814013 1.816913 0.000000 15 C 4.414987 5.481061 4.251936 4.313758 0.000000 16 H 5.108368 6.176627 5.066161 4.802989 1.094955 17 H 3.452645 4.541416 3.273406 3.298754 1.094558 18 H 5.012325 6.066453 4.628300 5.038536 1.095429 19 C 4.157429 4.583415 4.715699 4.504941 4.286673 20 H 4.013652 4.406307 4.763457 4.138469 4.479169 21 C 5.359879 5.905188 5.747213 5.683855 4.272594 22 H 6.329004 6.817982 6.784174 6.601184 5.149794 16 17 18 19 20 16 H 0.000000 17 H 1.815448 0.000000 18 H 1.815503 1.804187 0.000000 19 C 4.786760 4.253419 5.009542 0.000000 20 H 4.808811 4.326939 5.363052 1.082773 0.000000 21 C 4.686390 4.598839 4.843561 1.466094 2.260793 22 H 5.416733 5.555450 5.727771 2.240680 2.793946 21 22 21 C 0.000000 22 H 1.085023 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084447 0.7805906 0.6258988 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2245277766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000214 -0.000212 -0.000064 Rot= 1.000000 -0.000001 0.000031 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183916868323 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=2.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.67D-06 Max=6.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.98D-07 Max=8.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.40D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.29D-08 Max=1.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.14D-08 NDo= 69 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 0.007440284 0.001022730 -0.001715378 2 6 -0.020303498 -0.003555160 -0.006948408 3 1 0.000521203 -0.000222104 -0.000010440 4 1 -0.003043566 -0.001303742 -0.002133913 5 6 -0.007418974 0.001362608 -0.000137222 6 6 0.008265817 0.001804762 -0.002168622 7 8 0.001522370 0.006709369 -0.001114005 8 8 0.006937114 -0.001707255 0.000352493 9 8 0.005722286 0.000058636 -0.000721788 10 8 0.000278831 -0.000510251 -0.000317481 11 6 0.001343272 -0.002848513 -0.000376489 12 1 0.000235906 -0.000475775 -0.000079280 13 1 -0.000013800 -0.000163162 0.000002383 14 1 -0.000030206 -0.000257986 0.000001740 15 6 0.001235637 0.000178639 0.000424186 16 1 0.000128209 -0.000051400 0.000040093 17 1 0.000114689 0.000056269 0.000058170 18 1 0.000117793 0.000019583 0.000040470 19 6 -0.001835943 -0.004777716 0.004914477 20 1 -0.001034881 -0.001208209 0.000268602 21 6 -0.001173766 0.004485925 0.008446310 22 1 0.000991223 0.001382750 0.001174104 ------------------------------------------------------------------- Cartesian Forces: Max 0.020303498 RMS 0.003848032 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 = 0.000000112 at pt 28 Maximum DWI gradient std dev = 0.002129672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 3.18339 # 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 0.589879 1.472993 0.048941 2 6 0 -1.951042 1.152679 0.295622 3 1 0 0.259831 1.937906 0.994426 4 1 0 -2.821112 1.451717 0.887171 5 6 0 -1.512420 -0.240833 0.619656 6 6 0 1.703046 0.561573 0.281821 7 8 0 -1.204240 -0.797879 1.644307 8 8 0 2.455004 0.527780 1.222768 9 8 0 1.682013 -0.409967 -0.702963 10 8 0 -1.730896 -0.949665 -0.549719 11 6 0 2.742450 -1.393825 -0.629821 12 1 0 3.714348 -0.889568 -0.604377 13 1 0 2.605970 -2.007229 0.267404 14 1 0 2.606247 -1.971182 -1.549146 15 6 0 -1.556530 -2.389369 -0.504024 16 1 0 -2.131241 -2.729776 -1.371691 17 1 0 -0.488852 -2.606965 -0.607870 18 1 0 -1.949761 -2.797382 0.433423 19 6 0 -0.108507 1.595885 -1.099507 20 1 0 0.236925 1.374043 -2.101711 21 6 0 -1.506992 1.878505 -0.756121 22 1 0 -2.054782 2.697915 -1.210457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.572884 0.000000 3 H 1.104092 2.448034 0.000000 4 H 3.512541 1.093791 3.120913 0.000000 5 C 2.771746 1.496416 2.833413 2.156146 0.000000 6 C 1.457416 3.701615 2.117774 4.650464 3.331247 7 O 3.304681 2.486230 3.170232 2.871970 1.206310 8 O 2.397914 4.545695 2.619042 5.366907 4.085947 9 O 2.302967 4.078986 3.227420 5.125674 3.461551 10 O 3.407883 2.276601 3.832159 3.003308 1.384779 11 C 3.648688 5.419408 4.461166 6.430521 4.581975 12 H 3.971250 6.089122 4.741779 7.100604 5.407238 13 H 4.027939 5.545463 4.647259 6.465418 4.495038 14 H 4.299065 5.824994 5.220766 6.863535 4.966007 15 C 4.453166 3.652557 4.926442 4.276510 2.425039 16 H 5.204418 4.229168 5.753521 4.802423 3.247037 17 H 4.270962 4.133910 4.876857 4.914009 2.855362 18 H 4.983342 3.952464 5.255471 4.361190 2.600364 19 C 1.349733 2.353243 2.153418 3.365398 2.880976 20 H 2.181667 3.253215 3.147147 4.276803 3.615781 21 C 2.282418 1.352836 2.487892 2.146967 2.526734 22 H 3.175019 2.160276 3.285812 2.557405 3.504242 6 7 8 9 10 6 C 0.000000 7 O 3.486658 0.000000 8 O 1.204975 3.914733 0.000000 9 O 1.383522 3.740402 2.277130 0.000000 10 O 3.842818 2.261449 4.779781 3.458715 0.000000 11 C 2.394793 4.593818 2.684636 1.448396 4.496055 12 H 2.633723 5.409019 2.633112 2.090483 5.445850 13 H 2.722907 4.228011 2.713259 2.084839 4.538120 14 H 3.253162 5.108286 3.735129 2.001905 4.566526 15 C 4.466592 2.696715 5.252045 3.800759 1.450944 16 H 5.316845 3.699703 6.194880 4.513272 2.001178 17 H 3.954187 2.976049 4.673772 3.090064 2.071882 18 H 4.964731 2.453579 5.575098 4.492316 2.104406 19 C 2.501918 3.802532 3.620138 2.717840 3.068263 20 H 2.913906 4.563645 4.085119 2.688396 3.417692 21 C 3.621599 3.607872 4.630105 3.925518 2.844518 22 H 4.572977 4.592786 5.564912 4.886729 3.721064 11 12 13 14 15 11 C 0.000000 12 H 1.095221 0.000000 13 H 1.095402 1.799353 0.000000 14 H 1.094098 1.813936 1.816908 0.000000 15 C 4.414539 5.481024 4.250592 4.312293 0.000000 16 H 5.107641 6.176249 5.064571 4.801119 1.094996 17 H 3.451594 4.540524 3.271653 3.296947 1.094563 18 H 5.011716 6.066211 4.626725 5.036903 1.095405 19 C 4.157755 4.586595 4.713731 4.505112 4.281778 20 H 4.013130 4.411170 4.760051 4.136369 4.464567 21 C 5.364872 5.911654 5.750042 5.689263 4.275600 22 H 6.331896 6.820574 6.785651 6.606086 5.160210 16 17 18 19 20 16 H 0.000000 17 H 1.815474 0.000000 18 H 1.815473 1.804107 0.000000 19 C 4.782978 4.248566 5.004087 0.000000 20 H 4.794004 4.313553 5.348765 1.083028 0.000000 21 C 4.690935 4.601959 4.845098 1.467498 2.259722 22 H 5.430624 5.563901 5.736869 2.239367 2.792649 21 22 21 C 0.000000 22 H 1.085324 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2095986 0.7786741 0.6244119 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0817671682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000197 -0.000211 -0.000058 Rot= 1.000000 0.000001 0.000030 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185633468035 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=2.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.61D-06 Max=5.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.85D-07 Max=8.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.38D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=1.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=2.91D-08 NDo= 69 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 0.006741870 0.000815752 -0.001215083 2 6 -0.018902145 -0.003330646 -0.006653902 3 1 0.000556296 -0.000124709 0.000003831 4 1 -0.002779166 -0.001192510 -0.002015720 5 6 -0.007416813 0.001253356 -0.000323804 6 6 0.007726145 0.001543598 -0.001955215 7 8 0.001238510 0.006906610 -0.001164661 8 8 0.006988363 -0.001561661 0.000041510 9 8 0.005858496 0.000156410 -0.000796197 10 8 0.000029238 -0.000687974 -0.000434617 11 6 0.001391827 -0.002870979 -0.000362590 12 1 0.000242488 -0.000485193 -0.000079363 13 1 -0.000015292 -0.000162371 0.000003743 14 1 -0.000035703 -0.000257931 0.000003012 15 6 0.001309819 0.000055771 0.000426886 16 1 0.000141921 -0.000074962 0.000040806 17 1 0.000124685 0.000063295 0.000060844 18 1 0.000128558 0.000007936 0.000041995 19 6 -0.002004917 -0.004402636 0.005000539 20 1 -0.000987717 -0.001128063 0.000300005 21 6 -0.001234124 0.004221970 0.007973117 22 1 0.000897658 0.001254937 0.001104862 ------------------------------------------------------------------- Cartesian Forces: Max 0.018902145 RMS 0.003659414 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 = 0.000000084 at pt 27 Maximum DWI gradient std dev = 0.002153870 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 3.36024 # 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 0.595344 1.473608 0.048114 2 6 0 -1.966531 1.149911 0.290094 3 1 0 0.265561 1.937018 0.994547 4 1 0 -2.848593 1.440363 0.867768 5 6 0 -1.518705 -0.239809 0.619295 6 6 0 1.709394 0.562782 0.280241 7 8 0 -1.203545 -0.793417 1.643553 8 8 0 2.459479 0.526830 1.222698 9 8 0 1.685789 -0.409838 -0.703498 10 8 0 -1.730961 -0.950161 -0.550033 11 6 0 2.743652 -1.396272 -0.630122 12 1 0 3.716845 -0.894514 -0.605178 13 1 0 2.605806 -2.008868 0.267455 14 1 0 2.605863 -1.973796 -1.549111 15 6 0 -1.555383 -2.389374 -0.503658 16 1 0 -2.129733 -2.730656 -1.371274 17 1 0 -0.487535 -2.606284 -0.607239 18 1 0 -1.948403 -2.797363 0.433858 19 6 0 -0.110263 1.592288 -1.095206 20 1 0 0.227224 1.362943 -2.098714 21 6 0 -1.508048 1.881989 -0.749555 22 1 0 -2.046304 2.710311 -1.199767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.593556 0.000000 3 H 1.104193 2.469418 0.000000 4 H 3.540288 1.093665 3.156057 0.000000 5 C 2.780512 1.496744 2.839541 2.157156 0.000000 6 C 1.457599 3.722531 2.117407 4.678737 3.343610 7 O 3.304668 2.488076 3.167769 2.880591 1.206198 8 O 2.398132 4.565911 2.618007 5.397791 4.096069 9 O 2.302468 4.093835 3.226165 5.143223 3.470947 10 O 3.412349 2.274117 3.835053 2.995642 1.384551 11 C 3.648485 5.432832 4.459968 6.446967 4.589786 12 H 3.972224 6.105895 4.742158 7.122233 5.416545 13 H 4.027122 5.557397 4.644936 6.481362 4.501661 14 H 4.298594 5.834981 5.219356 6.873782 4.971998 15 C 4.455638 3.650428 4.927284 4.268500 2.425489 16 H 5.207355 4.224403 5.755148 4.788264 3.246543 17 H 4.271724 4.135412 4.875907 4.911781 2.857954 18 H 4.986044 3.949932 5.256460 4.353957 2.600021 19 C 1.348757 2.358068 2.151081 3.372655 2.877465 20 H 2.180970 3.250284 3.146315 4.273951 3.606197 21 C 2.286330 1.351671 2.488093 2.146585 2.525052 22 H 3.172530 2.158912 3.279896 2.555609 3.505789 6 7 8 9 10 6 C 0.000000 7 O 3.490431 0.000000 8 O 1.205050 3.916365 0.000000 9 O 1.383579 3.742196 2.277318 0.000000 10 O 3.848947 2.261539 4.783709 3.462612 0.000000 11 C 2.395067 4.594931 2.685520 1.448279 4.497509 12 H 2.633921 5.410845 2.634828 2.090399 5.448370 13 H 2.723436 4.228726 2.713608 2.084725 4.538359 14 H 3.253370 5.108619 3.735972 2.001890 4.566621 15 C 4.470850 2.698404 5.253920 3.803117 1.450625 16 H 5.321009 3.701338 6.196837 4.515566 2.000904 17 H 3.956905 2.977452 4.674395 3.091436 2.071744 18 H 4.969270 2.456415 5.576912 4.494575 2.104157 19 C 2.502576 3.793107 3.620974 2.718041 3.063972 20 H 2.914878 4.549896 4.088255 2.686409 3.403432 21 C 3.626667 3.602428 4.633304 3.931308 2.847906 22 H 4.572480 4.590297 5.562195 4.889799 3.731039 11 12 13 14 15 11 C 0.000000 12 H 1.095212 0.000000 13 H 1.095409 1.799356 0.000000 14 H 1.094102 1.813875 1.816905 0.000000 15 C 4.414063 5.480995 4.249106 4.310644 0.000000 16 H 5.106836 6.175824 5.062781 4.798994 1.095039 17 H 3.450394 4.539491 3.269673 3.294887 1.094568 18 H 5.011036 6.065927 4.624958 5.035054 1.095379 19 C 4.158440 4.590324 4.711922 4.505589 4.276908 20 H 4.012785 4.416359 4.756629 4.134467 4.449919 21 C 5.370122 5.918557 5.752988 5.694790 4.278697 22 H 6.334998 6.823649 6.787159 6.611018 5.170335 16 17 18 19 20 16 H 0.000000 17 H 1.815498 0.000000 18 H 1.815443 1.804032 0.000000 19 C 4.779364 4.243637 4.998583 0.000000 20 H 4.779327 4.300016 5.334362 1.083293 0.000000 21 C 4.695691 4.605029 4.846721 1.468743 2.258497 22 H 5.444309 5.571986 5.745676 2.238116 2.791493 21 22 21 C 0.000000 22 H 1.085601 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2107754 0.7767150 0.6228785 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9350190193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000178 -0.000211 -0.000051 Rot= 1.000000 0.000003 0.000029 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187253412639 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.56D-06 Max=5.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.73D-07 Max=8.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.36D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=1.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.97D-09 Max=2.70D-08 NDo= 69 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 0.006093520 0.000630082 -0.000746494 2 6 -0.017546457 -0.003091091 -0.006337215 3 1 0.000577155 -0.000049340 0.000021323 4 1 -0.002526954 -0.001082731 -0.001889814 5 6 -0.007342399 0.001155077 -0.000509372 6 6 0.007192620 0.001295955 -0.001755096 7 8 0.000931250 0.007061002 -0.001213178 8 8 0.007011458 -0.001410224 -0.000258141 9 8 0.005953359 0.000245452 -0.000879477 10 8 -0.000229719 -0.000858255 -0.000541712 11 6 0.001430374 -0.002871622 -0.000344158 12 1 0.000247021 -0.000490579 -0.000078308 13 1 -0.000016794 -0.000159741 0.000005574 14 1 -0.000039586 -0.000256627 0.000004799 15 6 0.001381891 -0.000065598 0.000432572 16 1 0.000155481 -0.000098241 0.000041817 17 1 0.000134461 0.000070758 0.000063565 18 1 0.000139213 -0.000003690 0.000043756 19 6 -0.002120099 -0.004050515 0.005075490 20 1 -0.000936873 -0.001052678 0.000328855 21 6 -0.001297591 0.003947393 0.007500002 22 1 0.000808671 0.001135213 0.001035213 ------------------------------------------------------------------- Cartesian Forces: Max 0.017546457 RMS 0.003477626 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 = 0.000000061 at pt 27 Maximum DWI gradient std dev = 0.002168461 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 3.53708 # 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 0.600577 1.474100 0.047646 2 6 0 -1.981762 1.147195 0.284528 3 1 0 0.271798 1.936782 0.994875 4 1 0 -2.875086 1.429469 0.848539 5 6 0 -1.525277 -0.238806 0.618745 6 6 0 1.715653 0.563849 0.278739 7 8 0 -1.203021 -0.788596 1.642723 8 8 0 2.464233 0.525927 1.222426 9 8 0 1.689844 -0.409644 -0.704125 10 8 0 -1.731207 -0.950799 -0.550436 11 6 0 2.744958 -1.398859 -0.630423 12 1 0 3.719535 -0.899795 -0.606009 13 1 0 2.605617 -2.010570 0.267532 14 1 0 2.605424 -1.976550 -1.549053 15 6 0 -1.554103 -2.389487 -0.503263 16 1 0 -2.127990 -2.731836 -1.370820 17 1 0 -0.486034 -2.605479 -0.606541 18 1 0 -1.946849 -2.797466 0.434340 19 6 0 -0.112208 1.588780 -1.090584 20 1 0 0.217495 1.351956 -2.095239 21 6 0 -1.509222 1.885436 -0.743018 22 1 0 -2.038225 2.722206 -1.189168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.613706 0.000000 3 H 1.104270 2.491300 0.000000 4 H 3.567023 1.093533 3.190872 0.000000 5 C 2.789167 1.497023 2.846777 2.158224 0.000000 6 C 1.457860 3.743154 2.117195 4.706257 3.356111 7 O 3.304093 2.489662 3.165831 2.889003 1.206089 8 O 2.398406 4.586120 2.617071 5.428122 4.106754 9 O 2.302206 4.108756 3.225394 5.160590 3.480829 10 O 3.416878 2.271898 3.839029 2.988522 1.384314 11 C 3.648567 5.446229 4.459217 6.463100 4.597939 12 H 3.973731 6.122746 4.742983 7.143543 5.426323 13 H 4.026345 5.569184 4.642986 6.496887 4.508523 14 H 4.298354 5.844834 5.218385 6.883706 4.978131 15 C 4.457965 3.648510 4.928990 4.261078 2.425935 16 H 5.210281 4.220005 5.757734 4.774952 3.246049 17 H 4.272195 4.136879 4.875550 4.909749 2.860506 18 H 4.988505 3.947659 5.258298 4.347432 2.599706 19 C 1.347881 2.362449 2.148885 3.379212 2.873785 20 H 2.180282 3.246838 3.145438 4.270351 3.596316 21 C 2.290328 1.350609 2.488964 2.146286 2.523303 22 H 3.170292 2.157691 3.274621 2.554165 3.507029 6 7 8 9 10 6 C 0.000000 7 O 3.494025 0.000000 8 O 1.205137 3.918338 0.000000 9 O 1.383610 3.744325 2.277404 0.000000 10 O 3.855195 2.261689 4.788055 3.466996 0.000000 11 C 2.395468 4.596319 2.686384 1.448187 4.499245 12 H 2.634497 5.413014 2.636597 2.090340 5.451264 13 H 2.723929 4.229668 2.713968 2.084640 4.538748 14 H 3.253635 5.109102 3.736766 2.001845 4.566812 15 C 4.474933 2.700254 5.255917 3.805696 1.450315 16 H 5.325052 3.703133 6.198908 4.518066 2.000640 17 H 3.959266 2.978981 4.674922 3.092840 2.071611 18 H 4.973587 2.459477 5.578858 4.497036 2.103916 19 C 2.503319 3.783221 3.621839 2.718537 3.059801 20 H 2.915710 4.535658 4.091095 2.684445 3.389180 21 C 3.631859 3.596660 4.636764 3.937376 2.851420 22 H 4.572183 4.587254 5.559815 4.893081 3.740749 11 12 13 14 15 11 C 0.000000 12 H 1.095199 0.000000 13 H 1.095413 1.799363 0.000000 14 H 1.094110 1.813829 1.816904 0.000000 15 C 4.413552 5.480967 4.247467 4.308812 0.000000 16 H 5.105941 6.175343 5.060777 4.796607 1.095082 17 H 3.449030 4.538300 3.267450 3.292567 1.094574 18 H 5.010276 6.065590 4.622983 5.032985 1.095352 19 C 4.159464 4.594570 4.710242 4.506362 4.272075 20 H 4.012573 4.421818 4.753146 4.132733 4.435240 21 C 5.375623 5.925891 5.756038 5.700433 4.281876 22 H 6.338313 6.827207 6.788697 6.615988 5.180178 16 17 18 19 20 16 H 0.000000 17 H 1.815519 0.000000 18 H 1.815413 1.803960 0.000000 19 C 4.775944 4.238615 4.993041 0.000000 20 H 4.764813 4.286312 5.319855 1.083569 0.000000 21 C 4.700660 4.608021 4.848428 1.469849 2.257134 22 H 5.457804 5.579693 5.754208 2.236942 2.790487 21 22 21 C 0.000000 22 H 1.085853 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2119768 0.7747156 0.6212996 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7846261800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000159 -0.000212 -0.000041 Rot= 1.000000 0.000004 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188780673977 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.61D-07 Max=8.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.35D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.18D-08 Max=1.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.81D-09 Max=2.51D-08 NDo= 69 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 0.005493800 0.000461966 -0.000310653 2 6 -0.016247762 -0.002842827 -0.006005017 3 1 0.000586123 0.000006779 0.000040813 4 1 -0.002289679 -0.000976365 -0.001759730 5 6 -0.007208010 0.001067278 -0.000689685 6 6 0.006675529 0.001066018 -0.001571120 7 8 0.000608228 0.007169778 -0.001258407 8 8 0.007008966 -0.001256758 -0.000541730 9 8 0.006006388 0.000325331 -0.000969089 10 8 -0.000493249 -0.001018422 -0.000636905 11 6 0.001458752 -0.002850581 -0.000321951 12 1 0.000249510 -0.000491929 -0.000076159 13 1 -0.000018299 -0.000155286 0.000007829 14 1 -0.000041751 -0.000254147 0.000007052 15 6 0.001451289 -0.000182220 0.000441890 16 1 0.000168730 -0.000120745 0.000043174 17 1 0.000143898 0.000078664 0.000066361 18 1 0.000149670 -0.000015012 0.000045792 19 6 -0.002187663 -0.003723653 0.005134998 20 1 -0.000883178 -0.000981533 0.000354610 21 6 -0.001356776 0.003669595 0.007032008 22 1 0.000725484 0.001024070 0.000965918 ------------------------------------------------------------------- Cartesian Forces: Max 0.016247762 RMS 0.003304064 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 = 0.000000043 at pt 26 Maximum DWI gradient std dev = 0.002171712 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 3.71393 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605579 1.474468 0.047553 2 6 0 -1.996715 1.144552 0.278949 3 1 0 0.278463 1.937078 0.995455 4 1 0 -2.900557 1.419077 0.829595 5 6 0 -1.532099 -0.237819 0.617991 6 6 0 1.721811 0.564769 0.277314 7 8 0 -1.202701 -0.783418 1.641813 8 8 0 2.469266 0.525078 1.221939 9 8 0 1.694170 -0.409383 -0.704856 10 8 0 -1.731659 -0.951587 -0.550926 11 6 0 2.746365 -1.401574 -0.630720 12 1 0 3.722408 -0.905391 -0.606862 13 1 0 2.605399 -2.012315 0.267643 14 1 0 2.604943 -1.979438 -1.548965 15 6 0 -1.552680 -2.389715 -0.502833 16 1 0 -2.125993 -2.733339 -1.370321 17 1 0 -0.484335 -2.604533 -0.605767 18 1 0 -1.945082 -2.797702 0.434877 19 6 0 -0.114319 1.585359 -1.085633 20 1 0 0.207793 1.341088 -2.091275 21 6 0 -1.510520 1.888830 -0.736527 22 1 0 -2.030550 2.733596 -1.178697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.633309 0.000000 3 H 1.104324 2.513545 0.000000 4 H 3.592721 1.093392 3.225213 0.000000 5 C 2.797676 1.497253 2.854959 2.159342 0.000000 6 C 1.458189 3.763453 2.117124 4.732984 3.368700 7 O 3.302967 2.490969 3.164289 2.897137 1.205982 8 O 2.398719 4.606296 2.616230 5.457854 4.117972 9 O 2.302183 4.123738 3.225084 5.177772 3.491156 10 O 3.421491 2.269967 3.843992 2.981982 1.384072 11 C 3.648923 5.459585 4.458878 6.478914 4.606394 12 H 3.975753 6.139649 4.744240 7.164512 5.436521 13 H 4.025590 5.580805 4.641341 6.511973 4.515581 14 H 4.298348 5.854557 5.217824 6.893329 4.984381 15 C 4.460148 3.646834 4.931439 4.254297 2.426382 16 H 5.213203 4.216022 5.761172 4.762577 3.245568 17 H 4.272352 4.138316 4.875654 4.907936 2.862993 18 H 4.990724 3.945674 5.260850 4.341654 2.599439 19 C 1.347093 2.366391 2.146838 3.385096 2.869915 20 H 2.179590 3.242906 3.144536 4.266076 3.586125 21 C 2.294417 1.349639 2.490492 2.146069 2.521472 22 H 3.168322 2.156603 3.270003 2.553059 3.507969 6 7 8 9 10 6 C 0.000000 7 O 3.497461 0.000000 8 O 1.205231 3.920689 0.000000 9 O 1.383616 3.746814 2.277396 0.000000 10 O 3.861576 2.261898 4.792845 3.471884 0.000000 11 C 2.395985 4.598004 2.687214 1.448121 4.501284 12 H 2.635437 5.415544 2.638393 2.090305 5.454549 13 H 2.724369 4.230857 2.714329 2.084582 4.539302 14 H 3.253953 5.109763 3.737502 2.001774 4.567130 15 C 4.478828 2.702255 5.258033 3.808486 1.450020 16 H 5.328960 3.705079 6.201089 4.520759 2.000387 17 H 3.961235 2.980625 4.675333 3.094250 2.071486 18 H 4.977664 2.462755 5.580932 4.499691 2.103686 19 C 2.504116 3.772883 3.622705 2.719305 3.055781 20 H 2.916356 4.520948 4.093595 2.682466 3.374982 21 C 3.637165 3.590567 4.640486 3.943707 2.855052 22 H 4.572088 4.583667 5.557783 4.896568 3.750201 11 12 13 14 15 11 C 0.000000 12 H 1.095184 0.000000 13 H 1.095414 1.799375 0.000000 14 H 1.094121 1.813799 1.816906 0.000000 15 C 4.413000 5.480931 4.245666 4.306803 0.000000 16 H 5.104947 6.174792 5.058544 4.793958 1.095126 17 H 3.447485 4.536934 3.264968 3.289985 1.094580 18 H 5.009426 6.065188 4.620787 5.030697 1.095323 19 C 4.160797 4.599297 4.708660 4.507420 4.267289 20 H 4.012451 4.427490 4.749560 4.131140 4.420555 21 C 5.381359 5.933635 5.759174 5.706189 4.285131 22 H 6.341832 6.831233 6.790257 6.620996 5.189747 16 17 18 19 20 16 H 0.000000 17 H 1.815537 0.000000 18 H 1.815382 1.803895 0.000000 19 C 4.772739 4.233483 4.987471 0.000000 20 H 4.750504 4.272435 5.305270 1.083855 0.000000 21 C 4.705842 4.610908 4.850218 1.470832 2.255651 22 H 5.471125 5.587008 5.762481 2.235856 2.789634 21 22 21 C 0.000000 22 H 1.086082 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2132041 0.7726786 0.6196770 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6309773466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000140 -0.000214 -0.000030 Rot= 1.000000 0.000006 0.000026 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190219911992 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.45D-06 Max=5.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.51D-07 Max=8.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.34D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=1.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.33D-08 NDo= 69 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 0.004941003 0.000307917 0.000091250 2 6 -0.015014402 -0.002591582 -0.005664384 3 1 0.000585273 0.000046349 0.000061287 4 1 -0.002069142 -0.000874918 -0.001628762 5 6 -0.007026171 0.000989112 -0.000860531 6 6 0.006182715 0.000856784 -0.001404903 7 8 0.000277095 0.007230973 -0.001299221 8 8 0.006983403 -0.001104704 -0.000805793 9 8 0.006018206 0.000396107 -0.001062002 10 8 -0.000756809 -0.001166149 -0.000718803 11 6 0.001477027 -0.002808401 -0.000296831 12 1 0.000250019 -0.000489335 -0.000073003 13 1 -0.000019771 -0.000149089 0.000010426 14 1 -0.000042193 -0.000250534 0.000009690 15 6 0.001517416 -0.000291112 0.000455300 16 1 0.000181522 -0.000142048 0.000044924 17 1 0.000152877 0.000087014 0.000069260 18 1 0.000159836 -0.000025762 0.000048138 19 6 -0.002213549 -0.003423079 0.005175672 20 1 -0.000827487 -0.000914187 0.000376828 21 6 -0.001405811 0.003394878 0.006573729 22 1 0.000648944 0.000921766 0.000897730 ------------------------------------------------------------------- Cartesian Forces: Max 0.015014402 RMS 0.003139643 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 = 0.000000029 at pt 25 Maximum DWI gradient std dev = 0.002162797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 3.89078 # 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 0.610347 1.474708 0.047846 2 6 0 -2.011365 1.142003 0.273379 3 1 0 0.285473 1.937788 0.996326 4 1 0 -2.924985 1.409225 0.811036 5 6 0 -1.539136 -0.236845 0.617022 6 6 0 1.727859 0.565544 0.275961 7 8 0 -1.202614 -0.777897 1.640819 8 8 0 2.474579 0.524293 1.221230 9 8 0 1.698754 -0.409056 -0.705703 10 8 0 -1.732337 -0.952531 -0.551504 11 6 0 2.747873 -1.404402 -0.631008 12 1 0 3.725455 -0.911272 -0.607722 13 1 0 2.605149 -2.014084 0.267795 14 1 0 2.604437 -1.982453 -1.548839 15 6 0 -1.551105 -2.390063 -0.502360 16 1 0 -2.123723 -2.735184 -1.369769 17 1 0 -0.482424 -2.603426 -0.604910 18 1 0 -1.943087 -2.798078 0.435477 19 6 0 -0.116567 1.582021 -1.080350 20 1 0 0.198177 1.330349 -2.086819 21 6 0 -1.511939 1.892159 -0.730100 22 1 0 -2.023276 2.744483 -1.168392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652345 0.000000 3 H 1.104356 2.536020 0.000000 4 H 3.617364 1.093245 3.258950 0.000000 5 C 2.806003 1.497436 2.863931 2.160502 0.000000 6 C 1.458577 3.783399 2.117181 4.758893 3.381332 7 O 3.301306 2.491985 3.163024 2.904928 1.205879 8 O 2.399058 4.626412 2.615480 5.486954 4.129686 9 O 2.302396 4.138764 3.225204 5.194767 3.501883 10 O 3.426204 2.268338 3.849842 2.976040 1.383830 11 C 3.649538 5.472882 4.458908 6.494405 4.615106 12 H 3.978262 6.156572 4.745902 7.185119 5.447088 13 H 4.024832 5.592237 4.639929 6.526603 4.522790 14 H 4.298577 5.864157 5.217639 6.902681 4.990721 15 C 4.462180 3.645422 4.934509 4.248194 2.426831 16 H 5.216125 4.212497 5.765353 4.751216 3.245116 17 H 4.272167 4.139721 4.876090 4.906361 2.865390 18 H 4.992693 3.944005 5.263978 4.336654 2.599240 19 C 1.346382 2.369907 2.144945 3.390341 2.865842 20 H 2.178880 3.238531 3.143627 4.261212 3.575627 21 C 2.298601 1.348752 2.492653 2.145932 2.519551 22 H 3.166629 2.155640 3.266050 2.552278 3.508619 6 7 8 9 10 6 C 0.000000 7 O 3.500763 0.000000 8 O 1.205332 3.923456 0.000000 9 O 1.383603 3.749686 2.277304 0.000000 10 O 3.868101 2.262163 4.798098 3.477288 0.000000 11 C 2.396604 4.600005 2.687998 1.448083 4.503642 12 H 2.636716 5.418449 2.640190 2.090297 5.458238 13 H 2.724736 4.232306 2.714671 2.084554 4.540037 14 H 3.254317 5.110628 3.738171 2.001680 4.567607 15 C 4.482522 2.704393 5.260263 3.811472 1.449745 16 H 5.332721 3.707162 6.203373 4.523625 2.000148 17 H 3.962784 2.982370 4.675605 3.095636 2.071374 18 H 4.981490 2.466228 5.583129 4.502524 2.103471 19 C 2.504937 3.762110 3.623547 2.720319 3.051941 20 H 2.916776 4.505797 4.095720 2.680437 3.360896 21 C 3.642575 3.584151 4.644467 3.950282 2.858799 22 H 4.572192 4.579554 5.556099 4.900244 3.759402 11 12 13 14 15 11 C 0.000000 12 H 1.095165 0.000000 13 H 1.095412 1.799391 0.000000 14 H 1.094135 1.813784 1.816910 0.000000 15 C 4.412401 5.480876 4.243695 4.304625 0.000000 16 H 5.103841 6.174160 5.056069 4.791051 1.095170 17 H 3.445745 4.535377 3.262215 3.287145 1.094586 18 H 5.008475 6.064707 4.618356 5.028194 1.095292 19 C 4.162408 4.604457 4.707144 4.508750 4.262561 20 H 4.012380 4.433315 4.745835 4.129669 4.405901 21 C 5.387311 5.941759 5.762373 5.712049 4.288453 22 H 6.345541 6.835701 6.791827 6.626039 5.199049 16 17 18 19 20 16 H 0.000000 17 H 1.815552 0.000000 18 H 1.815351 1.803838 0.000000 19 C 4.769769 4.228222 4.981885 0.000000 20 H 4.736448 4.258387 5.290643 1.084151 0.000000 21 C 4.711237 4.613660 4.852090 1.471708 2.254066 22 H 5.484286 5.593913 5.770512 2.234862 2.788932 21 22 21 C 0.000000 22 H 1.086288 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2144584 0.7706076 0.6180132 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4745102293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000120 -0.000215 -0.000017 Rot= 1.000000 0.000007 0.000024 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191576251425 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=5.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.42D-07 Max=8.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.33D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.13D-08 Max=1.58D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=2.29D-08 NDo= 69 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 0.004433374 0.000164986 0.000458060 2 6 -0.013852175 -0.002342446 -0.005322408 3 1 0.000576414 0.000071900 0.000081926 4 1 -0.001866338 -0.000779476 -0.001499853 5 6 -0.006809104 0.000919490 -0.001018009 6 6 0.005719688 0.000670046 -0.001256964 7 8 -0.000054804 0.007243640 -0.001334599 8 8 0.006937282 -0.000957015 -0.001047989 9 8 0.005990493 0.000458188 -0.001154932 10 8 -0.001016222 -0.001299509 -0.000786446 11 6 0.001485536 -0.002746056 -0.000269739 12 1 0.000248663 -0.000482981 -0.000068970 13 1 -0.000021159 -0.000141299 0.000013250 14 1 -0.000041005 -0.000245822 0.000012601 15 6 0.001579641 -0.000389685 0.000473075 16 1 0.000193730 -0.000161793 0.000047096 17 1 0.000161281 0.000095797 0.000072282 18 1 0.000169624 -0.000035701 0.000050807 19 6 -0.002203424 -0.003148723 0.005195033 20 1 -0.000770658 -0.000850286 0.000395174 21 6 -0.001440404 0.003128382 0.006129229 22 1 0.000579568 0.000828360 0.000831376 ------------------------------------------------------------------- Cartesian Forces: Max 0.013852175 RMS 0.002984846 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 = 0.000000018 at pt 24 Maximum DWI gradient std dev = 0.002141719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 4.06762 # 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 0.614881 1.474812 0.048533 2 6 0 -2.025694 1.139564 0.267841 3 1 0 0.292752 1.938797 0.997519 4 1 0 -2.948363 1.399939 0.792943 5 6 0 -1.546352 -0.235882 0.615832 6 6 0 1.733793 0.566178 0.274676 7 8 0 -1.202788 -0.772051 1.639739 8 8 0 2.480170 0.523576 1.220290 9 8 0 1.703578 -0.408661 -0.706675 10 8 0 -1.733264 -0.953633 -0.552166 11 6 0 2.749475 -1.407323 -0.631284 12 1 0 3.728661 -0.917404 -0.608578 13 1 0 2.604868 -2.015851 0.267994 14 1 0 2.603926 -1.985585 -1.548669 15 6 0 -1.549369 -2.390532 -0.501838 16 1 0 -2.121164 -2.737384 -1.369154 17 1 0 -0.480292 -2.602137 -0.603962 18 1 0 -1.940848 -2.798599 0.436150 19 6 0 -0.118925 1.578764 -1.074739 20 1 0 0.188708 1.319760 -2.081877 21 6 0 -1.513472 1.895410 -0.723755 22 1 0 -2.016392 2.754870 -1.158288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.670791 0.000000 3 H 1.104366 2.558593 0.000000 4 H 3.640943 1.093090 3.291968 0.000000 5 C 2.814113 1.497571 2.873537 2.161693 0.000000 6 C 1.459014 3.802967 2.117353 4.783968 3.393971 7 O 3.299130 2.492700 3.161927 2.912325 1.205778 8 O 2.399409 4.646440 2.614817 5.515397 4.141862 9 O 2.302840 4.153811 3.225719 5.211568 3.512964 10 O 3.431031 2.267025 3.856477 2.970705 1.383590 11 C 3.650390 5.486101 4.459260 6.509570 4.624035 12 H 3.981221 6.173478 4.747937 7.205345 5.457968 13 H 4.024045 5.603459 4.638677 6.540762 4.530111 14 H 4.299035 5.873640 5.217794 6.911790 4.997132 15 C 4.464053 3.644293 4.938073 4.242796 2.427285 16 H 5.219039 4.209465 5.770164 4.740924 3.244702 17 H 4.271612 4.141091 4.876722 4.905032 2.867672 18 H 4.994401 3.942671 5.267544 4.332448 2.599121 19 C 1.345740 2.373012 2.143211 3.394987 2.861558 20 H 2.178144 3.233762 3.142724 4.255847 3.564840 21 C 2.302872 1.347937 2.495418 2.145875 2.517534 22 H 3.165212 2.154795 3.262764 2.551806 3.508994 6 7 8 9 10 6 C 0.000000 7 O 3.503964 0.000000 8 O 1.205437 3.926674 0.000000 9 O 1.383573 3.752955 2.277137 0.000000 10 O 3.874787 2.262482 4.803829 3.483210 0.000000 11 C 2.397306 4.602337 2.688721 1.448071 4.506334 12 H 2.638305 5.421739 2.641953 2.090312 5.462337 13 H 2.725012 4.234025 2.714979 2.084554 4.540964 14 H 3.254722 5.111720 3.738762 2.001567 4.568277 15 C 4.486007 2.706649 5.262597 3.814634 1.449493 16 H 5.336327 3.709365 6.205751 4.526641 1.999926 17 H 3.963887 2.984194 4.675715 3.096962 2.071277 18 H 4.985055 2.469869 5.585438 4.505517 2.103273 19 C 2.505756 3.750931 3.624344 2.721552 3.048312 20 H 2.916937 4.490252 4.097440 2.678330 3.346985 21 C 3.648075 3.577426 4.648700 3.957075 2.862655 22 H 4.572488 4.574941 5.554761 4.904086 3.768360 11 12 13 14 15 11 C 0.000000 12 H 1.095144 0.000000 13 H 1.095408 1.799410 0.000000 14 H 1.094152 1.813783 1.816916 0.000000 15 C 4.411747 5.480794 4.241545 4.302289 0.000000 16 H 5.102611 6.173431 5.053339 4.787891 1.095214 17 H 3.443795 4.533612 3.259179 3.284053 1.094592 18 H 5.007414 6.064131 4.615680 5.025481 1.095261 19 C 4.164262 4.609997 4.705660 4.510333 4.257898 20 H 4.012323 4.439232 4.741944 4.128305 4.391321 21 C 5.393451 5.950222 5.765609 5.718004 4.291833 22 H 6.349415 6.840571 6.793387 6.631112 5.208090 16 17 18 19 20 16 H 0.000000 17 H 1.815563 0.000000 18 H 1.815320 1.803789 0.000000 19 C 4.767050 4.222813 4.976293 0.000000 20 H 4.722700 4.244181 5.276016 1.084457 0.000000 21 C 4.716842 4.616247 4.854044 1.472486 2.252395 22 H 5.497299 5.600393 5.778318 2.233963 2.788372 21 22 21 C 0.000000 22 H 1.086471 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2157406 0.7685062 0.6163113 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3157069222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000100 -0.000217 -0.000002 Rot= 1.000000 0.000008 0.000023 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192855071693 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.34D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=5.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.34D-07 Max=8.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.32D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.12D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.34D-08 NDo= 69 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 0.003969169 0.000030934 0.000788836 2 6 -0.012764667 -0.002099809 -0.004985781 3 1 0.000561117 0.000085753 0.000102085 4 1 -0.001681573 -0.000690747 -0.001375513 5 6 -0.006568221 0.000857184 -0.001158816 6 6 0.005289874 0.000506504 -0.001126900 7 8 -0.000380747 0.007207999 -0.001363701 8 8 0.006873120 -0.000816096 -0.001266945 9 8 0.005925866 0.000512162 -0.001244557 10 8 -0.001267802 -0.001417052 -0.000839255 11 6 0.001484871 -0.002664969 -0.000241684 12 1 0.000245605 -0.000473130 -0.000064226 13 1 -0.000022395 -0.000132128 0.000016168 14 1 -0.000038359 -0.000240037 0.000015643 15 6 0.001637346 -0.000475837 0.000495265 16 1 0.000205244 -0.000179698 0.000049701 17 1 0.000169002 0.000104990 0.000075439 18 1 0.000178945 -0.000044626 0.000053802 19 6 -0.002162671 -0.002899645 0.005191517 20 1 -0.000713525 -0.000789547 0.000409437 21 6 -0.001457777 0.002874048 0.005701951 22 1 0.000517577 0.000743748 0.000767535 ------------------------------------------------------------------- Cartesian Forces: Max 0.012764667 RMS 0.002839773 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.002109345 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17684 NET REACTION COORDINATE UP TO THIS POINT = 4.24447 # 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 0.619180 1.474774 0.049618 2 6 0 -2.039683 1.137253 0.262353 3 1 0 0.300221 1.939992 0.999060 4 1 0 -2.970697 1.391239 0.775381 5 6 0 -1.553716 -0.234927 0.614419 6 6 0 1.739610 0.566674 0.273454 7 8 0 -1.203247 -0.765908 1.638574 8 8 0 2.486032 0.522934 1.219117 9 8 0 1.708619 -0.408200 -0.707779 10 8 0 -1.734457 -0.954895 -0.552906 11 6 0 2.751168 -1.410316 -0.631544 12 1 0 3.732010 -0.923746 -0.609417 13 1 0 2.604553 -2.017594 0.268247 14 1 0 2.603428 -1.988820 -1.548448 15 6 0 -1.547466 -2.391119 -0.501256 16 1 0 -2.118302 -2.739946 -1.368467 17 1 0 -0.477930 -2.600645 -0.602913 18 1 0 -1.938352 -2.799265 0.436907 19 6 0 -0.121362 1.575582 -1.068812 20 1 0 0.179444 1.309347 -2.076466 21 6 0 -1.515105 1.898574 -0.717508 22 1 0 -2.009875 2.764767 -1.148420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.688629 0.000000 3 H 1.104356 2.581139 0.000000 4 H 3.663459 1.092930 3.324165 0.000000 5 C 2.821977 1.497662 2.883627 2.162905 0.000000 6 C 1.459490 3.822138 2.117627 4.808205 3.406585 7 O 3.296464 2.493116 3.160900 2.919291 1.205679 8 O 2.399763 4.666356 2.614239 5.543171 4.154464 9 O 2.303502 4.168855 3.226591 5.228169 3.524353 10 O 3.435976 2.266029 3.863791 2.965970 1.383354 11 C 3.651451 5.499219 4.459884 6.524407 4.633140 12 H 3.984587 6.190325 4.750301 7.225171 5.469108 13 H 4.023200 5.614447 4.637512 6.554445 4.537504 14 H 4.299714 5.883010 5.218248 6.920683 5.003597 15 C 4.465753 3.643458 4.942006 4.238115 2.427743 16 H 5.221938 4.206950 5.775488 4.731739 3.244336 17 H 4.270654 4.142419 4.877419 4.903950 2.869815 18 H 4.995835 3.941688 5.271411 4.329044 2.599093 19 C 1.345158 2.375728 2.141639 3.399079 2.857070 20 H 2.177376 3.228655 3.141840 4.250074 3.553799 21 C 2.307220 1.347189 2.498746 2.145893 2.515422 22 H 3.164065 2.154059 3.260133 2.551621 3.509109 6 7 8 9 10 6 C 0.000000 7 O 3.507099 0.000000 8 O 1.205544 3.930374 0.000000 9 O 1.383532 3.756634 2.276908 0.000000 10 O 3.881648 2.262849 4.810049 3.489647 0.000000 11 C 2.398074 4.605008 2.689368 1.448087 4.509371 12 H 2.640164 5.425416 2.643649 2.090352 5.466848 13 H 2.725178 4.236020 2.715231 2.084579 4.542096 14 H 3.255159 5.113062 3.739265 2.001441 4.569175 15 C 4.489275 2.708999 5.265026 3.817946 1.449267 16 H 5.339769 3.711664 6.208210 4.529777 1.999722 17 H 3.964520 2.986070 4.675640 3.098194 2.071197 18 H 4.988353 2.473646 5.587846 4.508647 2.103094 19 C 2.506550 3.739384 3.625078 2.722971 3.044922 20 H 2.916814 4.474376 4.098738 2.676126 3.333323 21 C 3.653647 3.570412 4.653171 3.964051 2.866616 22 H 4.572962 4.569863 5.553758 4.908064 3.777086 11 12 13 14 15 11 C 0.000000 12 H 1.095122 0.000000 13 H 1.095402 1.799432 0.000000 14 H 1.094169 1.813796 1.816923 0.000000 15 C 4.411032 5.480671 4.239213 4.299812 0.000000 16 H 5.101246 6.172592 5.050346 4.784488 1.095257 17 H 3.441623 4.531625 3.255852 3.280721 1.094598 18 H 5.006232 6.063445 4.612748 5.022571 1.095228 19 C 4.166320 4.615859 4.704174 4.512150 4.253306 20 H 4.012247 4.445183 4.737865 4.127034 4.376866 21 C 5.399743 5.958975 5.768853 5.724038 4.295262 22 H 6.353425 6.845794 6.794915 6.636202 5.216877 16 17 18 19 20 16 H 0.000000 17 H 1.815571 0.000000 18 H 1.815289 1.803749 0.000000 19 C 4.764593 4.217235 4.970707 0.000000 20 H 4.709318 4.229838 5.261444 1.084773 0.000000 21 C 4.722654 4.618640 4.856078 1.473179 2.250656 22 H 5.510177 5.606432 5.785916 2.233154 2.787945 21 22 21 C 0.000000 22 H 1.086634 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2170515 0.7663785 0.6145749 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1550812427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000079 -0.000218 0.000013 Rot= 1.000000 0.000009 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194061815075 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.36D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=5.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.27D-07 Max=8.86D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.31D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.10D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.36D-08 NDo= 69 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 0.003546612 -0.000095736 0.001083019 2 6 -0.011753498 -0.001867300 -0.004660448 3 1 0.000540744 0.000090010 0.000121280 4 1 -0.001514590 -0.000609118 -0.001257748 5 6 -0.006313677 0.000800942 -0.001280380 6 6 0.004894893 0.000365885 -0.001013556 7 8 -0.000694921 0.007125538 -0.001385964 8 8 0.006793414 -0.000683746 -0.001462108 9 8 0.005827700 0.000558662 -0.001327760 10 8 -0.001508429 -0.001517878 -0.000877059 11 6 0.001475872 -0.002566997 -0.000213712 12 1 0.000241045 -0.000460124 -0.000058959 13 1 -0.000023394 -0.000121842 0.000019028 14 1 -0.000034477 -0.000233209 0.000018664 15 6 0.001689939 -0.000548042 0.000521697 16 1 0.000215974 -0.000195554 0.000052731 17 1 0.000175941 0.000114551 0.000078726 18 1 0.000187718 -0.000052383 0.000057100 19 6 -0.002096366 -0.002674214 0.005164456 20 1 -0.000656864 -0.000731738 0.000419540 21 6 -0.001456584 0.002634654 0.005294648 22 1 0.000462947 0.000667637 0.000706805 ------------------------------------------------------------------- Cartesian Forces: Max 0.011753498 RMS 0.002704205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002067777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 4.42131 # 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 0.623243 1.474584 0.051101 2 6 0 -2.053317 1.135080 0.256931 3 1 0 0.307805 1.941266 1.000966 4 1 0 -2.992006 1.383133 0.758392 5 6 0 -1.561201 -0.233980 0.612788 6 6 0 1.745312 0.567043 0.272288 7 8 0 -1.204011 -0.759500 1.637325 8 8 0 2.492158 0.522370 1.217709 9 8 0 1.713853 -0.407673 -0.709019 10 8 0 -1.735933 -0.956313 -0.553717 11 6 0 2.752944 -1.413357 -0.631786 12 1 0 3.735482 -0.930249 -0.610227 13 1 0 2.604208 -2.019285 0.268556 14 1 0 2.602965 -1.992139 -1.548172 15 6 0 -1.545392 -2.391820 -0.500606 16 1 0 -2.115127 -2.742873 -1.367696 17 1 0 -0.475331 -2.598927 -0.601755 18 1 0 -1.935589 -2.800073 0.437758 19 6 0 -0.123850 1.572474 -1.062586 20 1 0 0.170442 1.299139 -2.070610 21 6 0 -1.516822 1.901644 -0.711375 22 1 0 -2.003699 2.774188 -1.138812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705846 0.000000 3 H 1.104327 2.603540 0.000000 4 H 3.684923 1.092763 3.355459 0.000000 5 C 2.829572 1.497711 2.894056 2.164131 0.000000 6 C 1.459997 3.840897 2.117991 4.831613 3.419153 7 O 3.293341 2.493239 3.159854 2.925804 1.205584 8 O 2.400110 4.686134 2.613741 5.570273 4.167459 9 O 2.304366 4.183864 3.227776 5.244559 3.536004 10 O 3.441043 2.265349 3.871675 2.961817 1.383123 11 C 3.652692 5.512213 4.460726 6.538915 4.642385 12 H 3.988308 6.207072 4.752948 7.244581 5.480456 13 H 4.022266 5.625184 4.636362 6.567648 4.544936 14 H 4.300598 5.892271 5.218960 6.929388 5.010105 15 C 4.467263 3.642920 4.946179 4.234152 2.428203 16 H 5.224806 4.204968 5.781204 4.723675 3.244025 17 H 4.269259 4.143692 4.878049 4.903107 2.871794 18 H 4.996981 3.941064 5.275444 4.326435 2.599161 19 C 1.344630 2.378083 2.140228 3.402665 2.852390 20 H 2.176572 3.223270 3.140983 4.243983 3.542551 21 C 2.311629 1.346501 2.502587 2.145982 2.513219 22 H 3.163177 2.153425 3.258137 2.551700 3.508986 6 7 8 9 10 6 C 0.000000 7 O 3.510207 0.000000 8 O 1.205651 3.934582 0.000000 9 O 1.383483 3.760724 2.276625 0.000000 10 O 3.888698 2.263259 4.816763 3.496591 0.000000 11 C 2.398886 4.608024 2.689922 1.448128 4.512760 12 H 2.642251 5.429478 2.645242 2.090413 5.471769 13 H 2.725217 4.238292 2.715411 2.084629 4.543442 14 H 3.255620 5.114671 3.739670 2.001307 4.570330 15 C 4.492324 2.711412 5.267535 3.821381 1.449070 16 H 5.343041 3.714035 6.210733 4.533002 1.999537 17 H 3.964665 2.987967 4.675354 3.099294 2.071136 18 H 4.991381 2.477520 5.590339 4.511884 2.102935 19 C 2.507299 3.727515 3.625736 2.724545 3.041797 20 H 2.916394 4.458240 4.099607 2.673809 3.319984 21 C 3.659272 3.563135 4.657862 3.971173 2.870677 22 H 4.573596 4.564361 5.553072 4.912144 3.785588 11 12 13 14 15 11 C 0.000000 12 H 1.095098 0.000000 13 H 1.095393 1.799456 0.000000 14 H 1.094188 1.813821 1.816932 0.000000 15 C 4.410248 5.480496 4.236694 4.297210 0.000000 16 H 5.099734 6.171628 5.047081 4.780855 1.095300 17 H 3.439220 4.529404 3.252228 3.277164 1.094603 18 H 5.004922 6.062636 4.609557 5.019477 1.095194 19 C 4.168539 4.621980 4.702656 4.514176 4.248792 20 H 4.012127 4.451112 4.733588 4.125848 4.362588 21 C 5.406151 5.967960 5.772074 5.730133 4.298729 22 H 6.357535 6.851310 6.796387 6.641295 5.225418 16 17 18 19 20 16 H 0.000000 17 H 1.815577 0.000000 18 H 1.815260 1.803719 0.000000 19 C 4.762405 4.211471 4.965138 0.000000 20 H 4.696358 4.215385 5.246981 1.085096 0.000000 21 C 4.728665 4.620807 4.858191 1.473795 2.248865 22 H 5.522932 5.612014 5.793324 2.232433 2.787635 21 22 21 C 0.000000 22 H 1.086777 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183917 0.7642285 0.6128081 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9931598467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000058 -0.000219 0.000029 Rot= 1.000000 0.000010 0.000021 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195201821080 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=5.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.20D-07 Max=8.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.30D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.09D-08 Max=1.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=2.37D-08 NDo= 69 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 0.003163872 -0.000215855 0.001340596 2 6 -0.010818529 -0.001647739 -0.004351309 3 1 0.000516478 0.000086558 0.000139161 4 1 -0.001364698 -0.000534705 -0.001148044 5 6 -0.006054076 0.000749580 -0.001381082 6 6 0.004534869 0.000247167 -0.000915308 7 8 -0.000992618 0.006998970 -0.001401062 8 8 0.006700596 -0.000561153 -0.001633555 9 8 0.005699915 0.000598257 -0.001401786 10 8 -0.001735617 -0.001601650 -0.000900051 11 6 0.001459582 -0.002454367 -0.000186872 12 1 0.000235208 -0.000444349 -0.000053375 13 1 -0.000024070 -0.000110739 0.000021674 14 1 -0.000029608 -0.000225379 0.000021504 15 6 0.001736888 -0.000605387 0.000551989 16 1 0.000225845 -0.000209230 0.000056156 17 1 0.000182013 0.000124419 0.000082125 18 1 0.000195865 -0.000058872 0.000060663 19 6 -0.002009253 -0.002470317 0.005114040 20 1 -0.000601361 -0.000676653 0.000425525 21 6 -0.001436728 0.002411828 0.004909360 22 1 0.000415425 0.000599616 0.000649653 ------------------------------------------------------------------- Cartesian Forces: Max 0.010818529 RMS 0.002577675 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.002019361 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 4.59816 # 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 0.627074 1.474233 0.052973 2 6 0 -2.066587 1.133055 0.251583 3 1 0 0.315429 1.942518 1.003248 4 1 0 -3.012321 1.375625 0.741998 5 6 0 -1.568783 -0.233041 0.610948 6 6 0 1.750901 0.567294 0.271172 7 8 0 -1.205094 -0.752868 1.635994 8 8 0 2.498540 0.521887 1.216067 9 8 0 1.719250 -0.407081 -0.710396 10 8 0 -1.737704 -0.957885 -0.554589 11 6 0 2.754796 -1.416419 -0.632009 12 1 0 3.739058 -0.936863 -0.610997 13 1 0 2.603836 -2.020901 0.268923 14 1 0 2.602556 -1.995522 -1.547841 15 6 0 -1.543144 -2.392624 -0.499877 16 1 0 -2.111630 -2.746162 -1.366830 17 1 0 -0.472492 -2.596960 -0.600479 18 1 0 -1.932549 -2.801018 0.438714 19 6 0 -0.126359 1.569437 -1.056084 20 1 0 0.161754 1.289169 -2.064346 21 6 0 -1.518599 1.904618 -0.705369 22 1 0 -1.997828 2.783152 -1.129486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722435 0.000000 3 H 1.104281 2.625687 0.000000 4 H 3.705357 1.092593 3.385784 0.000000 5 C 2.836883 1.497721 2.904687 2.165359 0.000000 6 C 1.460527 3.859234 2.118433 4.854210 3.431659 7 O 3.289798 2.493084 3.158713 2.931856 1.205491 8 O 2.400445 4.705756 2.613324 5.596713 4.180813 9 O 2.305412 4.198808 3.229227 5.260727 3.547873 10 O 3.446231 2.264974 3.880020 2.958218 1.382899 11 C 3.654076 5.525060 4.461731 6.553094 4.651737 12 H 3.992329 6.223674 4.755825 7.263561 5.491966 13 H 4.021217 5.635653 4.635163 6.580380 4.552381 14 H 4.301667 5.901425 5.219883 6.937927 5.016650 15 C 4.468565 3.642677 4.950468 4.230890 2.428660 16 H 5.227626 4.203524 5.787193 4.716728 3.243773 17 H 4.267394 4.144895 4.878486 4.902490 2.873590 18 H 4.997823 3.940801 5.279511 4.324608 2.599326 19 C 1.344147 2.380107 2.138976 3.405795 2.847544 20 H 2.175732 3.217670 3.140162 4.237663 3.531158 21 C 2.316080 1.345867 2.506885 2.146138 2.510935 22 H 3.162529 2.152882 3.256744 2.552015 3.508648 6 7 8 9 10 6 C 0.000000 7 O 3.513329 0.000000 8 O 1.205758 3.939321 0.000000 9 O 1.383433 3.765224 2.276298 0.000000 10 O 3.895950 2.263705 4.823973 3.504026 0.000000 11 C 2.399721 4.611385 2.690368 1.448193 4.516504 12 H 2.644519 5.433918 2.646696 2.090496 5.477093 13 H 2.725116 4.240842 2.715500 2.084700 4.545013 14 H 3.256095 5.116561 3.739967 2.001172 4.571772 15 C 4.495149 2.713858 5.270109 3.824907 1.448904 16 H 5.346138 3.716447 6.213305 4.536281 1.999372 17 H 3.964310 2.989848 4.674834 3.100224 2.071095 18 H 4.994137 2.481448 5.592899 4.515200 2.102797 19 C 2.507988 3.715381 3.626310 2.726242 3.038962 20 H 2.915671 4.441926 4.100049 2.671374 3.307047 21 C 3.664929 3.555629 4.662754 3.978398 2.874833 22 H 4.574368 4.558481 5.552681 4.916288 3.793881 11 12 13 14 15 11 C 0.000000 12 H 1.095074 0.000000 13 H 1.095384 1.799480 0.000000 14 H 1.094206 1.813856 1.816942 0.000000 15 C 4.409390 5.480260 4.233990 4.294502 0.000000 16 H 5.098066 6.170526 5.043541 4.777005 1.095341 17 H 3.436577 4.526940 3.248306 3.273399 1.094609 18 H 5.003476 6.061691 4.606104 5.016214 1.095160 19 C 4.170879 4.628293 4.701078 4.516385 4.244358 20 H 4.011940 4.456967 4.729109 4.124741 4.348544 21 C 5.412631 5.977114 5.775241 5.736268 4.302222 22 H 6.361707 6.857055 6.797778 6.646373 5.233717 16 17 18 19 20 16 H 0.000000 17 H 1.815579 0.000000 18 H 1.815232 1.803699 0.000000 19 C 4.760489 4.205502 4.959599 0.000000 20 H 4.683876 4.200854 5.232690 1.085426 0.000000 21 C 4.734867 4.622720 4.860379 1.474341 2.247038 22 H 5.535575 5.617126 5.800557 2.231790 2.787425 21 22 21 C 0.000000 22 H 1.086903 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2197618 0.7620602 0.6110150 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8304593569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000037 -0.000219 0.000045 Rot= 1.000000 0.000010 0.000020 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196280194471 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.99D-05 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=5.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.14D-07 Max=8.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.30D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.07D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.37D-08 NDo= 69 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 0.002818943 -0.000329708 0.001562208 2 6 -0.009958100 -0.001443181 -0.004061986 3 1 0.000489366 0.000077120 0.000155481 4 1 -0.001230864 -0.000467414 -0.001047349 5 6 -0.005796317 0.000702049 -0.001460258 6 6 0.004208739 0.000148694 -0.000830206 7 8 -0.001270353 0.006832137 -0.001408934 8 8 0.006596980 -0.000448908 -0.001781891 9 8 0.005546763 0.000631412 -0.001464382 10 8 -0.001947511 -0.001668589 -0.000908834 11 6 0.001437215 -0.002329576 -0.000162199 12 1 0.000228335 -0.000426237 -0.000047680 13 1 -0.000024336 -0.000099138 0.000023956 14 1 -0.000024008 -0.000216610 0.000024008 15 6 0.001777751 -0.000647577 0.000585573 16 1 0.000234806 -0.000220666 0.000059926 17 1 0.000187147 0.000134505 0.000085603 18 1 0.000203318 -0.000064044 0.000064437 19 6 -0.001905779 -0.002285563 0.005041203 20 1 -0.000547582 -0.000624124 0.000427558 21 6 -0.001399096 0.002206258 0.004547348 22 1 0.000374582 0.000539157 0.000596417 ------------------------------------------------------------------- Cartesian Forces: Max 0.009958100 RMS 0.002459557 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 = 0.000000015 at pt 71 Maximum DWI gradient std dev = 0.001966662 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 4.77501 # 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 0.630675 1.473714 0.055225 2 6 0 -2.079486 1.131184 0.246315 3 1 0 0.323025 1.943655 1.005913 4 1 0 -3.031681 1.368708 0.726197 5 6 0 -1.576444 -0.232110 0.608912 6 6 0 1.756383 0.567439 0.270101 7 8 0 -1.206508 -0.746055 1.634585 8 8 0 2.505169 0.521485 1.214195 9 8 0 1.724782 -0.406425 -0.711907 10 8 0 -1.739780 -0.959603 -0.555512 11 6 0 2.756719 -1.419476 -0.632213 12 1 0 3.742719 -0.943538 -0.611719 13 1 0 2.603441 -2.022421 0.269345 14 1 0 2.602218 -1.998946 -1.547456 15 6 0 -1.540719 -2.393519 -0.499061 16 1 0 -2.107805 -2.749802 -1.365856 17 1 0 -0.469413 -2.594722 -0.599075 18 1 0 -1.929227 -2.802089 0.439787 19 6 0 -0.128858 1.566469 -1.049334 20 1 0 0.153424 1.279473 -2.057714 21 6 0 -1.520415 1.907492 -0.699501 22 1 0 -1.992224 2.791681 -1.120454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.738396 0.000000 3 H 1.104220 2.647481 0.000000 4 H 3.724793 1.092419 3.415093 0.000000 5 C 2.843902 1.497697 2.915398 2.166584 0.000000 6 C 1.461070 3.877147 2.118940 4.876025 3.444098 7 O 3.285878 2.492671 3.157410 2.937456 1.205403 8 O 2.400766 4.725207 2.612987 5.622511 4.194500 9 O 2.306617 4.213654 3.230898 5.276663 3.559921 10 O 3.451534 2.264888 3.888718 2.955134 1.382682 11 C 3.655568 5.537739 4.462844 6.566949 4.661172 12 H 3.996590 6.240093 4.758878 7.282101 5.503595 13 H 4.020026 5.645844 4.633852 6.592653 4.559820 14 H 4.302898 5.910472 5.220969 6.946324 5.023231 15 C 4.469640 3.642717 4.954753 4.228306 2.429109 16 H 5.230375 4.202612 5.793338 4.710876 3.243582 17 H 4.265029 4.146010 4.878608 4.902075 2.875185 18 H 4.998347 3.940894 5.283486 4.323538 2.599587 19 C 1.343706 2.381833 2.137875 3.408519 2.842564 20 H 2.174858 3.211919 3.139381 4.231195 3.519690 21 C 2.320552 1.345281 2.511576 2.146352 2.508581 22 H 3.162097 2.152422 3.255912 2.552537 3.508118 6 7 8 9 10 6 C 0.000000 7 O 3.516505 0.000000 8 O 1.205862 3.944607 0.000000 9 O 1.383383 3.770124 2.275936 0.000000 10 O 3.903416 2.264180 4.831674 3.511930 0.000000 11 C 2.400557 4.615088 2.690693 1.448281 4.520604 12 H 2.646920 5.438725 2.647977 2.090598 5.482811 13 H 2.724863 4.243666 2.715484 2.084788 4.546816 14 H 3.256575 5.118742 3.740148 2.001040 4.573525 15 C 4.497752 2.716300 5.272732 3.828491 1.448767 16 H 5.349055 3.718869 6.215907 4.539580 1.999227 17 H 3.963445 2.991675 4.674059 3.100946 2.071073 18 H 4.996622 2.485386 5.595508 4.518560 2.102680 19 C 2.508607 3.703042 3.626797 2.728030 3.036440 20 H 2.914652 4.425522 4.100077 2.668822 3.294586 21 C 3.670596 3.547930 4.667823 3.985682 2.879077 22 H 4.575255 4.552270 5.552559 4.920459 3.801976 11 12 13 14 15 11 C 0.000000 12 H 1.095050 0.000000 13 H 1.095373 1.799504 0.000000 14 H 1.094224 1.813900 1.816953 0.000000 15 C 4.408453 5.479950 4.231103 4.291707 0.000000 16 H 5.096233 6.169274 5.039723 4.772953 1.095380 17 H 3.433690 4.524227 3.244090 3.269449 1.094615 18 H 5.001888 6.060598 4.602392 5.012800 1.095127 19 C 4.173297 4.634733 4.699415 4.518749 4.240007 20 H 4.011673 4.462703 4.724435 4.123711 4.334789 21 C 5.419143 5.986372 5.778327 5.742420 4.305727 22 H 6.365899 6.862962 6.799063 6.651416 5.241783 16 17 18 19 20 16 H 0.000000 17 H 1.815580 0.000000 18 H 1.815206 1.803688 0.000000 19 C 4.758845 4.199312 4.954100 0.000000 20 H 4.671924 4.186280 5.218629 1.085762 0.000000 21 C 4.741248 4.624351 4.862638 1.474825 2.245191 22 H 5.548117 5.621754 5.807631 2.231218 2.787298 21 22 21 C 0.000000 22 H 1.087012 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2211621 0.7598771 0.6092001 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6674638498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000016 -0.000218 0.000062 Rot= 1.000000 0.000011 0.000020 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197301712201 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=3.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.93D-05 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=4.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.09D-07 Max=8.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.29D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.36D-08 NDo= 69 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 0.002509705 -0.000437153 0.001749061 2 6 -0.009169233 -0.001254889 -0.003794876 3 1 0.000460296 0.000063157 0.000170111 4 1 -0.001111874 -0.000406967 -0.000956145 5 6 -0.005545527 0.000657517 -0.001518186 6 6 0.003914665 0.000068555 -0.000756276 7 8 -0.001525853 0.006629767 -0.001409702 8 8 0.006484662 -0.000347077 -0.001908050 9 8 0.005372560 0.000658408 -0.001513862 10 8 -0.002142878 -0.001719445 -0.000904321 11 6 0.001410050 -0.002195299 -0.000140636 12 1 0.000220664 -0.000406222 -0.000042079 13 1 -0.000024108 -0.000087363 0.000025738 14 1 -0.000017915 -0.000206976 0.000026033 15 6 0.001812160 -0.000674909 0.000621728 16 1 0.000242818 -0.000229864 0.000063974 17 1 0.000191297 0.000144718 0.000089111 18 1 0.000210019 -0.000067905 0.000068354 19 6 -0.001789881 -0.002117460 0.004947615 20 1 -0.000495985 -0.000573975 0.000425897 21 6 -0.001345487 0.002017766 0.004209253 22 1 0.000339846 0.000485615 0.000547257 ------------------------------------------------------------------- Cartesian Forces: Max 0.009169233 RMS 0.002349141 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= -0.0000004931 Current lowest Hessian eigenvalue = 0.0000003682 Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001912656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 4.95185 # 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 0.634055 1.473018 0.057840 2 6 0 -2.092012 1.129469 0.241127 3 1 0 0.330531 1.944592 1.008959 4 1 0 -3.050136 1.362368 0.710971 5 6 0 -1.584171 -0.231189 0.606698 6 6 0 1.761765 0.567488 0.269070 7 8 0 -1.208258 -0.739105 1.633103 8 8 0 2.512032 0.521164 1.212099 9 8 0 1.730417 -0.405708 -0.713544 10 8 0 -1.742168 -0.961460 -0.556474 11 6 0 2.758703 -1.422502 -0.632400 12 1 0 3.746444 -0.950221 -0.612387 13 1 0 2.603034 -2.023825 0.269817 14 1 0 2.601968 -2.002386 -1.547021 15 6 0 -1.538120 -2.394492 -0.498147 16 1 0 -2.103650 -2.753779 -1.364765 17 1 0 -0.466098 -2.592193 -0.597537 18 1 0 -1.925619 -2.803274 0.440986 19 6 0 -0.131321 1.563569 -1.042367 20 1 0 0.145491 1.270087 -2.050760 21 6 0 -1.522243 1.910265 -0.693779 22 1 0 -1.986846 2.799800 -1.111721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.753737 0.000000 3 H 1.104146 2.668840 0.000000 4 H 3.743272 1.092244 3.443354 0.000000 5 C 2.850631 1.497643 2.926076 2.167799 0.000000 6 C 1.461619 3.894638 2.119501 4.897091 3.456467 7 O 3.281625 2.492025 3.155893 2.942624 1.205321 8 O 2.401070 4.744475 2.612731 5.647695 4.208494 9 O 2.307954 4.228372 3.232740 5.292355 3.572113 10 O 3.456949 2.265070 3.897666 2.952520 1.382471 11 C 3.657130 5.550230 4.464013 6.580483 4.670669 12 H 4.001032 6.256291 4.762056 7.300195 5.515309 13 H 4.018671 5.655753 4.632379 6.604487 4.567244 14 H 4.304264 5.919412 5.222174 6.954594 5.029851 15 C 4.470470 3.643024 4.958919 4.226365 2.429544 16 H 5.233034 4.202219 5.799526 4.706080 3.243453 17 H 4.262135 4.147013 4.878306 4.901836 2.876561 18 H 4.998540 3.941332 5.287252 4.323194 2.599936 19 C 1.343300 2.383298 2.136919 3.410887 2.837489 20 H 2.173953 3.206079 3.138643 4.224655 3.508226 21 C 2.325024 1.344741 2.516598 2.146618 2.506173 22 H 3.161858 2.152037 3.255595 2.553233 3.507421 6 7 8 9 10 6 C 0.000000 7 O 3.519774 0.000000 8 O 1.205964 3.950453 0.000000 9 O 1.383338 3.775410 2.275547 0.000000 10 O 3.911106 2.264674 4.839859 3.520281 0.000000 11 C 2.401374 4.619125 2.690885 1.448388 4.525059 12 H 2.649408 5.443884 2.649056 2.090716 5.488908 13 H 2.724452 4.246763 2.715354 2.084889 4.548862 14 H 3.257052 5.121220 3.740205 2.000917 4.575612 15 C 4.500132 2.718703 5.275388 3.832100 1.448661 16 H 5.351791 3.721271 6.218521 4.542862 1.999103 17 H 3.962066 2.993408 4.673011 3.101427 2.071070 18 H 4.998839 2.489286 5.598147 4.521931 2.102584 19 C 2.509147 3.690561 3.627194 2.729880 3.034252 20 H 2.913349 4.409121 4.099713 2.666163 3.282675 21 C 3.676253 3.540075 4.673044 3.992983 2.883405 22 H 4.576230 4.545779 5.552677 4.924618 3.809887 11 12 13 14 15 11 C 0.000000 12 H 1.095026 0.000000 13 H 1.095362 1.799527 0.000000 14 H 1.094240 1.813951 1.816964 0.000000 15 C 4.407434 5.479561 4.228039 4.288847 0.000000 16 H 5.094226 6.167860 5.035629 4.768716 1.095418 17 H 3.430558 4.521261 3.239585 3.265336 1.094621 18 H 5.000156 6.059348 4.598427 5.009255 1.095093 19 C 4.175756 4.641238 4.697650 4.521237 4.235741 20 H 4.011317 4.468283 4.719582 4.122756 4.321377 21 C 5.425643 5.995671 5.781305 5.748563 4.309230 22 H 6.370072 6.868960 6.800220 6.656402 5.249619 16 17 18 19 20 16 H 0.000000 17 H 1.815579 0.000000 18 H 1.815182 1.803687 0.000000 19 C 4.757469 4.192887 4.948652 0.000000 20 H 4.660550 4.171703 5.204860 1.086100 0.000000 21 C 4.747796 4.625671 4.864962 1.475254 2.243338 22 H 5.560568 5.625890 5.814558 2.230706 2.787234 21 22 21 C 0.000000 22 H 1.087108 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225929 0.7576824 0.6073673 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5046044945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000004 -0.000215 0.000077 Rot= 1.000000 0.000012 0.000020 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198270769250 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.87D-05 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.93D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=4.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=8.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.29D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.05D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.33D-08 NDo= 69 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 0.002233854 -0.000537839 0.001903004 2 6 -0.008448005 -0.001083464 -0.003551079 3 1 0.000430054 0.000045985 0.000182982 4 1 -0.001006365 -0.000352992 -0.000874475 5 6 -0.005305209 0.000615322 -0.001555903 6 6 0.003650260 0.000004594 -0.000691553 7 8 -0.001757982 0.006397246 -0.001403669 8 8 0.006365496 -0.000255267 -0.002013272 9 8 0.005181539 0.000679403 -0.001549123 10 8 -0.002321029 -0.001755388 -0.000887766 11 6 0.001379399 -0.002054237 -0.000123041 12 1 0.000212425 -0.000384740 -0.000036753 13 1 -0.000023317 -0.000075720 0.000026902 14 1 -0.000011539 -0.000196575 0.000027455 15 6 0.001839860 -0.000688179 0.000659635 16 1 0.000249861 -0.000236887 0.000068224 17 1 0.000194428 0.000154941 0.000092591 18 1 0.000215922 -0.000070503 0.000072338 19 6 -0.001665169 -0.001963551 0.004835421 20 1 -0.000446885 -0.000526062 0.000420882 21 6 -0.001278157 0.001845603 0.003895001 22 1 0.000310559 0.000438309 0.000502200 ------------------------------------------------------------------- Cartesian Forces: Max 0.008448005 RMS 0.002245708 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001860097 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 5.12870 # 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 0.637223 1.472140 0.060798 2 6 0 -2.104169 1.127909 0.236013 3 1 0 0.337889 1.945255 1.012381 4 1 0 -3.067739 1.356589 0.696285 5 6 0 -1.591955 -0.230282 0.604324 6 6 0 1.767055 0.567455 0.268076 7 8 0 -1.210347 -0.732066 1.631554 8 8 0 2.519120 0.520925 1.209785 9 8 0 1.736126 -0.404933 -0.715299 10 8 0 -1.744871 -0.963447 -0.557461 11 6 0 2.760745 -1.425473 -0.632575 12 1 0 3.750217 -0.956863 -0.612999 13 1 0 2.602624 -2.025101 0.270330 14 1 0 2.601820 -2.005816 -1.546544 15 6 0 -1.535347 -2.395527 -0.497127 16 1 0 -2.099164 -2.758078 -1.363546 17 1 0 -0.462550 -2.589352 -0.595856 18 1 0 -1.921723 -2.804559 0.442322 19 6 0 -0.133722 1.560737 -1.035214 20 1 0 0.137987 1.261048 -2.043537 21 6 0 -1.524058 1.912939 -0.688207 22 1 0 -1.981652 2.807535 -1.103287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.768470 0.000000 3 H 1.104061 2.689693 0.000000 4 H 3.760842 1.092067 3.470554 0.000000 5 C 2.857077 1.497564 2.936625 2.168998 0.000000 6 C 1.462169 3.911714 2.120103 4.917451 3.468774 7 O 3.277089 2.491176 3.154117 2.947390 1.205244 8 O 2.401358 4.763556 2.612557 5.672302 4.222775 9 O 2.309398 4.242931 3.234707 5.307791 3.584415 10 O 3.462470 2.265494 3.906769 2.950326 1.382266 11 C 3.658726 5.562517 4.465190 6.593706 4.680213 12 H 4.005595 6.272235 4.765305 7.317841 5.527078 13 H 4.017138 5.665381 4.630701 6.615911 4.574649 14 H 4.305737 5.928244 5.223452 6.962754 5.036517 15 C 4.471038 3.643577 4.962864 4.225024 2.429956 16 H 5.235581 4.202321 5.805652 4.702289 3.243382 17 H 4.258686 4.147884 4.877478 4.901743 2.877707 18 H 4.998392 3.942100 5.290704 4.323541 2.600365 19 C 1.342925 2.384538 2.136099 3.412949 2.832362 20 H 2.173021 3.200209 3.137951 4.218107 3.496846 21 C 2.329473 1.344241 2.521882 2.146927 2.503725 22 H 3.161784 2.151716 3.255740 2.554073 3.506584 6 7 8 9 10 6 C 0.000000 7 O 3.523173 0.000000 8 O 1.206062 3.956868 0.000000 9 O 1.383301 3.781064 2.275136 0.000000 10 O 3.919030 2.265180 4.848520 3.529050 0.000000 11 C 2.402157 4.623491 2.690936 1.448513 4.529866 12 H 2.651937 5.449381 2.649905 2.090850 5.495373 13 H 2.723881 4.250132 2.715105 2.085001 4.551161 14 H 3.257515 5.123999 3.740135 2.000805 4.578050 15 C 4.502294 2.721031 5.278062 3.835701 1.448584 16 H 5.354344 3.723620 6.221129 4.546094 1.998999 17 H 3.960170 2.995007 4.671672 3.101634 2.071084 18 H 5.000792 2.493102 5.600798 4.525280 2.102507 19 C 2.509606 3.678005 3.627507 2.731764 3.032417 20 H 2.911784 4.392812 4.098985 2.663411 3.271384 21 C 3.681878 3.532104 4.678394 4.000258 2.887810 22 H 4.577269 4.539057 5.553003 4.928728 3.817629 11 12 13 14 15 11 C 0.000000 12 H 1.095004 0.000000 13 H 1.095350 1.799548 0.000000 14 H 1.094255 1.814008 1.816976 0.000000 15 C 4.406331 5.479084 4.224809 4.285942 0.000000 16 H 5.092039 6.166275 5.031264 4.764309 1.095452 17 H 3.427184 4.518044 3.234803 3.261086 1.094627 18 H 4.998278 6.057936 4.594220 5.005599 1.095060 19 C 4.178218 4.647747 4.695771 4.523820 4.231561 20 H 4.010869 4.473675 4.714572 4.121878 4.308360 21 C 5.432092 6.004947 5.784155 5.754672 4.312715 22 H 6.374187 6.874983 6.801233 6.661309 5.257230 16 17 18 19 20 16 H 0.000000 17 H 1.815577 0.000000 18 H 1.815160 1.803694 0.000000 19 C 4.756356 4.186215 4.943265 0.000000 20 H 4.649796 4.157163 5.191441 1.086441 0.000000 21 C 4.754495 4.626656 4.867342 1.475633 2.241489 22 H 5.572934 5.629524 5.821349 2.230243 2.787214 21 22 21 C 0.000000 22 H 1.087192 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2240543 0.7554785 0.6055206 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3422447839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000025 -0.000212 0.000092 Rot= 1.000000 0.000012 0.000019 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199191359483 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=3.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.82D-05 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=4.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.00D-07 Max=8.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.29D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.05D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=2.30D-08 NDo= 69 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 0.001988995 -0.000631322 0.002026356 2 6 -0.007789784 -0.000928875 -0.003330645 3 1 0.000399307 0.000026709 0.000194092 4 1 -0.000912938 -0.000305028 -0.000802035 5 6 -0.005077422 0.000574975 -0.001575071 6 6 0.003412835 -0.000045319 -0.000634245 7 8 -0.001966558 0.006140300 -0.001391223 8 8 0.006241049 -0.000172735 -0.002098972 9 8 0.004977680 0.000694430 -0.001569634 10 8 -0.002481711 -0.001777899 -0.000860674 11 6 0.001346534 -0.001909019 -0.000110128 12 1 0.000203831 -0.000362203 -0.000031862 13 1 -0.000021917 -0.000064486 0.000027360 14 1 -0.000005060 -0.000185517 0.000028175 15 6 0.001860699 -0.000688587 0.000698417 16 1 0.000255925 -0.000241841 0.000072587 17 1 0.000196526 0.000165047 0.000095979 18 1 0.000220993 -0.000071923 0.000076309 19 6 -0.001534785 -0.001821601 0.004707145 20 1 -0.000400485 -0.000480260 0.000412909 21 6 -0.001199727 0.001688618 0.003604015 22 1 0.000286014 0.000396536 0.000461143 ------------------------------------------------------------------- Cartesian Forces: Max 0.007789784 RMS 0.002148576 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 = 0.000000015 at pt 70 Maximum DWI gradient std dev = 0.001811658 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 5.30556 # 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 0.640188 1.471076 0.064079 2 6 0 -2.115962 1.126500 0.230967 3 1 0 0.345049 1.945580 1.016172 4 1 0 -3.084546 1.351347 0.682093 5 6 0 -1.599790 -0.229389 0.601812 6 6 0 1.772260 0.567351 0.267115 7 8 0 -1.212776 -0.724981 1.629944 8 8 0 2.526422 0.520765 1.207264 9 8 0 1.741881 -0.404103 -0.717160 10 8 0 -1.747893 -0.965553 -0.558461 11 6 0 2.762838 -1.428366 -0.632742 12 1 0 3.754020 -0.963415 -0.613557 13 1 0 2.602225 -2.026238 0.270872 14 1 0 2.601786 -2.009209 -1.546035 15 6 0 -1.532405 -2.396606 -0.495993 16 1 0 -2.094349 -2.762676 -1.362190 17 1 0 -0.458779 -2.586181 -0.594027 18 1 0 -1.917542 -2.805929 0.443801 19 6 0 -0.136037 1.557975 -1.027908 20 1 0 0.130936 1.252392 -2.036093 21 6 0 -1.525836 1.915513 -0.682790 22 1 0 -1.976602 2.814914 -1.095144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.782615 0.000000 3 H 1.103967 2.709984 0.000000 4 H 3.777555 1.091891 3.496691 0.000000 5 C 2.863257 1.497463 2.946962 2.170178 0.000000 6 C 1.462713 3.928387 2.120739 4.937147 3.481025 7 O 3.272320 2.490153 3.152052 2.951793 1.205174 8 O 2.401633 4.782447 2.612471 5.696371 4.237326 9 O 2.310922 4.257305 3.236756 5.322961 3.596801 10 O 3.468091 2.266133 3.915939 2.948499 1.382066 11 C 3.660323 5.574587 4.466333 6.606625 4.689796 12 H 4.010222 6.287897 4.768579 7.335040 5.538880 13 H 4.015415 5.674737 4.628785 6.626956 4.582042 14 H 4.307286 5.936965 5.224761 6.970815 5.043238 15 C 4.471332 3.644350 4.966494 4.224237 2.430338 16 H 5.237995 4.202892 5.811621 4.699443 3.243368 17 H 4.254664 4.148599 4.876038 4.901761 2.878612 18 H 4.997895 3.943180 5.293748 4.324538 2.600864 19 C 1.342577 2.385590 2.135403 3.414748 2.827230 20 H 2.172069 3.194364 3.137304 4.211610 3.485632 21 C 2.333881 1.343779 2.527367 2.147269 2.501256 22 H 3.161849 2.151449 3.256296 2.555023 3.505628 6 7 8 9 10 6 C 0.000000 7 O 3.526736 0.000000 8 O 1.206156 3.963855 0.000000 9 O 1.383273 3.787065 2.274707 0.000000 10 O 3.927194 2.265688 4.857644 3.538211 0.000000 11 C 2.402889 4.628176 2.690841 1.448652 4.535021 12 H 2.654468 5.455200 2.650504 2.090996 5.502189 13 H 2.723153 4.253773 2.714738 2.085118 4.553721 14 H 3.257958 5.127082 3.739934 2.000708 4.580855 15 C 4.504241 2.723252 5.280741 3.839262 1.448533 16 H 5.356714 3.725887 6.223713 4.549241 1.998915 17 H 3.957760 2.996436 4.670031 3.101537 2.071115 18 H 5.002488 2.496793 5.603445 4.528574 2.102450 19 C 2.509984 3.665438 3.627739 2.733660 3.030950 20 H 2.909981 4.376688 4.097926 2.660584 3.260778 21 C 3.687452 3.524053 4.683847 4.007466 2.892285 22 H 4.578346 4.532151 5.553506 4.932754 3.825215 11 12 13 14 15 11 C 0.000000 12 H 1.094983 0.000000 13 H 1.095339 1.799566 0.000000 14 H 1.094267 1.814069 1.816988 0.000000 15 C 4.405145 5.478517 4.221424 4.283013 0.000000 16 H 5.089671 6.164512 5.026633 4.759748 1.095484 17 H 3.423573 4.514579 3.229757 3.256727 1.094634 18 H 4.996257 6.056359 4.589784 5.001854 1.095029 19 C 4.180654 4.654206 4.693772 4.526470 4.227468 20 H 4.010332 4.478855 4.709434 4.121079 4.295788 21 C 5.438452 6.014142 5.786861 5.760721 4.316168 22 H 6.378207 6.880968 6.802088 6.666116 5.264620 16 17 18 19 20 16 H 0.000000 17 H 1.815576 0.000000 18 H 1.815140 1.803710 0.000000 19 C 4.755497 4.179287 4.937950 0.000000 20 H 4.639699 4.142699 5.178427 1.086781 0.000000 21 C 4.761328 4.627283 4.869770 1.475968 2.239656 22 H 5.585220 5.632649 5.828011 2.229819 2.787217 21 22 21 C 0.000000 22 H 1.087266 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255462 0.7532673 0.6036634 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1806718871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000044 -0.000208 0.000106 Rot= 1.000000 0.000012 0.000019 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200067083948 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.77D-05 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=4.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=8.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.29D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.04D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=2.26D-08 NDo= 69 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 0.001772559 -0.000717147 0.002121774 2 6 -0.007189517 -0.000790678 -0.003132714 3 1 0.000368624 0.000006251 0.000203486 4 1 -0.000830219 -0.000262577 -0.000738268 5 6 -0.004863072 0.000536188 -0.001577796 6 6 0.003199672 -0.000083313 -0.000582821 7 8 -0.002152162 0.005864721 -0.001372820 8 8 0.006112620 -0.000098484 -0.002166649 9 8 0.004764592 0.000703489 -0.001575357 10 8 -0.002625010 -0.001788678 -0.000824689 11 6 0.001312619 -0.001762082 -0.000102447 12 1 0.000195072 -0.000338993 -0.000027537 13 1 -0.000019870 -0.000053900 0.000027047 14 1 0.000001382 -0.000173918 0.000028125 15 6 0.001874599 -0.000677615 0.000737188 16 1 0.000261012 -0.000244869 0.000076980 17 1 0.000197591 0.000174906 0.000099207 18 1 0.000225210 -0.000072272 0.000080190 19 6 -0.001401423 -0.001689612 0.004565545 20 1 -0.000356891 -0.000436475 0.000402403 21 6 -0.001112887 0.001545455 0.003335285 22 1 0.000265500 0.000359603 0.000423870 ------------------------------------------------------------------- Cartesian Forces: Max 0.007189517 RMS 0.002057134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 70 Maximum DWI gradient std dev = 0.001769502 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 5.48241 # 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 0.642964 1.469824 0.067658 2 6 0 -2.127398 1.125238 0.225979 3 1 0 0.351970 1.945515 1.020318 4 1 0 -3.100614 1.346617 0.668343 5 6 0 -1.607673 -0.228515 0.599183 6 6 0 1.777391 0.567188 0.266186 7 8 0 -1.215543 -0.717893 1.628279 8 8 0 2.533929 0.520686 1.204544 9 8 0 1.747655 -0.403225 -0.719111 10 8 0 -1.751233 -0.967771 -0.559462 11 6 0 2.764980 -1.431159 -0.632910 12 1 0 3.757839 -0.969833 -0.614063 13 1 0 2.601853 -2.027232 0.271429 14 1 0 2.601876 -2.012538 -1.545510 15 6 0 -1.529300 -2.397713 -0.494738 16 1 0 -2.089210 -2.767551 -1.360688 17 1 0 -0.454794 -2.582665 -0.592046 18 1 0 -1.913079 -2.807368 0.445432 19 6 0 -0.138246 1.555286 -1.020482 20 1 0 0.124358 1.244152 -2.028482 21 6 0 -1.527556 1.917991 -0.677527 22 1 0 -1.971660 2.821960 -1.087286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.796195 0.000000 3 H 1.103866 2.729669 0.000000 4 H 3.793466 1.091717 3.521776 0.000000 5 C 2.869189 1.497345 2.957019 2.171336 0.000000 6 C 1.463246 3.944668 2.121397 4.956226 3.493235 7 O 3.267368 2.488986 3.149675 2.955871 1.205112 8 O 2.401899 4.801149 2.612474 5.719943 4.252132 9 O 2.312501 4.271467 3.238847 5.337855 3.609245 10 O 3.473807 2.266959 3.925100 2.946986 1.381871 11 C 3.661892 5.586431 4.467405 6.619252 4.699415 12 H 4.014862 6.303254 4.771834 7.351795 5.550697 13 H 4.013498 5.683831 4.626610 6.637660 4.589435 14 H 4.308885 5.945573 5.226062 6.978786 5.050024 15 C 4.471338 3.645317 4.969728 4.223955 2.430684 16 H 5.240257 4.203900 5.817348 4.697476 3.243405 17 H 4.250054 4.149134 4.873910 4.901858 2.879268 18 H 4.997044 3.944551 5.296304 4.326144 2.601422 19 C 1.342253 2.386489 2.134820 3.416328 2.822141 20 H 2.171103 3.188595 3.136702 4.205212 3.474666 21 C 2.338228 1.343351 2.532993 2.147638 2.498779 22 H 3.162029 2.151229 3.257209 2.556053 3.504577 6 7 8 9 10 6 C 0.000000 7 O 3.530494 0.000000 8 O 1.206246 3.971419 0.000000 9 O 1.383255 3.793389 2.274266 0.000000 10 O 3.935605 2.266190 4.867221 3.547735 0.000000 11 C 2.403559 4.633173 2.690599 1.448802 4.540518 12 H 2.656962 5.461328 2.650837 2.091153 5.509344 13 H 2.722275 4.257690 2.714259 2.085239 4.556555 14 H 3.258374 5.130471 3.739604 2.000628 4.584036 15 C 4.505979 2.725333 5.283411 3.842754 1.448508 16 H 5.358899 3.728044 6.226261 4.552273 1.998849 17 H 3.954843 2.997660 4.668082 3.101110 2.071159 18 H 5.003931 2.500318 5.606074 4.531781 2.102409 19 C 2.510282 3.652923 3.627900 2.735547 3.029866 20 H 2.907972 4.360832 4.096571 2.657706 3.250918 21 C 3.692957 3.515960 4.689383 4.014571 2.896825 22 H 4.579440 4.525104 5.554159 4.936667 3.832655 11 12 13 14 15 11 C 0.000000 12 H 1.094964 0.000000 13 H 1.095328 1.799582 0.000000 14 H 1.094277 1.814133 1.816999 0.000000 15 C 4.403879 5.477857 4.217901 4.280081 0.000000 16 H 5.087117 6.162566 5.021747 4.755049 1.095513 17 H 3.419734 4.510875 3.224466 3.252287 1.094641 18 H 4.994097 6.054616 4.585139 4.998042 1.094999 19 C 4.183036 4.660567 4.691653 4.529160 4.223463 20 H 4.009713 4.483804 4.704203 4.120362 4.283705 21 C 5.444691 6.023201 5.789414 5.766684 4.319573 22 H 6.382103 6.886857 6.802778 6.670799 5.271790 16 17 18 19 20 16 H 0.000000 17 H 1.815574 0.000000 18 H 1.815124 1.803732 0.000000 19 C 4.754884 4.172098 4.932716 0.000000 20 H 4.630291 4.128353 5.165870 1.087120 0.000000 21 C 4.768277 4.627530 4.872236 1.476264 2.237846 22 H 5.597427 5.635257 5.834551 2.229424 2.787224 21 22 21 C 0.000000 22 H 1.087332 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2270679 0.7510500 0.6017989 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0200945433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000063 -0.000202 0.000119 Rot= 1.000000 0.000012 0.000019 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200901177731 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.72D-05 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=4.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=8.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.03D-08 Max=1.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=2.21D-08 NDo= 69 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 0.001582004 -0.000794976 0.002192137 2 6 -0.006642018 -0.000668044 -0.002955810 3 1 0.000338460 -0.000014644 0.000211243 4 1 -0.000756897 -0.000225123 -0.000682444 5 6 -0.004662175 0.000498778 -0.001566402 6 6 0.003008079 -0.000111313 -0.000536004 7 8 -0.002315918 0.005576125 -0.001348939 8 8 0.005981245 -0.000031376 -0.002217860 9 8 0.004545475 0.000706543 -0.001566686 10 8 -0.002751242 -0.001789502 -0.000781543 11 6 0.001278692 -0.001615613 -0.000100375 12 1 0.000186305 -0.000315450 -0.000023877 13 1 -0.000017166 -0.000044159 0.000025932 14 1 0.000007680 -0.000161902 0.000027256 15 6 0.001881574 -0.000656924 0.000775097 16 1 0.000265129 -0.000246137 0.000081318 17 1 0.000197636 0.000184390 0.000102210 18 1 0.000228560 -0.000071676 0.000083906 19 6 -0.001267362 -0.001565927 0.004413428 20 1 -0.000316123 -0.000394633 0.000389804 21 6 -0.001020275 0.001414703 0.003087506 22 1 0.000248337 0.000326861 0.000390101 ------------------------------------------------------------------- Cartesian Forces: Max 0.006642018 RMS 0.001970856 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 = 0.000000013 at pt 70 Maximum DWI gradient std dev = 0.001735484 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 5.65926 # 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 0.645564 1.468384 0.071513 2 6 0 -2.138485 1.124115 0.221038 3 1 0 0.358617 1.945015 1.024808 4 1 0 -3.115997 1.342373 0.654978 5 6 0 -1.615603 -0.227662 0.596457 6 6 0 1.782455 0.566975 0.265289 7 8 0 -1.218645 -0.710840 1.626567 8 8 0 2.541628 0.520685 1.201636 9 8 0 1.753423 -0.402305 -0.721137 10 8 0 -1.754890 -0.970091 -0.560452 11 6 0 2.767167 -1.433837 -0.633087 12 1 0 3.761663 -0.976078 -0.614527 13 1 0 2.601524 -2.028084 0.271982 14 1 0 2.602098 -2.015776 -1.544985 15 6 0 -1.526038 -2.398831 -0.493358 16 1 0 -2.083753 -2.772679 -1.359033 17 1 0 -0.450608 -2.578792 -0.589910 18 1 0 -1.908340 -2.808859 0.447219 19 6 0 -0.140329 1.552674 -1.012966 20 1 0 0.118266 1.236362 -2.020753 21 6 0 -1.529195 1.920372 -0.672420 22 1 0 -1.966793 2.828696 -1.079701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.809236 0.000000 3 H 1.103760 2.748717 0.000000 4 H 3.808629 1.091545 3.545828 0.000000 5 C 2.874894 1.497213 2.966742 2.172468 0.000000 6 C 1.463766 3.960573 2.122070 4.974730 3.505413 7 O 3.262282 2.487706 3.146973 2.959665 1.205058 8 O 2.402160 4.819664 2.612570 5.743060 4.267182 9 O 2.314113 4.285394 3.240944 5.352461 3.621725 10 O 3.479615 2.267945 3.934184 2.945738 1.381680 11 C 3.663407 5.598042 4.468375 6.631597 4.709067 12 H 4.019468 6.318286 4.775032 7.368112 5.562518 13 H 4.011391 5.692684 4.624164 6.648061 4.596843 14 H 4.310506 5.954065 5.227324 6.986674 5.056889 15 C 4.471049 3.646451 4.972499 4.224127 2.430985 16 H 5.242352 4.205310 5.822758 4.696320 3.243488 17 H 4.244845 4.149469 4.871036 4.901998 2.879669 18 H 4.995837 3.946190 5.298304 4.328317 2.602027 19 C 1.341949 2.387270 2.134338 3.417728 2.817139 20 H 2.170128 3.182947 3.136144 4.198956 3.464023 21 C 2.342500 1.342955 2.538706 2.148024 2.496311 22 H 3.162302 2.151045 3.258432 2.557134 3.503450 6 7 8 9 10 6 C 0.000000 7 O 3.534472 0.000000 8 O 1.206331 3.979557 0.000000 9 O 1.383250 3.800012 2.273815 0.000000 10 O 3.944265 2.266677 4.877237 3.557591 0.000000 11 C 2.404160 4.638476 2.690211 1.448962 4.546354 12 H 2.659390 5.467753 2.650893 2.091318 5.516821 13 H 2.721259 4.261892 2.713681 2.085359 4.559675 14 H 3.258759 5.134168 3.739147 2.000567 4.587603 15 C 4.507513 2.727248 5.286065 3.846148 1.448507 16 H 5.360903 3.730068 6.228758 4.555162 1.998801 17 H 3.951428 2.998649 4.665820 3.100333 2.071216 18 H 5.005130 2.503643 5.608674 4.534872 2.102383 19 C 2.510505 3.640522 3.627997 2.737408 3.029178 20 H 2.905786 4.345328 4.094957 2.654801 3.241855 21 C 3.698380 3.507857 4.694978 4.021540 2.901422 22 H 4.580529 4.517957 5.554933 4.940439 3.839962 11 12 13 14 15 11 C 0.000000 12 H 1.094948 0.000000 13 H 1.095317 1.799594 0.000000 14 H 1.094285 1.814199 1.817009 0.000000 15 C 4.402539 5.477106 4.214258 4.277167 0.000000 16 H 5.084380 6.160435 5.016618 4.750230 1.095538 17 H 3.415679 4.506942 3.218952 3.247794 1.094650 18 H 4.991805 6.052712 4.580305 4.994187 1.094971 19 C 4.185343 4.666786 4.689422 4.531864 4.219546 20 H 4.009022 4.488509 4.698917 4.119731 4.272154 21 C 5.450779 6.032078 5.791809 5.772540 4.322914 22 H 6.385846 6.892598 6.803300 6.675341 5.278740 16 17 18 19 20 16 H 0.000000 17 H 1.815573 0.000000 18 H 1.815110 1.803760 0.000000 19 C 4.754508 4.164645 4.927573 0.000000 20 H 4.621599 4.114162 5.153817 1.087456 0.000000 21 C 4.775322 4.627379 4.874727 1.476524 2.236068 22 H 5.609556 5.637344 5.840970 2.229048 2.787217 21 22 21 C 0.000000 22 H 1.087392 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2286186 0.7488274 0.5999295 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8606457485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000082 -0.000195 0.000130 Rot= 1.000000 0.000012 0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201696547019 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=3.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.67D-05 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=4.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=8.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.02D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=2.16D-08 NDo= 69 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 0.001414784 -0.000864629 0.002240407 2 6 -0.006142178 -0.000559910 -0.002798048 3 1 0.000309179 -0.000035393 0.000217465 4 1 -0.000691761 -0.000192158 -0.000633732 5 6 -0.004474146 0.000462661 -0.001543307 6 6 0.002835525 -0.000131066 -0.000492760 7 8 -0.002459278 0.005279744 -0.001320049 8 8 0.005847740 0.000029779 -0.002254167 9 8 0.004323085 0.000703601 -0.001544368 10 8 -0.002860852 -0.001782131 -0.000732940 11 6 0.001245610 -0.001471506 -0.000104101 12 1 0.000177672 -0.000291865 -0.000020950 13 1 -0.000013807 -0.000035408 0.000024005 14 1 0.000013763 -0.000149586 0.000025556 15 6 0.001881697 -0.000628230 0.000811357 16 1 0.000268290 -0.000245822 0.000085524 17 1 0.000196688 0.000193369 0.000104928 18 1 0.000231041 -0.000070263 0.000087392 19 6 -0.001134491 -0.001449225 0.004253534 20 1 -0.000278138 -0.000354695 0.000375546 21 6 -0.000924322 0.001295007 0.002859194 22 1 0.000233900 0.000297724 0.000359514 ------------------------------------------------------------------- Cartesian Forces: Max 0.006142178 RMS 0.001889300 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 = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001710987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 5.83612 # 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 0.648001 1.466757 0.075619 2 6 0 -2.149234 1.123125 0.216133 3 1 0 0.364962 1.944049 1.029625 4 1 0 -3.130746 1.338587 0.641941 5 6 0 -1.623581 -0.226834 0.593652 6 6 0 1.787462 0.566722 0.264424 7 8 0 -1.222076 -0.703859 1.624816 8 8 0 2.549512 0.520764 1.198551 9 8 0 1.759160 -0.401348 -0.723220 10 8 0 -1.758858 -0.972505 -0.561420 11 6 0 2.769400 -1.436383 -0.633286 12 1 0 3.765483 -0.982112 -0.614957 13 1 0 2.601260 -2.028799 0.272512 14 1 0 2.602460 -2.018899 -1.544480 15 6 0 -1.522627 -2.399944 -0.491847 16 1 0 -2.077986 -2.778037 -1.357221 17 1 0 -0.446235 -2.574551 -0.587617 18 1 0 -1.903332 -2.810387 0.449166 19 6 0 -0.142271 1.550144 -1.005388 20 1 0 0.112670 1.229053 -2.012953 21 6 0 -1.530738 1.922658 -0.667468 22 1 0 -1.961974 2.835143 -1.072377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821764 0.000000 3 H 1.103652 2.767105 0.000000 4 H 3.823097 1.091376 3.568873 0.000000 5 C 2.880398 1.497070 2.976089 2.173573 0.000000 6 C 1.464268 3.976115 2.122750 4.992701 3.517575 7 O 3.257111 2.486339 3.143940 2.963216 1.205013 8 O 2.402420 4.837996 2.612764 5.765759 4.282465 9 O 2.315737 4.299064 3.243015 5.366770 3.634218 10 O 3.485511 2.269063 3.943137 2.944707 1.381491 11 C 3.664847 5.609417 4.469219 6.643673 4.718757 12 H 4.023997 6.332978 4.778139 7.383997 5.574333 13 H 4.009102 5.701315 4.621447 6.658202 4.604290 14 H 4.312126 5.962438 5.228515 6.994483 5.063845 15 C 4.470461 3.647723 4.974751 4.224706 2.431236 16 H 5.244265 4.207087 5.827789 4.695907 3.243614 17 H 4.239034 4.149581 4.867367 4.902149 2.879812 18 H 4.994276 3.948073 5.299693 4.331015 2.602669 19 C 1.341663 2.387961 2.133946 3.418980 2.812269 20 H 2.169151 3.177460 3.135626 4.192875 3.453775 21 C 2.346684 1.342587 2.544457 2.148421 2.493864 22 H 3.162648 2.150891 3.259922 2.558240 3.502266 6 7 8 9 10 6 C 0.000000 7 O 3.538695 0.000000 8 O 1.206411 3.988268 0.000000 9 O 1.383258 3.806909 2.273357 0.000000 10 O 3.953179 2.267142 4.887679 3.567752 0.000000 11 C 2.404686 4.644082 2.689684 1.449127 4.552524 12 H 2.661722 5.474464 2.650667 2.091492 5.524609 13 H 2.720121 4.266391 2.713024 2.085475 4.563094 14 H 3.259109 5.138175 3.738571 2.000523 4.591562 15 C 4.508851 2.728974 5.288695 3.849421 1.448526 16 H 5.362726 3.731936 6.231196 4.557883 1.998771 17 H 3.947528 2.999380 4.663248 3.099188 2.071284 18 H 5.006092 2.506736 5.611236 4.537819 2.102371 19 C 2.510660 3.628289 3.628039 2.739231 3.028898 20 H 2.903455 4.330249 4.093120 2.651895 3.233639 21 C 3.703706 3.499775 4.700614 4.028343 2.906072 22 H 4.581598 4.510746 5.555805 4.944050 3.847144 11 12 13 14 15 11 C 0.000000 12 H 1.094933 0.000000 13 H 1.095307 1.799602 0.000000 14 H 1.094289 1.814266 1.817019 0.000000 15 C 4.401130 5.476268 4.210515 4.274292 0.000000 16 H 5.081464 6.158119 5.011260 4.745306 1.095560 17 H 3.411426 4.502797 3.213238 3.243282 1.094659 18 H 4.989391 6.050654 4.575307 4.990315 1.094945 19 C 4.187557 4.672826 4.687091 4.534561 4.215721 20 H 4.008272 4.492960 4.693615 4.119189 4.261171 21 C 5.456695 6.040729 5.794047 5.778265 4.326176 22 H 6.389416 6.898147 6.803658 6.679720 5.285468 16 17 18 19 20 16 H 0.000000 17 H 1.815573 0.000000 18 H 1.815099 1.803793 0.000000 19 C 4.754359 4.156927 4.922529 0.000000 20 H 4.613646 4.100166 5.142311 1.087788 0.000000 21 C 4.782444 4.626815 4.877234 1.476752 2.234325 22 H 5.621600 5.638905 5.847268 2.228683 2.787177 21 22 21 C 0.000000 22 H 1.087449 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2301969 0.7465997 0.5980577 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.7023895470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000100 -0.000187 0.000139 Rot= 1.000000 0.000012 0.000019 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202455809339 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.63D-05 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=4.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=8.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.02D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=2.11D-08 NDo= 69 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 0.001268412 -0.000926095 0.002269501 2 6 -0.005685129 -0.000465072 -0.002657338 3 1 0.000281055 -0.000055554 0.000222268 4 1 -0.000633714 -0.000163192 -0.000591271 5 6 -0.004298016 0.000427813 -0.001510835 6 6 0.002679666 -0.000144123 -0.000452298 7 8 -0.002583872 0.004980317 -0.001286633 8 8 0.005712752 0.000086145 -0.002277103 9 8 0.004099757 0.000694739 -0.001509404 10 8 -0.002954351 -0.001768216 -0.000680510 11 6 0.001214079 -0.001331315 -0.000113644 12 1 0.000169276 -0.000268484 -0.000018794 13 1 -0.000009818 -0.000027748 0.000021286 14 1 0.000019581 -0.000137088 0.000023030 15 6 0.001875100 -0.000593242 0.000845276 16 1 0.000270508 -0.000244104 0.000089530 17 1 0.000194780 0.000201724 0.000107306 18 1 0.000232654 -0.000068164 0.000090592 19 6 -0.001004336 -0.001338518 0.004088437 20 1 -0.000242852 -0.000316640 0.000360042 21 6 -0.000827174 0.001185144 0.002648788 22 1 0.000221640 0.000271675 0.000331775 ------------------------------------------------------------------- Cartesian Forces: Max 0.005712752 RMS 0.001812097 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 = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.001697216 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 6.01297 # 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 0.650289 1.464945 0.079954 2 6 0 -2.159653 1.122257 0.211251 3 1 0 0.370984 1.942591 1.034756 4 1 0 -3.144905 1.335232 0.629178 5 6 0 -1.631604 -0.226032 0.590788 6 6 0 1.792418 0.566438 0.263592 7 8 0 -1.225832 -0.696979 1.623033 8 8 0 2.557571 0.520925 1.195300 9 8 0 1.764847 -0.400365 -0.725342 10 8 0 -1.763134 -0.975006 -0.562356 11 6 0 2.771679 -1.438786 -0.633517 12 1 0 3.769290 -0.987904 -0.615368 13 1 0 2.601081 -2.029385 0.272995 14 1 0 2.602967 -2.021882 -1.544016 15 6 0 -1.519076 -2.401038 -0.490203 16 1 0 -2.071920 -2.783599 -1.355248 17 1 0 -0.441693 -2.569937 -0.585169 18 1 0 -1.898067 -2.811935 0.451277 19 6 0 -0.144059 1.547702 -0.997775 20 1 0 0.107577 1.222251 -2.005124 21 6 0 -1.532169 1.924850 -0.662668 22 1 0 -1.957179 2.841318 -1.065304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.833805 0.000000 3 H 1.103541 2.784821 0.000000 4 H 3.836923 1.091212 3.590940 0.000000 5 C 2.885722 1.496919 2.985028 2.174650 0.000000 6 C 1.464752 3.991309 2.123433 5.010176 3.529730 7 O 3.251898 2.484908 3.140576 2.966559 1.204978 8 O 2.402684 4.856146 2.613058 5.788076 4.297972 9 O 2.317352 4.312457 3.245033 5.380770 3.646706 10 O 3.491495 2.270289 3.951911 2.943850 1.381305 11 C 3.666195 5.620552 4.469919 6.655490 4.728488 12 H 4.028413 6.347318 4.781129 7.399457 5.586137 13 H 4.006644 5.709750 4.618464 6.668124 4.611800 14 H 4.313722 5.970689 5.229613 7.002216 5.070903 15 C 4.469570 3.649108 4.976438 4.225642 2.431431 16 H 5.245984 4.209195 5.832389 4.696170 3.243776 17 H 4.232622 4.149454 4.862870 4.902280 2.879697 18 H 4.992365 3.950179 5.300430 4.334196 2.603337 19 C 1.341393 2.388591 2.133632 3.420117 2.807571 20 H 2.168176 3.172169 3.135147 4.186999 3.443986 21 C 2.350771 1.342247 2.550206 2.148822 2.491452 22 H 3.163054 2.150757 3.261641 2.559346 3.501039 6 7 8 9 10 6 C 0.000000 7 O 3.543182 0.000000 8 O 1.206486 3.997547 0.000000 9 O 1.383277 3.814053 2.272894 0.000000 10 O 3.962347 2.267580 4.898536 3.578187 0.000000 11 C 2.405135 4.649988 2.689029 1.449297 4.559022 12 H 2.663939 5.481453 2.650160 2.091672 5.532693 13 H 2.718882 4.271202 2.712309 2.085587 4.566825 14 H 3.259422 5.142496 3.737884 2.000498 4.595916 15 C 4.510002 2.730491 5.291299 3.852549 1.448564 16 H 5.364373 3.733631 6.233566 4.560412 1.998758 17 H 3.943158 2.999834 4.660373 3.097662 2.071360 18 H 5.006826 2.509572 5.613754 4.540599 2.102372 19 C 2.510751 3.616276 3.628036 2.741004 3.029034 20 H 2.901009 4.315663 4.091093 2.649013 3.226311 21 C 3.708925 3.491741 4.706274 4.034955 2.910769 22 H 4.582633 4.503506 5.556754 4.947480 3.854210 11 12 13 14 15 11 C 0.000000 12 H 1.094921 0.000000 13 H 1.095297 1.799607 0.000000 14 H 1.094291 1.814334 1.817027 0.000000 15 C 4.399665 5.475348 4.206696 4.271478 0.000000 16 H 5.078372 6.155621 5.005691 4.740297 1.095578 17 H 3.406993 4.498458 3.207353 3.238781 1.094669 18 H 4.986867 6.048451 4.570174 4.986449 1.094922 19 C 4.189668 4.678657 4.684677 4.537230 4.211989 20 H 4.007476 4.497149 4.688340 4.118737 4.250790 21 C 5.462417 6.049119 5.796136 5.783841 4.329345 22 H 6.392795 6.903465 6.803861 6.683922 5.291972 16 17 18 19 20 16 H 0.000000 17 H 1.815575 0.000000 18 H 1.815092 1.803831 0.000000 19 C 4.754429 4.148949 4.917594 0.000000 20 H 4.606450 4.086400 5.131391 1.088114 0.000000 21 C 4.789623 4.625825 4.879743 1.476952 2.232622 22 H 5.633553 5.639939 5.853442 2.228320 2.787088 21 22 21 C 0.000000 22 H 1.087502 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318010 0.7443672 0.5961853 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5453306701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000117 -0.000179 0.000148 Rot= 1.000000 0.000012 0.000020 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203181332382 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.72D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.58D-05 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.82D-07 Max=8.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.01D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.05D-08 NDo= 69 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 0.001140495 -0.000979544 0.002282211 2 6 -0.005266367 -0.000382269 -0.002531554 3 1 0.000254286 -0.000074809 0.000225773 4 1 -0.000581786 -0.000137769 -0.000554216 5 6 -0.004132628 0.000394252 -0.001471140 6 6 0.002538382 -0.000151839 -0.000414010 7 8 -0.002691364 0.004681986 -0.001249175 8 8 0.005576804 0.000138804 -0.002288160 9 8 0.003877430 0.000680119 -0.001462990 10 8 -0.003032257 -0.001749254 -0.000625740 11 6 0.001184628 -0.001196268 -0.000128853 12 1 0.000161199 -0.000245511 -0.000017417 13 1 -0.000005237 -0.000021235 0.000017817 14 1 0.000025107 -0.000124517 0.000019709 15 6 0.001861955 -0.000553571 0.000876270 16 1 0.000271800 -0.000241158 0.000093277 17 1 0.000191957 0.000209342 0.000109299 18 1 0.000233412 -0.000065501 0.000093460 19 6 -0.000878107 -0.001233115 0.003920473 20 1 -0.000210153 -0.000280466 0.000343676 21 6 -0.000730646 0.001084051 0.002454733 22 1 0.000211089 0.000248272 0.000306558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576804 RMS 0.001738942 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 = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.001694983 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 6.18983 # 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 0.652442 1.462954 0.084496 2 6 0 -2.169751 1.121505 0.206384 3 1 0 0.376666 1.940622 1.040184 4 1 0 -3.158517 1.332282 0.616640 5 6 0 -1.639674 -0.225260 0.587879 6 6 0 1.797332 0.566129 0.262795 7 8 0 -1.229908 -0.690227 1.621226 8 8 0 2.565794 0.521169 1.191893 9 8 0 1.770462 -0.399362 -0.727483 10 8 0 -1.767709 -0.977588 -0.563252 11 6 0 2.774005 -1.441035 -0.633794 12 1 0 3.773080 -0.993423 -0.615774 13 1 0 2.601008 -2.029857 0.273408 14 1 0 2.603625 -2.024702 -1.543616 15 6 0 -1.515397 -2.402101 -0.488426 16 1 0 -2.065567 -2.789340 -1.353111 17 1 0 -0.436998 -2.564948 -0.582567 18 1 0 -1.892555 -2.813491 0.453550 19 6 0 -0.145680 1.545352 -0.990150 20 1 0 0.102991 1.215982 -1.997308 21 6 0 -1.533475 1.926950 -0.658019 22 1 0 -1.952392 2.847234 -1.058471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.845385 0.000000 3 H 1.103431 2.801859 0.000000 4 H 3.850151 1.091053 3.612061 0.000000 5 C 2.890892 1.496762 2.993535 2.175695 0.000000 6 C 1.465216 4.006166 2.124113 5.027189 3.541890 7 O 3.246686 2.483436 3.136886 2.969725 1.204952 8 O 2.402957 4.874116 2.613454 5.810039 4.313693 9 O 2.318944 4.325555 3.246975 5.394451 3.659169 10 O 3.497564 2.271601 3.960468 2.943127 1.381121 11 C 3.667440 5.631450 4.470463 6.667060 4.738265 12 H 4.032685 6.361297 4.783978 7.414498 5.597925 13 H 4.004038 5.718017 4.615230 6.677868 4.619399 14 H 4.315275 5.978815 5.230599 7.009873 5.078075 15 C 4.468379 3.650580 4.977529 4.226893 2.431566 16 H 5.247503 4.211601 5.836515 4.697045 3.243969 17 H 4.225617 4.149073 4.857523 4.902363 2.879325 18 H 4.990109 3.952483 5.300480 4.337821 2.604022 19 C 1.341139 2.389184 2.133387 3.421163 2.803081 20 H 2.167209 3.167103 3.134702 4.181350 3.434712 21 C 2.354752 1.341931 2.555919 2.149220 2.489085 22 H 3.163505 2.150638 3.263558 2.560432 3.499783 6 7 8 9 10 6 C 0.000000 7 O 3.547949 0.000000 8 O 1.206556 4.007388 0.000000 9 O 1.383310 3.821421 2.272429 0.000000 10 O 3.971767 2.267984 4.909792 3.588868 0.000000 11 C 2.405508 4.656195 2.688258 1.449468 4.565844 12 H 2.666021 5.488714 2.649376 2.091857 5.541061 13 H 2.717564 4.276347 2.711566 2.085690 4.570882 14 H 3.259698 5.147137 3.737098 2.000490 4.600665 15 C 4.510975 2.731785 5.293874 3.855513 1.448618 16 H 5.365846 3.735142 6.235865 4.562732 1.998759 17 H 3.938338 2.999998 4.657208 3.095746 2.071442 18 H 5.007342 2.512134 5.616224 4.543187 2.102382 19 C 2.510786 3.604532 3.627996 2.742720 3.029596 20 H 2.898476 4.301632 4.088907 2.646177 3.219905 21 C 3.714028 3.483780 4.711942 4.041356 2.915508 22 H 4.583624 4.496264 5.557762 4.950716 3.861168 11 12 13 14 15 11 C 0.000000 12 H 1.094911 0.000000 13 H 1.095288 1.799609 0.000000 14 H 1.094291 1.814401 1.817034 0.000000 15 C 4.398154 5.474357 4.202827 4.268747 0.000000 16 H 5.075116 6.152948 4.999930 4.735220 1.095592 17 H 3.402404 4.493946 3.201328 3.234327 1.094681 18 H 4.984249 6.046116 4.564936 4.982619 1.094901 19 C 4.191666 4.684252 4.682200 4.539855 4.208353 20 H 4.006647 4.501073 4.683130 4.118377 4.241041 21 C 5.467933 6.057218 5.798088 5.789251 4.332409 22 H 6.395970 6.908521 6.803923 6.687930 5.298248 16 17 18 19 20 16 H 0.000000 17 H 1.815578 0.000000 18 H 1.815088 1.803873 0.000000 19 C 4.754709 4.140719 4.912774 0.000000 20 H 4.600025 4.072899 5.121090 1.088434 0.000000 21 C 4.796839 4.624402 4.882243 1.477127 2.230962 22 H 5.645404 5.640444 5.859487 2.227952 2.786934 21 22 21 C 0.000000 22 H 1.087555 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2334288 0.7421296 0.5943140 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3894255774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000134 -0.000169 0.000154 Rot= 1.000000 0.000011 0.000020 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203875268667 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.73D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.54D-05 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=4.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.79D-07 Max=8.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.01D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.00D-08 NDo= 69 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 0.001028778 -0.001025308 0.002281133 2 6 -0.004881812 -0.000310240 -0.002418649 3 1 0.000229002 -0.000092942 0.000228099 4 1 -0.000535129 -0.000115471 -0.000521773 5 6 -0.003976776 0.000362017 -0.001426152 6 6 0.002409769 -0.000155372 -0.000377453 7 8 -0.002783360 0.004388272 -0.001208149 8 8 0.005440329 0.000188701 -0.002288770 9 8 0.003657694 0.000660005 -0.001406437 10 8 -0.003095071 -0.001726522 -0.000569942 11 6 0.001157625 -0.001067281 -0.000149426 12 1 0.000153500 -0.000223103 -0.000016805 13 1 -0.000000116 -0.000015882 0.000013657 14 1 0.000030332 -0.000111973 0.000015644 15 6 0.001842470 -0.000510701 0.000903875 16 1 0.000272179 -0.000237150 0.000096716 17 1 0.000188267 0.000216127 0.000110872 18 1 0.000233327 -0.000062390 0.000095961 19 6 -0.000756744 -0.001132586 0.003751702 20 1 -0.000179914 -0.000246182 0.000326792 21 6 -0.000636213 0.000990833 0.002275546 22 1 0.000201862 0.000227146 0.000283560 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440329 RMS 0.001669574 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 = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001704804 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 6.36669 # 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 0.654472 1.460786 0.089224 2 6 0 -2.179534 1.120859 0.201521 3 1 0 0.381998 1.938132 1.045893 4 1 0 -3.171616 1.329711 0.604282 5 6 0 -1.647788 -0.224520 0.584939 6 6 0 1.802208 0.565802 0.262035 7 8 0 -1.234298 -0.683625 1.619404 8 8 0 2.574172 0.521500 1.188342 9 8 0 1.775989 -0.398351 -0.729625 10 8 0 -1.772575 -0.980246 -0.564101 11 6 0 2.776382 -1.443123 -0.634132 12 1 0 3.776848 -0.998645 -0.616192 13 1 0 2.601065 -2.030229 0.273727 14 1 0 2.604437 -2.027336 -1.543306 15 6 0 -1.511602 -2.403120 -0.486515 16 1 0 -2.058941 -2.795236 -1.350811 17 1 0 -0.432172 -2.559584 -0.579816 18 1 0 -1.886811 -2.815039 0.455987 19 6 0 -0.147126 1.543101 -0.982536 20 1 0 0.098914 1.210264 -1.989538 21 6 0 -1.534647 1.928957 -0.653520 22 1 0 -1.947598 2.852904 -1.051871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856528 0.000000 3 H 1.103321 2.818217 0.000000 4 H 3.862824 1.090899 3.632268 0.000000 5 C 2.895927 1.496599 3.001596 2.176708 0.000000 6 C 1.465659 4.020698 2.124787 5.043769 3.554061 7 O 3.241513 2.481940 3.132881 2.972742 1.204935 8 O 2.403241 4.891908 2.613956 5.831672 4.329617 9 O 2.320497 4.338340 3.248820 5.407800 3.671587 10 O 3.503717 2.272980 3.968779 2.942505 1.380938 11 C 3.668574 5.642112 4.470844 6.678395 4.748096 12 H 4.036787 6.374907 4.786669 7.429129 5.609694 13 H 4.001307 5.726142 4.611767 6.687474 4.627115 14 H 4.316771 5.986813 5.231456 7.017456 5.085371 15 C 4.466892 3.652117 4.977999 4.228417 2.431637 16 H 5.248813 4.214271 5.840133 4.698470 3.244188 17 H 4.218031 4.148424 4.851315 4.902372 2.878698 18 H 4.987516 3.954963 5.299823 4.341851 2.604717 19 C 1.340897 2.389762 2.133202 3.422143 2.798830 20 H 2.166254 3.162287 3.134290 4.175947 3.426005 21 C 2.358622 1.341639 2.561566 2.149610 2.486774 22 H 3.163994 2.150527 3.265646 2.561480 3.498510 6 7 8 9 10 6 C 0.000000 7 O 3.553011 0.000000 8 O 1.206622 4.017784 0.000000 9 O 1.383354 3.828988 2.271964 0.000000 10 O 3.981437 2.268352 4.921434 3.599765 0.000000 11 C 2.405808 4.662705 2.687386 1.449639 4.572983 12 H 2.667956 5.496246 2.648324 2.092046 5.549699 13 H 2.716191 4.281846 2.710824 2.085783 4.575276 14 H 3.259938 5.152105 3.736226 2.000499 4.605809 15 C 4.511780 2.732847 5.296423 3.858297 1.448688 16 H 5.367152 3.736457 6.238091 4.564824 1.998776 17 H 3.933091 2.999866 4.653769 3.093436 2.071530 18 H 5.007651 2.514406 5.618648 4.545565 2.102402 19 C 2.510771 3.593097 3.627926 2.744371 3.030586 20 H 2.895880 4.288209 4.086590 2.643408 3.214448 21 C 3.719009 3.475914 4.717604 4.047526 2.920285 22 H 4.584564 4.489047 5.558813 4.953747 3.868022 11 12 13 14 15 11 C 0.000000 12 H 1.094904 0.000000 13 H 1.095279 1.799607 0.000000 14 H 1.094289 1.814468 1.817039 0.000000 15 C 4.396612 5.473305 4.198934 4.266122 0.000000 16 H 5.071705 6.150109 4.993999 4.730098 1.095602 17 H 3.397684 4.489288 3.195197 3.229953 1.094694 18 H 4.981554 6.043665 4.559625 4.978851 1.094883 19 C 4.193545 4.689591 4.679684 4.542421 4.204818 20 H 4.005799 4.504726 4.678026 4.118109 4.231948 21 C 5.473233 6.065001 5.799919 5.794479 4.335356 22 H 6.398934 6.913287 6.803863 6.691732 5.304292 16 17 18 19 20 16 H 0.000000 17 H 1.815583 0.000000 18 H 1.815086 1.803918 0.000000 19 C 4.755190 4.132246 4.908079 0.000000 20 H 4.594382 4.059695 5.111434 1.088747 0.000000 21 C 4.804071 4.622541 4.884723 1.477278 2.229347 22 H 5.657142 5.640424 5.865400 2.227575 2.786700 21 22 21 C 0.000000 22 H 1.087608 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2350774 0.7398868 0.5924451 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.2345940540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000150 -0.000159 0.000159 Rot= 1.000000 0.000010 0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204539584859 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.74D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.50D-05 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=4.32D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.76D-07 Max=8.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.01D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=1.94D-08 NDo= 69 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 0.000931153 -0.001063854 0.002268624 2 6 -0.004527840 -0.000247775 -0.002316740 3 1 0.000205274 -0.000109820 0.000229363 4 1 -0.000493017 -0.000095920 -0.000493224 5 6 -0.003829292 0.000331166 -0.001377533 6 6 0.002292145 -0.000155718 -0.000342297 7 8 -0.002861350 0.004102071 -0.001164034 8 8 0.005303703 0.000236631 -0.002280302 9 8 0.003441831 0.000634756 -0.001341125 10 8 -0.003143265 -0.001701076 -0.000514237 11 6 0.001133297 -0.000944982 -0.000174933 12 1 0.000146215 -0.000201384 -0.000016921 13 1 0.000005486 -0.000011668 0.000008879 14 1 0.000035258 -0.000099544 0.000010905 15 6 0.001816881 -0.000465945 0.000927744 16 1 0.000271662 -0.000232233 0.000099810 17 1 0.000183768 0.000221990 0.000112002 18 1 0.000232418 -0.000058932 0.000098073 19 6 -0.000640947 -0.001036701 0.003583884 20 1 -0.000152004 -0.000213801 0.000309697 21 6 -0.000545024 0.000904746 0.002109853 22 1 0.000193649 0.000207994 0.000262512 ------------------------------------------------------------------- Cartesian Forces: Max 0.005303703 RMS 0.001603767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.001726744 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 6.54354 # 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 0.656391 1.458448 0.094120 2 6 0 -2.189009 1.120312 0.196656 3 1 0 0.386974 1.935115 1.051869 4 1 0 -3.184231 1.327496 0.592065 5 6 0 -1.655945 -0.223814 0.581981 6 6 0 1.807051 0.565463 0.261316 7 8 0 -1.238997 -0.677192 1.617574 8 8 0 2.582695 0.521922 1.184658 9 8 0 1.781411 -0.397341 -0.731748 10 8 0 -1.777721 -0.982975 -0.564898 11 6 0 2.778813 -1.445045 -0.634544 12 1 0 3.780593 -1.003547 -0.616640 13 1 0 2.601276 -2.030520 0.273926 14 1 0 2.605408 -2.029765 -1.543110 15 6 0 -1.507703 -2.404086 -0.484472 16 1 0 -2.052061 -2.801263 -1.348348 17 1 0 -0.427236 -2.553853 -0.576922 18 1 0 -1.880852 -2.816568 0.458583 19 6 0 -0.148390 1.540954 -0.974951 20 1 0 0.095345 1.205115 -1.981846 21 6 0 -1.535678 1.930872 -0.649169 22 1 0 -1.942789 2.858339 -1.045496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.867255 0.000000 3 H 1.103213 2.833898 0.000000 4 H 3.874981 1.090752 3.651592 0.000000 5 C 2.900847 1.496432 3.009200 2.177688 0.000000 6 C 1.466082 4.034914 2.125451 5.059940 3.566248 7 O 3.236413 2.480434 3.128571 2.975631 1.204927 8 O 2.403540 4.909519 2.614563 5.852996 4.345735 9 O 2.322000 4.350798 3.250553 5.420807 3.683940 10 O 3.509951 2.274410 3.976819 2.941957 1.380756 11 C 3.669592 5.652540 4.471059 6.689504 4.757985 12 H 4.040698 6.388144 4.789187 7.443354 5.621443 13 H 3.998476 5.734156 4.608101 6.696983 4.634978 14 H 4.318197 5.994682 5.232174 7.024963 5.092799 15 C 4.465114 3.653697 4.977832 4.230176 2.431643 16 H 5.249911 4.217173 5.843219 4.700390 3.244430 17 H 4.209882 4.147500 4.844247 4.902288 2.877823 18 H 4.984596 3.957599 5.298444 4.346249 2.605414 19 C 1.340668 2.390341 2.133067 3.423074 2.794846 20 H 2.165314 3.157742 3.133907 4.170805 3.417904 21 C 2.362377 1.341368 2.567126 2.149989 2.484526 22 H 3.164515 2.150419 3.267885 2.562472 3.497232 6 7 8 9 10 6 C 0.000000 7 O 3.558376 0.000000 8 O 1.206682 4.028725 0.000000 9 O 1.383411 3.836730 2.271500 0.000000 10 O 3.991351 2.268680 4.933446 3.610848 0.000000 11 C 2.406041 4.669522 2.686433 1.449808 4.580433 12 H 2.669732 5.504045 2.647016 2.092239 5.558593 13 H 2.714790 4.287725 2.710118 2.085865 4.580021 14 H 3.260144 5.157406 3.735284 2.000522 4.611344 15 C 4.512429 2.733673 5.298951 3.860886 1.448770 16 H 5.368297 3.737572 6.240244 4.566678 1.998807 17 H 3.927443 2.999437 4.650079 3.090733 2.071621 18 H 5.007762 2.516380 5.621028 4.547715 2.102430 19 C 2.510714 3.582008 3.627832 2.745954 3.032009 20 H 2.893245 4.275439 4.084166 2.640725 3.209962 21 C 3.723863 3.468161 4.723247 4.053452 2.925097 22 H 4.585448 4.481879 5.559895 4.956567 3.874779 11 12 13 14 15 11 C 0.000000 12 H 1.094899 0.000000 13 H 1.095271 1.799603 0.000000 14 H 1.094285 1.814533 1.817041 0.000000 15 C 4.395054 5.472207 4.195048 4.263627 0.000000 16 H 5.068155 6.147116 4.987922 4.724951 1.095608 17 H 3.392864 4.484512 3.188997 3.225697 1.094708 18 H 4.978803 6.041118 4.554277 4.975175 1.094867 19 C 4.195305 4.694655 4.677156 4.544914 4.201386 20 H 4.004944 4.508107 4.673065 4.117931 4.223532 21 C 5.478309 6.072447 5.801648 5.799515 4.338176 22 H 6.401681 6.917744 6.803701 6.695318 5.310101 16 17 18 19 20 16 H 0.000000 17 H 1.815590 0.000000 18 H 1.815089 1.803965 0.000000 19 C 4.755864 4.123545 4.903513 0.000000 20 H 4.589525 4.046818 5.102448 1.089052 0.000000 21 C 4.811300 4.620240 4.887171 1.477409 2.227776 22 H 5.668753 5.639883 5.871172 2.227184 2.786376 21 22 21 C 0.000000 22 H 1.087662 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2367439 0.7376385 0.5905798 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0807305814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000166 -0.000149 0.000162 Rot= 1.000000 0.000009 0.000020 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205176085758 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.75D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.46D-05 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=4.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=8.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=1.88D-08 NDo= 69 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 0.000845688 -0.001095754 0.002246793 2 6 -0.004201276 -0.000193748 -0.002224148 3 1 0.000183126 -0.000125375 0.000229674 4 1 -0.000454832 -0.000078780 -0.000467934 5 6 -0.003689110 0.000301757 -0.001326671 6 6 0.002184022 -0.000153717 -0.000308315 7 8 -0.002926679 0.003825686 -0.001117303 8 8 0.005167271 0.000283216 -0.002264052 9 8 0.003230869 0.000604811 -0.001268447 10 8 -0.003177288 -0.001673734 -0.000459553 11 6 0.001111750 -0.000829748 -0.000204834 12 1 0.000139368 -0.000180442 -0.000017711 13 1 0.000011500 -0.000008540 0.000003567 14 1 0.000039892 -0.000087308 0.000005572 15 6 0.001785446 -0.000420442 0.000947650 16 1 0.000270261 -0.000226548 0.000102531 17 1 0.000178522 0.000226861 0.000112672 18 1 0.000230707 -0.000055220 0.000099781 19 6 -0.000531224 -0.000945385 0.003418487 20 1 -0.000126292 -0.000183336 0.000292653 21 6 -0.000457933 0.000825179 0.001956411 22 1 0.000186210 0.000190568 0.000243179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167271 RMS 0.001541317 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.001760543 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 6.72040 # 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 0.658209 1.455946 0.099166 2 6 0 -2.198182 1.119856 0.191781 3 1 0 0.391589 1.931569 1.058094 4 1 0 -3.196390 1.325614 0.579958 5 6 0 -1.664141 -0.223144 0.579015 6 6 0 1.811866 0.565116 0.260639 7 8 0 -1.243999 -0.670941 1.615746 8 8 0 2.591354 0.522441 1.180851 9 8 0 1.786712 -0.396343 -0.733834 10 8 0 -1.783134 -0.985771 -0.565637 11 6 0 2.781303 -1.446797 -0.635046 12 1 0 3.784314 -1.008110 -0.617137 13 1 0 2.601663 -2.030750 0.273981 14 1 0 2.606542 -2.031970 -1.543054 15 6 0 -1.503715 -2.404992 -0.482301 16 1 0 -2.044946 -2.807398 -1.345725 17 1 0 -0.422212 -2.547763 -0.573892 18 1 0 -1.874696 -2.818065 0.461336 19 6 0 -0.149466 1.538916 -0.967410 20 1 0 0.092281 1.200545 -1.974258 21 6 0 -1.536561 1.932697 -0.644964 22 1 0 -1.937958 2.863546 -1.039340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.877586 0.000000 3 H 1.103108 2.848910 0.000000 4 H 3.886654 1.090613 3.670066 0.000000 5 C 2.905669 1.496262 3.016344 2.178632 0.000000 6 C 1.466484 4.048822 2.126103 5.075721 3.578455 7 O 3.231418 2.478931 3.123969 2.978409 1.204929 8 O 2.403857 4.926949 2.615278 5.874022 4.362035 9 O 2.323441 4.362912 3.252160 5.433460 3.696209 10 O 3.516262 2.275876 3.984569 2.941459 1.380575 11 C 3.670492 5.662740 4.471109 6.700396 4.767940 12 H 4.044402 6.401003 4.791523 7.457179 5.633171 13 H 3.995576 5.742089 4.604263 6.706431 4.643013 14 H 4.319542 6.002419 5.232746 7.032394 5.100369 15 C 4.463055 3.655301 4.977022 4.232135 2.431582 16 H 5.250795 4.220276 5.845755 4.702751 3.244688 17 H 4.201191 4.146295 4.836328 4.902090 2.876706 18 H 4.981360 3.960370 5.296338 4.350980 2.606108 19 C 1.340450 2.390936 2.132975 3.423973 2.791152 20 H 2.164391 3.153484 3.133551 4.165936 3.410442 21 C 2.366017 1.341117 2.572580 2.150352 2.482348 22 H 3.165062 2.150309 3.270259 2.563398 3.495955 6 7 8 9 10 6 C 0.000000 7 O 3.564051 0.000000 8 O 1.206737 4.040202 0.000000 9 O 1.383477 3.844624 2.271041 0.000000 10 O 4.001500 2.268968 4.945813 3.622087 0.000000 11 C 2.406212 4.676652 2.685416 1.449974 4.588186 12 H 2.671344 5.512111 2.645467 2.092436 5.567731 13 H 2.713389 4.294011 2.709484 2.085935 4.585126 14 H 3.260318 5.163050 3.734287 2.000559 4.617265 15 C 4.512934 2.734261 5.301465 3.863269 1.448865 16 H 5.369287 3.738485 6.242330 4.568282 1.998851 17 H 3.921423 2.998718 4.646166 3.087643 2.071714 18 H 5.007687 2.518051 5.623370 4.549624 2.102465 19 C 2.510620 3.571298 3.627719 2.747466 3.033865 20 H 2.890589 4.263360 4.081655 2.638143 3.206459 21 C 3.728587 3.460540 4.728859 4.059121 2.929940 22 H 4.586273 4.474781 5.560998 4.959171 3.881444 11 12 13 14 15 11 C 0.000000 12 H 1.094896 0.000000 13 H 1.095263 1.799596 0.000000 14 H 1.094279 1.814596 1.817042 0.000000 15 C 4.393501 5.471079 4.191199 4.261286 0.000000 16 H 5.064482 6.143984 4.981726 4.719806 1.095610 17 H 3.387975 4.479650 3.182768 3.221594 1.094724 18 H 4.976018 6.038496 4.548929 4.971622 1.094854 19 C 4.196946 4.699431 4.674642 4.547325 4.198063 20 H 4.004092 4.511212 4.668281 4.117839 4.215809 21 C 5.483159 6.079542 5.803299 5.804348 4.340862 22 H 6.404213 6.921876 6.803463 6.698678 5.315671 16 17 18 19 20 16 H 0.000000 17 H 1.815599 0.000000 18 H 1.815094 1.804015 0.000000 19 C 4.756722 4.114632 4.899083 0.000000 20 H 4.585455 4.034297 5.094149 1.089348 0.000000 21 C 4.818508 4.617505 4.889578 1.477521 2.226252 22 H 5.680222 5.638830 5.876797 2.226774 2.785950 21 22 21 C 0.000000 22 H 1.087719 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2384251 0.7353846 0.5887193 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.9277149902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000181 -0.000138 0.000164 Rot= 1.000000 0.000008 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205786433418 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.76D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.42D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=4.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=7.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=1.82D-08 NDo= 69 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 0.000770627 -0.001121646 0.002217481 2 6 -0.003899372 -0.000147130 -0.002139415 3 1 0.000162546 -0.000139588 0.000229133 4 1 -0.000420058 -0.000063756 -0.000445359 5 6 -0.003555289 0.000273848 -0.001274697 6 6 0.002084110 -0.000150074 -0.000275349 7 8 -0.002980535 0.003560874 -0.001068426 8 8 0.005031351 0.000328909 -0.002241238 9 8 0.003025623 0.000570676 -0.001189776 10 8 -0.003197572 -0.001645093 -0.000406639 11 6 0.001092985 -0.000721738 -0.000238511 12 1 0.000132965 -0.000160338 -0.000019109 13 1 0.000017854 -0.000006422 -0.000002190 14 1 0.000044252 -0.000075334 -0.000000261 15 6 0.001748445 -0.000375149 0.000963473 16 1 0.000267992 -0.000220220 0.000104860 17 1 0.000172595 0.000230685 0.000112878 18 1 0.000228219 -0.000051330 0.000101083 19 6 -0.000427917 -0.000858665 0.003256704 20 1 -0.000102651 -0.000154790 0.000275879 21 6 -0.000375535 0.000751617 0.001814116 22 1 0.000179365 0.000174664 0.000225360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031351 RMS 0.001482036 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 = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.001805470 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 6.89726 # 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 0.659936 1.453284 0.104346 2 6 0 -2.207057 1.119484 0.186892 3 1 0 0.395843 1.927495 1.064554 4 1 0 -3.208111 1.324045 0.567933 5 6 0 -1.672373 -0.222511 0.576049 6 6 0 1.816655 0.564763 0.260008 7 8 0 -1.249297 -0.664884 1.613927 8 8 0 2.600139 0.523061 1.176931 9 8 0 1.791879 -0.395366 -0.735863 10 8 0 -1.788799 -0.988631 -0.566315 11 6 0 2.783856 -1.448377 -0.635653 12 1 0 3.788010 -1.012315 -0.617701 13 1 0 2.602249 -2.030939 0.273866 14 1 0 2.607842 -2.033933 -1.543162 15 6 0 -1.499653 -2.405831 -0.480004 16 1 0 -2.037617 -2.813616 -1.342944 17 1 0 -0.417125 -2.541331 -0.570735 18 1 0 -1.868363 -2.819521 0.464240 19 6 0 -0.150351 1.536990 -0.959929 20 1 0 0.089720 1.196564 -1.966797 21 6 0 -1.537294 1.934432 -0.640905 22 1 0 -1.933102 2.868533 -1.033398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.887540 0.000000 3 H 1.103005 2.863260 0.000000 4 H 3.897872 1.090480 3.687719 0.000000 5 C 2.910405 1.496088 3.023024 2.179539 0.000000 6 C 1.466867 4.062428 2.126744 5.091130 3.590682 7 O 3.226553 2.477439 3.119090 2.981089 1.204939 8 O 2.404193 4.944192 2.616102 5.894763 4.378504 9 O 2.324813 4.374670 3.253629 5.445747 3.708374 10 O 3.522647 2.277369 3.992015 2.940992 1.380396 11 C 3.671277 5.672716 4.470998 6.711082 4.777965 12 H 4.047885 6.413483 4.793669 7.470610 5.644875 13 H 3.992635 5.749971 4.600285 6.715853 4.651250 14 H 4.320799 6.010023 5.233167 7.039748 5.108087 15 C 4.460724 3.656914 4.975568 4.234262 2.431454 16 H 5.251464 4.223552 5.847727 4.705502 3.244960 17 H 4.191986 4.144807 4.827576 4.901765 2.875359 18 H 4.977819 3.963256 5.293502 4.356009 2.606794 19 C 1.340243 2.391558 2.132921 3.424852 2.787763 20 H 2.163488 3.149524 3.133219 4.161346 3.403647 21 C 2.369540 1.340884 2.577917 2.150696 2.480247 22 H 3.165634 2.150194 3.272758 2.564246 3.494690 6 7 8 9 10 6 C 0.000000 7 O 3.570041 0.000000 8 O 1.206787 4.052202 0.000000 9 O 1.383554 3.852649 2.270589 0.000000 10 O 4.011875 2.269214 4.958518 3.633451 0.000000 11 C 2.406329 4.684100 2.684358 1.450135 4.596232 12 H 2.672787 5.520447 2.643694 2.092636 5.577096 13 H 2.712015 4.300730 2.708957 2.085990 4.590601 14 H 3.260464 5.169045 3.733254 2.000607 4.623563 15 C 4.513308 2.734616 5.303974 3.865439 1.448969 16 H 5.370132 3.739196 6.244355 4.569630 1.998908 17 H 3.915064 2.997718 4.642060 3.084174 2.071807 18 H 5.007439 2.519421 5.625682 4.551280 2.102506 19 C 2.510494 3.560992 3.627591 2.748902 3.036150 20 H 2.887929 4.252004 4.079073 2.635675 3.203944 21 C 3.733177 3.453064 4.734433 4.064526 2.934811 22 H 4.587040 4.467769 5.562111 4.961557 3.888021 11 12 13 14 15 11 C 0.000000 12 H 1.094896 0.000000 13 H 1.095255 1.799588 0.000000 14 H 1.094272 1.814657 1.817039 0.000000 15 C 4.391970 5.469939 4.187418 4.259123 0.000000 16 H 5.060706 6.140732 4.975441 4.714688 1.095609 17 H 3.383052 4.474735 3.176550 3.217684 1.094742 18 H 4.973223 6.035822 4.543620 4.968222 1.094844 19 C 4.198469 4.703909 4.672171 4.549646 4.194852 20 H 4.003252 4.514039 4.663706 4.117829 4.208789 21 C 5.487783 6.086273 5.804894 5.808971 4.343407 22 H 6.406529 6.925670 6.803175 6.701806 5.321000 16 17 18 19 20 16 H 0.000000 17 H 1.815610 0.000000 18 H 1.815102 1.804067 0.000000 19 C 4.757757 4.105526 4.894794 0.000000 20 H 4.582172 4.022156 5.086547 1.089636 0.000000 21 C 4.825675 4.614342 4.891934 1.477616 2.224773 22 H 5.691535 5.637276 5.882268 2.226344 2.785413 21 22 21 C 0.000000 22 H 1.087778 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2401178 0.7331250 0.5868644 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.7754218446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000195 -0.000127 0.000164 Rot= 1.000000 0.000007 0.000020 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206372162313 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.77D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=4.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=7.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=1.75D-08 NDo= 69 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 0.000704397 -0.001142205 0.002182283 2 6 -0.003619764 -0.000106998 -0.002061302 3 1 0.000143491 -0.000152479 0.000227835 4 1 -0.000388263 -0.000050592 -0.000425037 5 6 -0.003427021 0.000247490 -0.001222498 6 6 0.001991287 -0.000145375 -0.000243303 7 8 -0.003023961 0.003308905 -0.001017858 8 8 0.004896244 0.000374005 -0.002213000 9 8 0.002826738 0.000532900 -0.001106431 10 8 -0.003204557 -0.001615539 -0.000356079 11 6 0.001076925 -0.000620937 -0.000275286 12 1 0.000127001 -0.000141112 -0.000021037 13 1 0.000024477 -0.000005219 -0.000008297 14 1 0.000048354 -0.000063677 -0.000006494 15 6 0.001706175 -0.000330852 0.000975192 16 1 0.000264870 -0.000213365 0.000106787 17 1 0.000166060 0.000233421 0.000112626 18 1 0.000224982 -0.000047327 0.000101984 19 6 -0.000331236 -0.000776622 0.003099475 20 1 -0.000080959 -0.000128158 0.000259558 21 6 -0.000298219 0.000683620 0.001681994 22 1 0.000172980 0.000160116 0.000208888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896244 RMS 0.001425747 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 = 0.000000004 at pt 72 Maximum DWI gradient std dev = 0.001860501 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 7.07412 # 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 0.661580 1.450469 0.109646 2 6 0 -2.215639 1.119189 0.181985 3 1 0 0.399737 1.922897 1.071234 4 1 0 -3.219415 1.322768 0.555969 5 6 0 -1.680635 -0.221916 0.573091 6 6 0 1.821420 0.564409 0.259426 7 8 0 -1.254885 -0.659027 1.612126 8 8 0 2.609041 0.523789 1.172907 9 8 0 1.796900 -0.394422 -0.737820 10 8 0 -1.794699 -0.991552 -0.566931 11 6 0 2.786479 -1.449783 -0.636377 12 1 0 3.791683 -1.016148 -0.618351 13 1 0 2.603057 -2.031109 0.273559 14 1 0 2.609312 -2.035639 -1.543459 15 6 0 -1.495535 -2.406599 -0.477589 16 1 0 -2.030098 -2.819896 -1.340012 17 1 0 -0.412000 -2.534573 -0.567462 18 1 0 -1.861876 -2.820925 0.467289 19 6 0 -0.151042 1.535180 -0.952518 20 1 0 0.087656 1.193173 -1.959479 21 6 0 -1.537874 1.936078 -0.636990 22 1 0 -1.928220 2.873307 -1.027668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.897131 0.000000 3 H 1.102906 2.876961 0.000000 4 H 3.908661 1.090355 3.704580 0.000000 5 C 2.915068 1.495913 3.029244 2.180409 0.000000 6 C 1.467231 4.075736 2.127370 5.106178 3.602926 7 O 3.221840 2.475965 3.113948 2.983681 1.204957 8 O 2.404551 4.961246 2.617033 5.915224 4.395131 9 O 2.326108 4.386061 3.254952 5.457660 3.720416 10 O 3.529097 2.278879 3.999144 2.940544 1.380218 11 C 3.671949 5.682474 4.470732 6.721569 4.788066 12 H 4.051139 6.425583 4.795621 7.483652 5.656554 13 H 3.989685 5.757829 4.596202 6.725283 4.659712 14 H 4.321963 6.017495 5.233436 7.047024 5.115957 15 C 4.458134 3.658519 4.973474 4.236529 2.431261 16 H 5.251919 4.226972 5.849128 4.708597 3.245242 17 H 4.182297 4.143038 4.818017 4.901302 2.873793 18 H 4.973986 3.966238 5.289943 4.361303 2.607468 19 C 1.340046 2.392218 2.132899 3.425721 2.784695 20 H 2.162607 3.145871 3.132908 4.157041 3.397534 21 C 2.372947 1.340668 2.583126 2.151018 2.478228 22 H 3.166230 2.150070 3.275371 2.565008 3.493441 6 7 8 9 10 6 C 0.000000 7 O 3.576345 0.000000 8 O 1.206832 4.064713 0.000000 9 O 1.383640 3.860784 2.270147 0.000000 10 O 4.022461 2.269419 4.971541 3.644907 0.000000 11 C 2.406402 4.691874 2.683278 1.450291 4.604562 12 H 2.674058 5.529051 2.641714 2.092839 5.586673 13 H 2.710695 4.307910 2.708573 2.086030 4.596451 14 H 3.260586 5.175403 3.732201 2.000665 4.630230 15 C 4.513564 2.734744 5.306491 3.867389 1.449082 16 H 5.370839 3.739710 6.246328 4.570719 1.998977 17 H 3.908401 2.996454 4.637796 3.080342 2.071901 18 H 5.007031 2.520494 5.627975 4.552674 2.102553 19 C 2.510342 3.551114 3.627452 2.750262 3.038858 20 H 2.885277 4.241393 4.076432 2.633330 3.202416 21 C 3.737632 3.445747 4.739957 4.069658 2.939708 22 H 4.587747 4.460860 5.563228 4.963727 3.894514 11 12 13 14 15 11 C 0.000000 12 H 1.094897 0.000000 13 H 1.095247 1.799578 0.000000 14 H 1.094264 1.814715 1.817034 0.000000 15 C 4.390484 5.468806 4.183739 4.257165 0.000000 16 H 5.056850 6.137381 4.969097 4.709626 1.095603 17 H 3.378133 4.469805 3.170388 3.214005 1.094762 18 H 4.970444 6.033122 4.538389 4.965007 1.094836 19 C 4.199879 4.708081 4.669770 4.551870 4.191759 20 H 4.002432 4.516585 4.659367 4.117894 4.202481 21 C 5.492184 6.092632 5.806461 5.813379 4.345807 22 H 6.408635 6.929119 6.802864 6.704699 5.326088 16 17 18 19 20 16 H 0.000000 17 H 1.815623 0.000000 18 H 1.815113 1.804120 0.000000 19 C 4.758959 4.096250 4.890650 0.000000 20 H 4.579667 4.010419 5.079651 1.089915 0.000000 21 C 4.832786 4.610765 4.894230 1.477694 2.223338 22 H 5.702675 5.635236 5.887578 2.225891 2.784758 21 22 21 C 0.000000 22 H 1.087841 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2418185 0.7308600 0.5850161 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6237284695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000209 -0.000115 0.000163 Rot= 1.000000 0.000005 0.000020 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206934691469 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.78D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=3.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=4.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.65D-07 Max=7.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=1.70D-08 NDo= 69 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 0.000645610 -0.001158113 0.002142558 2 6 -0.003360425 -0.000072541 -0.001988771 3 1 0.000125901 -0.000164095 0.000225863 4 1 -0.000359090 -0.000039065 -0.000406587 5 6 -0.003303631 0.000222731 -0.001170753 6 6 0.001904591 -0.000140094 -0.000212122 7 8 -0.003057863 0.003070620 -0.000966041 8 8 0.004762231 0.000418651 -0.002180395 9 8 0.002634717 0.000492054 -0.001019664 10 8 -0.003198702 -0.001585287 -0.000308313 11 6 0.001063434 -0.000527192 -0.000314449 12 1 0.000121465 -0.000122783 -0.000023413 13 1 0.000031295 -0.000004824 -0.000014662 14 1 0.000052215 -0.000052385 -0.000013026 15 6 0.001658951 -0.000288174 0.000982874 16 1 0.000260913 -0.000206083 0.000108311 17 1 0.000158991 0.000235044 0.000111929 18 1 0.000221025 -0.000043267 0.000102498 19 6 -0.000241279 -0.000699360 0.002947518 20 1 -0.000061103 -0.000103422 0.000243831 21 6 -0.000226202 0.000620801 0.001559193 22 1 0.000166955 0.000146786 0.000193620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004762231 RMS 0.001372279 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.001924235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 7.25098 # 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 0.663147 1.447504 0.115054 2 6 0 -2.223931 1.118964 0.177056 3 1 0 0.403276 1.917783 1.078120 4 1 0 -3.230315 1.321764 0.544050 5 6 0 -1.688921 -0.221359 0.570146 6 6 0 1.826162 0.564053 0.258898 7 8 0 -1.260757 -0.653374 1.610350 8 8 0 2.618049 0.524632 1.168788 9 8 0 1.801764 -0.393522 -0.739688 10 8 0 -1.800815 -0.994530 -0.567484 11 6 0 2.789176 -1.451015 -0.637233 12 1 0 3.795335 -1.019596 -0.619104 13 1 0 2.604109 -2.031279 0.273038 14 1 0 2.610954 -2.037075 -1.543967 15 6 0 -1.491376 -2.407292 -0.475060 16 1 0 -2.022417 -2.826216 -1.336934 17 1 0 -0.406862 -2.527514 -0.564085 18 1 0 -1.855258 -2.822268 0.470476 19 6 0 -0.151540 1.533488 -0.945188 20 1 0 0.086081 1.190373 -1.952318 21 6 0 -1.538302 1.937637 -0.633217 22 1 0 -1.923311 2.877873 -1.022146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.906373 0.000000 3 H 1.102810 2.890025 0.000000 4 H 3.919042 1.090239 3.720678 0.000000 5 C 2.919664 1.495735 3.035004 2.181239 0.000000 6 C 1.467577 4.088750 2.127984 5.120878 3.615184 7 O 3.217298 2.474514 3.108556 2.986189 1.204983 8 O 2.404931 4.978106 2.618074 5.935409 4.411901 9 O 2.327319 4.397074 3.256121 5.469187 3.732317 10 O 3.535604 2.280400 4.005945 2.940102 1.380043 11 C 3.672513 5.692021 4.470319 6.731865 4.798247 12 H 4.054155 6.437303 4.797377 7.496309 5.668206 13 H 3.986757 5.765693 4.592049 6.734749 4.668425 14 H 4.323031 6.024834 5.233554 7.054222 5.123986 15 C 4.455295 3.660105 4.970749 4.238910 2.431005 16 H 5.252162 4.230510 5.849956 4.711991 3.245528 17 H 4.172160 4.140994 4.807683 4.900693 2.872021 18 H 4.969873 3.969298 5.285668 4.366829 2.608128 19 C 1.339859 2.392920 2.132904 3.426589 2.781954 20 H 2.161747 3.142529 3.132617 4.153023 3.392116 21 C 2.376239 1.340468 2.588202 2.151317 2.476294 22 H 3.166851 2.149935 3.278093 2.565678 3.492216 6 7 8 9 10 6 C 0.000000 7 O 3.582962 0.000000 8 O 1.206872 4.077721 0.000000 9 O 1.383733 3.869010 2.269716 0.000000 10 O 4.033243 2.269584 4.984863 3.656425 0.000000 11 C 2.406438 4.699980 2.682197 1.450439 4.613162 12 H 2.675158 5.537928 2.639545 2.093044 5.596444 13 H 2.709455 4.315578 2.708366 2.086054 4.602682 14 H 3.260688 5.182131 3.731144 2.000730 4.637254 15 C 4.513717 2.734657 5.309029 3.869117 1.449203 16 H 5.371420 3.740033 6.248260 4.571549 1.999058 17 H 3.901471 2.994946 4.633415 3.076165 2.071993 18 H 5.006474 2.521278 5.630263 4.553802 2.102606 19 C 2.510166 3.541681 3.627301 2.751544 3.041980 20 H 2.882644 4.231546 4.073743 2.631114 3.201866 21 C 3.741954 3.438599 4.745425 4.074515 2.944629 22 H 4.588397 4.454068 5.564341 4.965682 3.900927 11 12 13 14 15 11 C 0.000000 12 H 1.094900 0.000000 13 H 1.095239 1.799567 0.000000 14 H 1.094256 1.814771 1.817026 0.000000 15 C 4.389065 5.467702 4.180195 4.255436 0.000000 16 H 5.052939 6.133954 4.962728 4.704651 1.095595 17 H 3.373257 4.464897 3.164328 3.210594 1.094783 18 H 4.967708 6.030424 4.533277 4.962012 1.094831 19 C 4.201180 4.711941 4.667466 4.553991 4.188786 20 H 4.001638 4.518848 4.655289 4.118029 4.196886 21 C 5.496367 6.098615 5.808025 5.817571 4.348060 22 H 6.410536 6.932216 6.802559 6.707353 5.330933 16 17 18 19 20 16 H 0.000000 17 H 1.815637 0.000000 18 H 1.815127 1.804175 0.000000 19 C 4.760321 4.086828 4.886652 0.000000 20 H 4.577931 3.999108 5.073462 1.090185 0.000000 21 C 4.839822 4.606789 4.896457 1.477758 2.221948 22 H 5.713628 5.632730 5.892721 2.225414 2.783979 21 22 21 C 0.000000 22 H 1.087907 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2435240 0.7285896 0.5831751 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4725213088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000222 -0.000104 0.000161 Rot= 1.000000 0.000003 0.000019 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207475334123 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.78D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=3.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.30D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.15D-06 Max=4.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.63D-07 Max=7.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=1.71D-08 NDo= 69 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 0.000593048 -0.001170032 0.002099450 2 6 -0.003119616 -0.000043048 -0.001920962 3 1 0.000109700 -0.000174499 0.000223296 4 1 -0.000332242 -0.000028984 -0.000389695 5 6 -0.003184562 0.000199607 -0.001119959 6 6 0.001823205 -0.000134616 -0.000181795 7 8 -0.003083034 0.002846492 -0.000913391 8 8 0.004629566 0.000462875 -0.002144392 9 8 0.002449954 0.000448710 -0.000930630 10 8 -0.003180506 -0.001554403 -0.000263663 11 6 0.001052331 -0.000440249 -0.000355282 12 1 0.000116336 -0.000105356 -0.000026150 13 1 0.000038239 -0.000005122 -0.000021193 14 1 0.000055856 -0.000041497 -0.000019749 15 6 0.001607108 -0.000247601 0.000986653 16 1 0.000256143 -0.000198471 0.000109436 17 1 0.000151466 0.000235544 0.000110809 18 1 0.000216382 -0.000039193 0.000102643 19 6 -0.000158055 -0.000626972 0.002801363 20 1 -0.000042973 -0.000080550 0.000228806 21 6 -0.000159569 0.000562805 0.001444966 22 1 0.000161223 0.000134558 0.000179439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629566 RMS 0.001321466 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.001995108 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 7.42784 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664642 1.444395 0.120558 2 6 0 -2.231938 1.118804 0.172104 3 1 0 0.406462 1.912159 1.085196 4 1 0 -3.240824 1.321018 0.532163 5 6 0 -1.697225 -0.220841 0.567220 6 6 0 1.830881 0.563697 0.258425 7 8 0 -1.266904 -0.647928 1.608606 8 8 0 2.627155 0.525596 1.164582 9 8 0 1.806461 -0.392674 -0.741452 10 8 0 -1.807127 -0.997563 -0.567973 11 6 0 2.791955 -1.452074 -0.638232 12 1 0 3.798968 -1.022647 -0.619978 13 1 0 2.605423 -2.031470 0.272282 14 1 0 2.612774 -2.038228 -1.544706 15 6 0 -1.487196 -2.407909 -0.472425 16 1 0 -2.014602 -2.832553 -1.333715 17 1 0 -0.401739 -2.520178 -0.560614 18 1 0 -1.848536 -2.823542 0.473794 19 6 0 -0.151846 1.531913 -0.937947 20 1 0 0.084988 1.188159 -1.945326 21 6 0 -1.538577 1.939110 -0.629585 22 1 0 -1.918378 2.882238 -1.016829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915278 0.000000 3 H 1.102717 2.902466 0.000000 4 H 3.929034 1.090130 3.736040 0.000000 5 C 2.924198 1.495554 3.040310 2.182030 0.000000 6 C 1.467907 4.101475 2.128584 5.135237 3.627449 7 O 3.212939 2.473089 3.102928 2.988618 1.205016 8 O 2.405334 4.994767 2.619224 5.955319 4.428800 9 O 2.328441 4.407700 3.257130 5.480322 3.744058 10 O 3.542157 2.281926 4.012409 2.939660 1.379869 11 C 3.672976 5.701364 4.469770 6.741979 4.808512 12 H 4.056931 6.448646 4.798937 7.508586 5.679830 13 H 3.983879 5.773589 4.587861 6.744281 4.677409 14 H 4.324002 6.032042 5.233522 7.061341 5.132175 15 C 4.452223 3.661661 4.967405 4.241380 2.430688 16 H 5.252195 4.234141 5.850212 4.715641 3.245817 17 H 4.161611 4.138682 4.796612 4.899934 2.870060 18 H 4.965494 3.972418 5.280690 4.372556 2.608769 19 C 1.339681 2.393670 2.132932 3.427461 2.779545 20 H 2.160910 3.139501 3.132345 4.149293 3.387396 21 C 2.379419 1.340283 2.593141 2.151591 2.474450 22 H 3.167497 2.149786 3.280921 2.566252 3.491020 6 7 8 9 10 6 C 0.000000 7 O 3.589888 0.000000 8 O 1.206907 4.091212 0.000000 9 O 1.383834 3.877307 2.269300 0.000000 10 O 4.044202 2.269710 4.998461 3.667970 0.000000 11 C 2.406447 4.708425 2.681134 1.450579 4.622020 12 H 2.676088 5.547078 2.637207 2.093252 5.606393 13 H 2.708321 4.323757 2.708368 2.086061 4.609295 14 H 3.260775 5.189241 3.730100 2.000801 4.644622 15 C 4.513781 2.734365 5.311603 3.870623 1.449332 16 H 5.371887 3.740173 6.250165 4.572124 1.999149 17 H 3.894316 2.993217 4.628957 3.071665 2.072083 18 H 5.005784 2.521783 5.632559 4.554662 2.102663 19 C 2.509971 3.532704 3.627140 2.752747 3.045503 20 H 2.880037 4.222471 4.071011 2.629033 3.202277 21 C 3.746141 3.431629 4.750829 4.079095 2.949570 22 H 4.588992 4.447404 5.565446 4.967425 3.907263 11 12 13 14 15 11 C 0.000000 12 H 1.094905 0.000000 13 H 1.095230 1.799556 0.000000 14 H 1.094247 1.814823 1.817016 0.000000 15 C 4.387738 5.466649 4.176820 4.253963 0.000000 16 H 5.049001 6.130480 4.956370 4.699796 1.095582 17 H 3.368464 4.460052 3.158414 3.207491 1.094805 18 H 4.965045 6.027757 4.528326 4.959268 1.094828 19 C 4.202377 4.715487 4.665286 4.556006 4.185937 20 H 4.000874 4.520825 4.651493 4.118224 4.192004 21 C 5.500337 6.104219 5.809614 5.821544 4.350163 22 H 6.412241 6.934960 6.802288 6.709768 5.335536 16 17 18 19 20 16 H 0.000000 17 H 1.815652 0.000000 18 H 1.815144 1.804231 0.000000 19 C 4.761834 4.077287 4.882802 0.000000 20 H 4.576950 3.988244 5.067977 1.090445 0.000000 21 C 4.846769 4.602435 4.898609 1.477809 2.220600 22 H 5.724379 5.629780 5.897691 2.224912 2.783072 21 22 21 C 0.000000 22 H 1.087978 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2452314 0.7263143 0.5813423 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3217006597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000234 -0.000092 0.000157 Rot= 1.000000 0.000002 0.000019 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207995305969 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.79D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=3.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.26D-05 Max=9.99D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.60D-07 Max=7.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.71D-08 NDo= 69 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 0.000545666 -0.001178588 0.002053917 2 6 -0.002895838 -0.000017895 -0.001857169 3 1 0.000094806 -0.000183765 0.000220204 4 1 -0.000307472 -0.000020183 -0.000374104 5 6 -0.003069355 0.000178138 -0.001070461 6 6 0.001746427 -0.000129243 -0.000152334 7 8 -0.003100175 0.002636691 -0.000860296 8 8 0.004498477 0.000506611 -0.002105877 9 8 0.002272755 0.000403427 -0.000840393 10 8 -0.003150521 -0.001522838 -0.000222351 11 6 0.001043410 -0.000359780 -0.000397074 12 1 0.000111591 -0.000088826 -0.000029164 13 1 0.000045244 -0.000005994 -0.000027805 14 1 0.000059291 -0.000031043 -0.000026563 15 6 0.001550999 -0.000209491 0.000986727 16 1 0.000250584 -0.000190613 0.000110172 17 1 0.000143567 0.000234927 0.000109292 18 1 0.000211088 -0.000035142 0.000102444 19 6 -0.000081500 -0.000559524 0.002661371 20 1 -0.000026466 -0.000059499 0.000214565 21 6 -0.000098314 0.000509301 0.001338657 22 1 0.000155733 0.000123328 0.000166243 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498477 RMS 0.001273146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.002071366 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 7.60470 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666071 1.441145 0.126148 2 6 0 -2.239663 1.118702 0.167128 3 1 0 0.409303 1.906035 1.092448 4 1 0 -3.250954 1.320510 0.520299 5 6 0 -1.705539 -0.220361 0.564316 6 6 0 1.835577 0.563341 0.258011 7 8 0 -1.273320 -0.642688 1.606903 8 8 0 2.636349 0.526687 1.160295 9 8 0 1.810984 -0.391889 -0.743098 10 8 0 -1.813613 -1.000646 -0.568400 11 6 0 2.794819 -1.452961 -0.639386 12 1 0 3.802586 -1.025292 -0.620989 13 1 0 2.607021 -2.031701 0.271274 14 1 0 2.614774 -2.039089 -1.545696 15 6 0 -1.483013 -2.408450 -0.469691 16 1 0 -2.006685 -2.838888 -1.330364 17 1 0 -0.396656 -2.512596 -0.557064 18 1 0 -1.841735 -2.824739 0.477234 19 6 0 -0.151961 1.530457 -0.930799 20 1 0 0.084367 1.186522 -1.938508 21 6 0 -1.538702 1.940499 -0.626094 22 1 0 -1.913422 2.886406 -1.011715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.923858 0.000000 3 H 1.102628 2.914298 0.000000 4 H 3.938654 1.090030 3.750690 0.000000 5 C 2.928674 1.495372 3.045167 2.182780 0.000000 6 C 1.468220 4.113911 2.129171 5.149262 3.639714 7 O 3.208775 2.471693 3.097074 2.990968 1.205056 8 O 2.405761 5.011223 2.620484 5.974955 4.445815 9 O 2.329470 4.417935 3.257974 5.491057 3.755622 10 O 3.548742 2.283453 4.018527 2.939214 1.379699 11 C 3.673345 5.710511 4.469093 6.751918 4.818862 12 H 4.059465 6.459614 4.800304 7.520489 5.691424 13 H 3.981081 5.781543 4.583673 6.753903 4.686684 14 H 4.324874 6.039120 5.233346 7.068381 5.140528 15 C 4.448929 3.663176 4.963458 4.243918 2.430313 16 H 5.252023 4.237840 5.849898 4.719508 3.246103 17 H 4.150691 4.136116 4.784846 4.899023 2.867927 18 H 4.960859 3.975581 5.275024 4.378452 2.609390 19 C 1.339511 2.394470 2.132981 3.428341 2.777470 20 H 2.160097 3.136785 3.132088 4.145847 3.383373 21 C 2.382487 1.340111 2.597941 2.151840 2.472696 22 H 3.168170 2.149624 3.283852 2.566728 3.489856 6 7 8 9 10 6 C 0.000000 7 O 3.597118 0.000000 8 O 1.206937 4.105169 0.000000 9 O 1.383939 3.885658 2.268901 0.000000 10 O 4.055316 2.269800 5.012314 3.679512 0.000000 11 C 2.406438 4.717215 2.680107 1.450711 4.631120 12 H 2.676849 5.556502 2.634714 2.093463 5.616499 13 H 2.707313 4.332472 2.708610 2.086050 4.616289 14 H 3.260851 5.196739 3.729083 2.000877 4.652320 15 C 4.513771 2.733886 5.314229 3.871910 1.449466 16 H 5.372250 3.740142 6.252059 4.572448 1.999250 17 H 3.886978 2.991296 4.624466 3.066868 2.072169 18 H 5.004974 2.522023 5.634880 4.555253 2.102726 19 C 2.509758 3.524193 3.626969 2.753870 3.049409 20 H 2.877462 4.214174 4.068240 2.627089 3.203626 21 C 3.750194 3.424844 4.756164 4.083396 2.954528 22 H 4.589535 4.440878 5.566536 4.968962 3.913523 11 12 13 14 15 11 C 0.000000 12 H 1.094912 0.000000 13 H 1.095221 1.799546 0.000000 14 H 1.094239 1.814873 1.817002 0.000000 15 C 4.386525 5.465672 4.173649 4.252772 0.000000 16 H 5.045066 6.126987 4.950058 4.695096 1.095567 17 H 3.363795 4.455311 3.152694 3.204733 1.094829 18 H 4.962484 6.025152 4.523578 4.956810 1.094826 19 C 4.203477 4.718716 4.663253 4.557913 4.183217 20 H 4.000143 4.522514 4.647997 4.118474 4.187830 21 C 5.504103 6.109443 5.811253 5.825302 4.352116 22 H 6.413757 6.937348 6.802077 6.711944 5.339901 16 17 18 19 20 16 H 0.000000 17 H 1.815668 0.000000 18 H 1.815163 1.804289 0.000000 19 C 4.763489 4.067656 4.879100 0.000000 20 H 4.576709 3.977844 5.063189 1.090696 0.000000 21 C 4.853612 4.597726 4.900679 1.477846 2.219293 22 H 5.734914 5.626412 5.902482 2.224386 2.782034 21 22 21 C 0.000000 22 H 1.088053 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469379 0.7240345 0.5795183 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.1711838575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000246 -0.000081 0.000152 Rot= 1.000000 0.000000 0.000019 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208495732211 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.80D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.22D-05 Max=9.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.12D-06 Max=3.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.58D-07 Max=7.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.72D-08 NDo= 69 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 0.000502561 -0.001184346 0.002006732 2 6 -0.002687780 0.000003444 -0.001796795 3 1 0.000081127 -0.000191980 0.000216655 4 1 -0.000284577 -0.000012525 -0.000359618 5 6 -0.002957647 0.000158351 -0.001022494 6 6 0.001673704 -0.000124199 -0.000123794 7 8 -0.003109919 0.002441127 -0.000807116 8 8 0.004369149 0.000549708 -0.002065631 9 8 0.002103345 0.000356729 -0.000749901 10 8 -0.003109351 -0.001490474 -0.000184508 11 6 0.001036447 -0.000285416 -0.000439146 12 1 0.000107202 -0.000073178 -0.000032369 13 1 0.000052249 -0.000007325 -0.000034419 14 1 0.000062537 -0.000021046 -0.000033370 15 6 0.001490990 -0.000174102 0.000983338 16 1 0.000244267 -0.000182587 0.000110535 17 1 0.000135375 0.000233212 0.000107410 18 1 0.000205184 -0.000031142 0.000101929 19 6 -0.000011485 -0.000497020 0.002527783 20 1 -0.000011484 -0.000040203 0.000201156 21 6 -0.000042344 0.000459961 0.001239674 22 1 0.000150451 0.000113009 0.000153949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369149 RMS 0.001227163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002151156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 7.78156 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667436 1.437758 0.131815 2 6 0 -2.247111 1.118655 0.162128 3 1 0 0.411802 1.899419 1.099864 4 1 0 -3.260716 1.320225 0.508451 5 6 0 -1.713857 -0.219919 0.561438 6 6 0 1.840248 0.562985 0.257659 7 8 0 -1.279997 -0.637650 1.605247 8 8 0 2.645622 0.527912 1.155933 9 8 0 1.815326 -0.391176 -0.744613 10 8 0 -1.820248 -1.003775 -0.568765 11 6 0 2.797777 -1.453678 -0.640704 12 1 0 3.806191 -1.027524 -0.622148 13 1 0 2.608919 -2.031988 0.269998 14 1 0 2.616958 -2.039647 -1.546953 15 6 0 -1.478847 -2.408915 -0.466866 16 1 0 -1.998697 -2.845202 -1.326886 17 1 0 -0.391641 -2.504800 -0.553446 18 1 0 -1.834885 -2.825852 0.480787 19 6 0 -0.151889 1.529115 -0.923751 20 1 0 0.084206 1.185452 -1.931868 21 6 0 -1.538679 1.941805 -0.622740 22 1 0 -1.908446 2.890384 -1.006802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932121 0.000000 3 H 1.102542 2.925536 0.000000 4 H 3.947917 1.089938 3.764655 0.000000 5 C 2.933091 1.495188 3.049577 2.183489 0.000000 6 C 1.468520 4.126063 2.129747 5.162959 3.651969 7 O 3.204811 2.470326 3.091005 2.993240 1.205102 8 O 2.406212 5.027471 2.621856 5.994316 4.462929 9 O 2.330403 4.427772 3.258650 5.501388 3.766992 10 O 3.555343 2.284978 4.024289 2.938762 1.379533 11 C 3.673627 5.719470 4.468301 6.761689 4.829301 12 H 4.061755 6.470212 4.801479 7.532022 5.702985 13 H 3.978390 5.789578 4.579516 6.763639 4.696267 14 H 4.325649 6.046073 5.233029 7.075343 5.149047 15 C 4.445429 3.664644 4.958925 4.246503 2.429886 16 H 5.251649 4.241584 5.849021 4.723551 3.246385 17 H 4.139443 4.133309 4.772431 4.897962 2.865642 18 H 4.955983 3.978770 5.268686 4.384486 2.609989 19 C 1.339350 2.395321 2.133047 3.429233 2.775725 20 H 2.159307 3.134377 3.131848 4.142684 3.380041 21 C 2.385448 1.339952 2.602602 2.152061 2.471036 22 H 3.168871 2.149446 3.286884 2.567105 3.488729 6 7 8 9 10 6 C 0.000000 7 O 3.604642 0.000000 8 O 1.206961 4.119575 0.000000 9 O 1.384049 3.894048 2.268522 0.000000 10 O 4.066564 2.269857 5.026395 3.691015 0.000000 11 C 2.406418 4.726356 2.679133 1.450833 4.640446 12 H 2.677445 5.566201 2.632085 2.093676 5.626742 13 H 2.706454 4.341743 2.709117 2.086022 4.623664 14 H 3.260920 5.204634 3.728106 2.000955 4.660330 15 C 4.513703 2.733235 5.316924 3.872982 1.449606 16 H 5.372524 3.739950 6.253958 4.572533 1.999361 17 H 3.879500 2.989211 4.619987 3.061805 2.072252 18 H 5.004059 2.522011 5.637243 4.555578 2.102794 19 C 2.509531 3.516152 3.626784 2.754913 3.053681 20 H 2.874922 4.206654 4.065431 2.625282 3.205886 21 C 3.754117 3.418250 4.761423 4.087420 2.959499 22 H 4.590028 4.434499 5.567606 4.970298 3.919711 11 12 13 14 15 11 C 0.000000 12 H 1.094920 0.000000 13 H 1.095211 1.799537 0.000000 14 H 1.094231 1.814919 1.816984 0.000000 15 C 4.385454 5.464794 4.170716 4.251889 0.000000 16 H 5.041165 6.123507 4.943833 4.690588 1.095548 17 H 3.359294 4.450714 3.147216 3.202356 1.094855 18 H 4.960057 6.022640 4.519076 4.954670 1.094827 19 C 4.204486 4.721628 4.661390 4.559711 4.180627 20 H 3.999447 4.523914 4.644815 4.118769 4.184356 21 C 5.507675 6.114291 5.812967 5.828847 4.353923 22 H 6.415095 6.939383 6.801952 6.713885 5.344030 16 17 18 19 20 16 H 0.000000 17 H 1.815686 0.000000 18 H 1.815184 1.804347 0.000000 19 C 4.765277 4.057965 4.875546 0.000000 20 H 4.577188 3.967925 5.059089 1.090939 0.000000 21 C 4.860337 4.592689 4.902660 1.477872 2.218027 22 H 5.745219 5.622654 5.907089 2.223835 2.780864 21 22 21 C 0.000000 22 H 1.088133 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2486413 0.7217508 0.5777040 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0209068232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000256 -0.000070 0.000146 Rot= 1.000000 -0.000003 0.000018 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208977654078 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.80D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.58D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.19D-05 Max=9.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=7.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.98D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.73D-08 NDo= 69 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 0.000462990 -0.001187826 0.001958545 2 6 -0.002494298 0.000021443 -0.001739370 3 1 0.000068581 -0.000199226 0.000212704 4 1 -0.000263382 -0.000005882 -0.000346063 5 6 -0.002849143 0.000140224 -0.000976183 6 6 0.001604530 -0.000119655 -0.000096219 7 8 -0.003112834 0.002259514 -0.000754172 8 8 0.004241734 0.000591983 -0.002024364 9 8 0.001941905 0.000309107 -0.000660010 10 8 -0.003057673 -0.001457135 -0.000150204 11 6 0.001031219 -0.000216761 -0.000480861 12 1 0.000103142 -0.000058396 -0.000035688 13 1 0.000059198 -0.000009003 -0.000040960 14 1 0.000065606 -0.000011523 -0.000040078 15 6 0.001427470 -0.000141601 0.000976760 16 1 0.000237229 -0.000174467 0.000110543 17 1 0.000126970 0.000230432 0.000105199 18 1 0.000198709 -0.000027217 0.000101129 19 6 0.000052163 -0.000439427 0.002400700 20 1 0.000002070 -0.000022596 0.000188613 21 6 0.000008468 0.000414493 0.001147504 22 1 0.000145348 0.000103519 0.000142476 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241734 RMS 0.001183366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.002232837 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 7.95842 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668739 1.434235 0.137551 2 6 0 -2.254286 1.118657 0.157104 3 1 0 0.413967 1.892322 1.107429 4 1 0 -3.270119 1.320147 0.496615 5 6 0 -1.722170 -0.219512 0.558589 6 6 0 1.844892 0.562628 0.257371 7 8 0 -1.286925 -0.632811 1.603644 8 8 0 2.654967 0.529276 1.151501 9 8 0 1.819481 -0.390543 -0.745986 10 8 0 -1.827008 -1.006945 -0.569072 11 6 0 2.800833 -1.454225 -0.642195 12 1 0 3.809787 -1.029334 -0.623470 13 1 0 2.611134 -2.032346 0.268440 14 1 0 2.619330 -2.039897 -1.548490 15 6 0 -1.474717 -2.409306 -0.463957 16 1 0 -1.990673 -2.851475 -1.323291 17 1 0 -0.386717 -2.496825 -0.549775 18 1 0 -1.828015 -2.826875 0.484446 19 6 0 -0.151636 1.527888 -0.916804 20 1 0 0.084494 1.184935 -1.925408 21 6 0 -1.538513 1.943031 -0.619523 22 1 0 -1.903453 2.894177 -1.002089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.940076 0.000000 3 H 1.102459 2.936197 0.000000 4 H 3.956836 1.089855 3.777958 0.000000 5 C 2.937448 1.495003 3.053547 2.184157 0.000000 6 C 1.468806 4.137932 2.130313 5.176332 3.664206 7 O 3.201051 2.468989 3.084730 2.995433 1.205153 8 O 2.406687 5.043507 2.623340 6.013402 4.480129 9 O 2.331236 4.437210 3.259155 5.511312 3.778156 10 O 3.561942 2.286499 4.029687 2.938302 1.379370 11 C 3.673830 5.728248 4.467403 6.771299 4.839830 12 H 4.063804 6.480443 4.802465 7.543191 5.714510 13 H 3.975828 5.797717 4.575419 6.773509 4.706175 14 H 4.326330 6.052904 5.232578 7.082229 5.157733 15 C 4.441736 3.666056 4.953825 4.249117 2.429409 16 H 5.251080 4.245351 5.847589 4.727735 3.246659 17 H 4.127909 4.130278 4.759415 4.896756 2.863225 18 H 4.950876 3.981969 5.261693 4.390627 2.610563 19 C 1.339198 2.396224 2.133129 3.430139 2.774305 20 H 2.158540 3.132274 3.131621 4.139796 3.377388 21 C 2.388304 1.339804 2.607127 2.152257 2.469468 22 H 3.169603 2.149252 3.290018 2.567384 3.487641 6 7 8 9 10 6 C 0.000000 7 O 3.612451 0.000000 8 O 1.206981 4.134415 0.000000 9 O 1.384163 3.902463 2.268163 0.000000 10 O 4.077918 2.269882 5.040679 3.702449 0.000000 11 C 2.406395 4.735851 2.678227 1.450946 4.649981 12 H 2.677878 5.576176 2.629334 2.093891 5.637102 13 H 2.705760 4.351590 2.709913 2.085974 4.631412 14 H 3.260985 5.212933 3.727181 2.001034 4.668637 15 C 4.513592 2.732431 5.319705 3.873846 1.449750 16 H 5.372723 3.739610 6.255881 4.572389 1.999481 17 H 3.871927 2.986995 4.615569 3.056507 2.072330 18 H 5.003053 2.521766 5.639667 4.555646 2.102867 19 C 2.509290 3.508584 3.626586 2.755877 3.058295 20 H 2.872419 4.199905 4.062584 2.623613 3.209022 21 C 3.757910 3.411852 4.766603 4.091172 2.964479 22 H 4.590474 4.428272 5.568653 4.971440 3.925824 11 12 13 14 15 11 C 0.000000 12 H 1.094930 0.000000 13 H 1.095200 1.799529 0.000000 14 H 1.094224 1.814963 1.816964 0.000000 15 C 4.384550 5.464041 4.168055 4.251340 0.000000 16 H 5.037334 6.120072 4.937734 4.686310 1.095527 17 H 3.355001 4.446303 3.142027 3.200396 1.094882 18 H 4.957794 6.020253 4.514863 4.952882 1.094830 19 C 4.205410 4.724224 4.659717 4.561399 4.178171 20 H 3.998787 4.525023 4.641958 4.119102 4.181572 21 C 5.511060 6.118764 5.814780 5.832183 4.355584 22 H 6.416263 6.941066 6.801939 6.715594 5.347928 16 17 18 19 20 16 H 0.000000 17 H 1.815703 0.000000 18 H 1.815207 1.804407 0.000000 19 C 4.767191 4.048245 4.872136 0.000000 20 H 4.578370 3.958505 5.055661 1.091172 0.000000 21 C 4.866932 4.587355 4.904546 1.477887 2.216799 22 H 5.755284 5.618539 5.911507 2.223260 2.779561 21 22 21 C 0.000000 22 H 1.088217 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503397 0.7194640 0.5758999 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.8708244778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000266 -0.000059 0.000140 Rot= 1.000000 -0.000005 0.000017 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209442034907 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.80D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.15D-05 Max=9.82D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.09D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.53D-07 Max=7.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.98D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.73D-08 NDo= 69 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 0.000426322 -0.001189470 0.001909856 2 6 -0.002314365 0.000036509 -0.001684486 3 1 0.000057080 -0.000205584 0.000208408 4 1 -0.000243740 -0.000000149 -0.000333308 5 6 -0.002743612 0.000123755 -0.000931593 6 6 0.001538519 -0.000115726 -0.000069693 7 8 -0.003109450 0.002091391 -0.000701749 8 8 0.004116338 0.000633217 -0.001982676 9 8 0.001788557 0.000261001 -0.000571459 10 8 -0.002996226 -0.001422633 -0.000119453 11 6 0.001027495 -0.000153416 -0.000521640 12 1 0.000099382 -0.000044455 -0.000039047 13 1 0.000066044 -0.000010922 -0.000047367 14 1 0.000068507 -0.000002487 -0.000046604 15 6 0.001360845 -0.000112087 0.000967288 16 1 0.000229511 -0.000166319 0.000110220 17 1 0.000118432 0.000226629 0.000102701 18 1 0.000191710 -0.000023387 0.000100076 19 6 0.000109656 -0.000386657 0.002280150 20 1 0.000014285 -0.000006597 0.000176945 21 6 0.000054305 0.000372600 0.001061668 22 1 0.000140405 0.000094785 0.000131761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116338 RMS 0.001141612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.002314731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 8.13528 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669981 1.430578 0.143350 2 6 0 -2.261194 1.118702 0.152056 3 1 0 0.415804 1.884751 1.115132 4 1 0 -3.279173 1.320262 0.484789 5 6 0 -1.730471 -0.219141 0.555770 6 6 0 1.849508 0.562268 0.257149 7 8 0 -1.294097 -0.628164 1.602101 8 8 0 2.664373 0.530785 1.147004 9 8 0 1.823446 -0.389999 -0.747209 10 8 0 -1.833868 -1.010150 -0.569324 11 6 0 2.803993 -1.454605 -0.643864 12 1 0 3.813377 -1.030717 -0.624964 13 1 0 2.613681 -2.032788 0.266589 14 1 0 2.621893 -2.039833 -1.550319 15 6 0 -1.470643 -2.409626 -0.460973 16 1 0 -1.982649 -2.857690 -1.319586 17 1 0 -0.381912 -2.488710 -0.546062 18 1 0 -1.821156 -2.827801 0.488201 19 6 0 -0.151205 1.526770 -0.909960 20 1 0 0.085218 1.184957 -1.919125 21 6 0 -1.538208 1.944179 -0.616439 22 1 0 -1.898447 2.897789 -0.997574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.947733 0.000000 3 H 1.102379 2.946296 0.000000 4 H 3.965422 1.089780 3.790625 0.000000 5 C 2.941739 1.494816 3.057080 2.184783 0.000000 6 C 1.469080 4.149522 2.130869 5.189388 3.676414 7 O 3.197495 2.467681 3.078254 2.997545 1.205209 8 O 2.407187 5.059326 2.624939 6.032209 4.497399 9 O 2.331968 4.446250 3.259487 5.520827 3.789099 10 O 3.568518 2.288015 4.034708 2.937836 1.379212 11 C 3.673962 5.736856 4.466409 6.780757 4.850449 12 H 4.065614 6.490314 4.803269 7.554001 5.725997 13 H 3.973419 5.805981 4.571411 6.783531 4.716418 14 H 4.326918 6.059617 5.231999 7.089040 5.166585 15 C 4.437865 3.667407 4.948178 4.251742 2.428890 16 H 5.250321 4.249119 5.845612 4.732021 3.246921 17 H 4.116137 4.127044 4.745848 4.895410 2.860697 18 H 4.945551 3.985162 5.254063 4.396846 2.611111 19 C 1.339052 2.397176 2.133224 3.431058 2.773202 20 H 2.157795 3.130468 3.131407 4.137177 3.375399 21 C 2.391059 1.339666 2.611519 2.152426 2.467993 22 H 3.170369 2.149042 3.293255 2.567566 3.486595 6 7 8 9 10 6 C 0.000000 7 O 3.620536 0.000000 8 O 1.206995 4.149671 0.000000 9 O 1.384279 3.910889 2.267828 0.000000 10 O 4.089354 2.269879 5.055140 3.713782 0.000000 11 C 2.406376 4.745704 2.677401 1.451048 4.659705 12 H 2.678154 5.586427 2.626474 2.094109 5.647557 13 H 2.705248 4.362028 2.711016 2.085908 4.639529 14 H 3.261050 5.221641 3.726316 2.001114 4.677222 15 C 4.513453 2.731492 5.322591 3.874512 1.449898 16 H 5.372861 3.739137 6.257847 4.572032 1.999608 17 H 3.864305 2.984680 4.611255 3.051008 2.072403 18 H 5.001972 2.521302 5.642171 4.555462 2.102945 19 C 2.509035 3.501485 3.626371 2.756761 3.063226 20 H 2.869953 4.193918 4.059696 2.622081 3.212997 21 C 3.761576 3.405651 4.771698 4.094655 2.969460 22 H 4.590877 4.422205 5.569672 4.972396 3.931864 11 12 13 14 15 11 C 0.000000 12 H 1.094940 0.000000 13 H 1.095189 1.799523 0.000000 14 H 1.094218 1.815002 1.816941 0.000000 15 C 4.383838 5.463438 4.165700 4.251150 0.000000 16 H 5.033607 6.116719 4.931802 4.682300 1.095503 17 H 3.350960 4.442119 3.137172 3.198885 1.094911 18 H 4.955728 6.018024 4.510980 4.951479 1.094834 19 C 4.206257 4.726507 4.658252 4.562979 4.175850 20 H 3.998164 4.525841 4.639435 4.119467 4.179466 21 C 5.514272 6.122870 5.816716 5.835316 4.357104 22 H 6.417273 6.942401 6.802058 6.717076 5.351599 16 17 18 19 20 16 H 0.000000 17 H 1.815722 0.000000 18 H 1.815232 1.804468 0.000000 19 C 4.769221 4.038530 4.868869 0.000000 20 H 4.580231 3.949600 5.052891 1.091396 0.000000 21 C 4.873386 4.581754 4.906331 1.477891 2.215608 22 H 5.765095 5.614099 5.915732 2.222662 2.778125 21 22 21 C 0.000000 22 H 1.088305 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2520316 0.7171746 0.5741069 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7209101462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000275 -0.000049 0.000132 Rot= 1.000000 -0.000007 0.000017 -0.000028 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209889766149 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.80D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.12D-05 Max=9.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.50D-07 Max=7.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.98D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.74D-08 NDo= 69 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 0.000392042 -0.001189661 0.001861061 2 6 -0.002147053 0.000049004 -0.001631808 3 1 0.000046546 -0.000211137 0.000203814 4 1 -0.000225523 0.000004769 -0.000321244 5 6 -0.002640870 0.000108905 -0.000888736 6 6 0.001475349 -0.000112477 -0.000044287 7 8 -0.003100270 0.001936179 -0.000650096 8 8 0.003993020 0.000673187 -0.001941086 9 8 0.001643376 0.000212801 -0.000484897 10 8 -0.002925802 -0.001386782 -0.000092216 11 6 0.001025061 -0.000094992 -0.000560962 12 1 0.000095891 -0.000031333 -0.000042377 13 1 0.000072743 -0.000012987 -0.000053582 14 1 0.000071250 0.000006059 -0.000052874 15 6 0.001291532 -0.000085597 0.000955236 16 1 0.000221164 -0.000158205 0.000109590 17 1 0.000109838 0.000221859 0.000099954 18 1 0.000184235 -0.000019667 0.000098802 19 6 0.000161245 -0.000338560 0.002166074 20 1 0.000025250 0.000007882 0.000166149 21 6 0.000095368 0.000334013 0.000981743 22 1 0.000135608 0.000086741 0.000121743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993020 RMS 0.001101764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.002395508 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 8.31214 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671163 1.426788 0.149205 2 6 0 -2.267839 1.118788 0.146987 3 1 0 0.417320 1.876717 1.122958 4 1 0 -3.287887 1.320553 0.472971 5 6 0 -1.738750 -0.218802 0.552985 6 6 0 1.854093 0.561904 0.256996 7 8 0 -1.301504 -0.623705 1.600622 8 8 0 2.673835 0.532444 1.142442 9 8 0 1.827218 -0.389550 -0.748272 10 8 0 -1.840801 -1.013385 -0.569524 11 6 0 2.807264 -1.454819 -0.645717 12 1 0 3.816967 -1.031669 -0.626637 13 1 0 2.616574 -2.033325 0.264437 14 1 0 2.624651 -2.039450 -1.552449 15 6 0 -1.466645 -2.409879 -0.457922 16 1 0 -1.974661 -2.863833 -1.315777 17 1 0 -0.377248 -2.480493 -0.542321 18 1 0 -1.814336 -2.828625 0.492044 19 6 0 -0.150603 1.525757 -0.903220 20 1 0 0.086363 1.185500 -1.913016 21 6 0 -1.537768 1.945249 -0.613488 22 1 0 -1.893432 2.901225 -0.993254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.955097 0.000000 3 H 1.102301 2.955851 0.000000 4 H 3.973686 1.089712 3.802678 0.000000 5 C 2.945960 1.494629 3.060181 2.185370 0.000000 6 C 1.469342 4.160834 2.131417 5.202129 3.688581 7 O 3.194142 2.466402 3.071584 2.999575 1.205269 8 O 2.407710 5.074925 2.626654 6.050738 4.514724 9 O 2.332598 4.454892 3.259644 5.529935 3.799809 10 O 3.575049 2.289522 4.039343 2.937366 1.379058 11 C 3.674029 5.745303 4.465331 6.790068 4.861159 12 H 4.067189 6.499832 4.803893 7.564458 5.737443 13 H 3.971181 5.814387 4.567516 6.793721 4.727007 14 H 4.327418 6.066219 5.231298 7.095777 5.175604 15 C 4.433828 3.668694 4.942005 4.254363 2.428331 16 H 5.249379 4.252870 5.843100 4.736377 3.247170 17 H 4.104170 4.123627 4.731783 4.893933 2.858081 18 H 4.940019 3.988333 5.245816 4.403112 2.611629 19 C 1.338914 2.398176 2.133333 3.431991 2.772405 20 H 2.157073 3.128950 3.131206 4.134820 3.374057 21 C 2.393716 1.339538 2.615781 2.152569 2.466611 22 H 3.171170 2.148817 3.296596 2.567654 3.485592 6 7 8 9 10 6 C 0.000000 7 O 3.628883 0.000000 8 O 1.207005 4.165324 0.000000 9 O 1.384396 3.919315 2.267517 0.000000 10 O 4.100843 2.269851 5.069748 3.724981 0.000000 11 C 2.406366 4.755919 2.676664 1.451140 4.669601 12 H 2.678275 5.596951 2.623517 2.094329 5.658085 13 H 2.704930 4.373071 2.712442 2.085823 4.648006 14 H 3.261118 5.230763 3.725519 2.001192 4.686066 15 C 4.513303 2.730438 5.325598 3.874992 1.450050 16 H 5.372955 3.738542 6.259876 4.571479 1.999743 17 H 3.856679 2.982300 4.607094 3.045345 2.072470 18 H 5.000831 2.520638 5.644775 4.555040 2.103028 19 C 2.508768 3.494851 3.626135 2.757569 3.068447 20 H 2.867524 4.188681 4.056762 2.620684 3.217767 21 C 3.765117 3.399651 4.776705 4.097876 2.974437 22 H 4.591240 4.416300 5.570659 4.973173 3.937828 11 12 13 14 15 11 C 0.000000 12 H 1.094952 0.000000 13 H 1.095176 1.799520 0.000000 14 H 1.094213 1.815039 1.816914 0.000000 15 C 4.383344 5.463010 4.163685 4.251342 0.000000 16 H 5.030020 6.113484 4.926079 4.678599 1.095477 17 H 3.347210 4.438202 3.132696 3.197855 1.094941 18 H 4.953891 6.015985 4.507468 4.950491 1.094840 19 C 4.207033 4.728481 4.657012 4.564454 4.173666 20 H 3.997579 4.526368 4.637251 4.119856 4.178024 21 C 5.517319 6.126614 5.818794 5.838254 4.358486 22 H 6.418134 6.943394 6.802332 6.718336 5.355050 16 17 18 19 20 16 H 0.000000 17 H 1.815740 0.000000 18 H 1.815258 1.804531 0.000000 19 C 4.771362 4.028853 4.865740 0.000000 20 H 4.582752 3.941224 5.050760 1.091612 0.000000 21 C 4.879688 4.575922 4.908011 1.477886 2.214452 22 H 5.774645 5.609371 5.919760 2.222042 2.776556 21 22 21 C 0.000000 22 H 1.088398 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537158 0.7148835 0.5723253 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.5711537812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000283 -0.000039 0.000124 Rot= 1.000000 -0.000010 0.000016 -0.000028 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210321673285 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.79D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.08D-05 Max=9.71D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.34D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.98D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.76D-08 NDo= 69 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 0.000359748 -0.001188717 0.001812465 2 6 -0.001991506 0.000059240 -0.001581037 3 1 0.000036899 -0.000215961 0.000198965 4 1 -0.000208619 0.000008956 -0.000309783 5 6 -0.002540781 0.000095638 -0.000847568 6 6 0.001414744 -0.000109948 -0.000020103 7 8 -0.003085772 0.001793207 -0.000599444 8 8 0.003871804 0.000711674 -0.001900014 9 8 0.001506408 0.000164856 -0.000400859 10 8 -0.002847257 -0.001349425 -0.000068420 11 6 0.001023707 -0.000041110 -0.000598381 12 1 0.000092644 -0.000019003 -0.000045623 13 1 0.000079258 -0.000015109 -0.000059558 14 1 0.000073839 0.000014110 -0.000058826 15 6 0.001219969 -0.000062128 0.000940914 16 1 0.000212242 -0.000150183 0.000108679 17 1 0.000101262 0.000216186 0.000097001 18 1 0.000176332 -0.000016071 0.000097338 19 6 0.000207201 -0.000294947 0.002058342 20 1 0.000035049 0.000020932 0.000156207 21 6 0.000131886 0.000298479 0.000907334 22 1 0.000130943 0.000079327 0.000112372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871804 RMS 0.001063696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.002473979 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 8.48900 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672283 1.422865 0.155111 2 6 0 -2.274228 1.118909 0.141898 3 1 0 0.418521 1.868227 1.130897 4 1 0 -3.296270 1.321007 0.461162 5 6 0 -1.747001 -0.218493 0.550234 6 6 0 1.858644 0.561534 0.256912 7 8 0 -1.309137 -0.619423 1.599213 8 8 0 2.683342 0.534255 1.137820 9 8 0 1.830796 -0.389204 -0.749169 10 8 0 -1.847781 -1.016641 -0.569676 11 6 0 2.810650 -1.454870 -0.647756 12 1 0 3.820558 -1.032186 -0.628496 13 1 0 2.619824 -2.033965 0.261977 14 1 0 2.627608 -2.038746 -1.554883 15 6 0 -1.462742 -2.410069 -0.454811 16 1 0 -1.966745 -2.869889 -1.311873 17 1 0 -0.372749 -2.472215 -0.538563 18 1 0 -1.807589 -2.829342 0.495967 19 6 0 -0.149837 1.524846 -0.896583 20 1 0 0.087916 1.186547 -1.907076 21 6 0 -1.537201 1.946245 -0.610665 22 1 0 -1.888410 2.904492 -0.989128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.962176 0.000000 3 H 1.102226 2.964876 0.000000 4 H 3.981639 1.089653 3.814140 0.000000 5 C 2.950104 1.494440 3.062851 2.185916 0.000000 6 C 1.469594 4.171873 2.131960 5.214562 3.700697 7 O 3.190987 2.465151 3.064723 3.001521 1.205333 8 O 2.408257 5.090302 2.628487 6.068987 4.532089 9 O 2.333124 4.463141 3.259626 5.538639 3.810278 10 O 3.581511 2.291019 4.043579 2.936893 1.378910 11 C 3.674040 5.753597 4.464176 6.799240 4.871959 12 H 4.068532 6.509004 4.804344 7.574570 5.748845 13 H 3.969132 5.822952 4.563755 6.804092 4.737952 14 H 4.327832 6.072714 5.230481 7.102444 5.184790 15 C 4.429641 3.669912 4.935325 4.256965 2.427739 16 H 5.248261 4.256584 5.840065 4.740769 3.247403 17 H 4.092056 4.120051 4.717271 4.892337 2.855400 18 H 4.934290 3.991467 5.236970 4.409396 2.612115 19 C 1.338784 2.399221 2.133452 3.432937 2.771903 20 H 2.156373 3.127713 3.131017 4.132716 3.373341 21 C 2.396280 1.339419 2.619919 2.152687 2.465319 22 H 3.172010 2.148576 3.300043 2.567651 3.484633 6 7 8 9 10 6 C 0.000000 7 O 3.637481 0.000000 8 O 1.207009 4.181357 0.000000 9 O 1.384513 3.927732 2.267232 0.000000 10 O 4.112355 2.269801 5.084476 3.736017 0.000000 11 C 2.406372 4.766496 2.676026 1.451221 4.679649 12 H 2.678246 5.607748 2.620472 2.094551 5.668666 13 H 2.704817 4.384730 2.714202 2.085718 4.656832 14 H 3.261191 5.240302 3.724795 2.001269 4.695151 15 C 4.513156 2.729289 5.328745 3.875298 1.450203 16 H 5.373020 3.737842 6.261988 4.570749 1.999884 17 H 3.849094 2.979890 4.603131 3.039556 2.072531 18 H 4.999645 2.519791 5.647497 4.554391 2.103116 19 C 2.508489 3.488677 3.625875 2.758301 3.073928 20 H 2.865128 4.184178 4.053778 2.619422 3.223289 21 C 3.768538 3.393852 4.781621 4.100842 2.979401 22 H 4.591566 4.410561 5.571611 4.973782 3.943713 11 12 13 14 15 11 C 0.000000 12 H 1.094965 0.000000 13 H 1.095163 1.799519 0.000000 14 H 1.094210 1.815072 1.816884 0.000000 15 C 4.383094 5.462782 4.162040 4.251941 0.000000 16 H 5.026612 6.110404 4.920608 4.675247 1.095449 17 H 3.343791 4.434591 3.128644 3.197334 1.094971 18 H 4.952313 6.014169 4.504371 4.949950 1.094846 19 C 4.207744 4.730151 4.656009 4.565825 4.171623 20 H 3.997030 4.526606 4.635412 4.120266 4.177230 21 C 5.520214 6.130004 5.821033 5.841005 4.359737 22 H 6.418858 6.944049 6.802778 6.719383 5.358287 16 17 18 19 20 16 H 0.000000 17 H 1.815758 0.000000 18 H 1.815285 1.804594 0.000000 19 C 4.773606 4.019249 4.862745 0.000000 20 H 4.585909 3.933392 5.049249 1.091819 0.000000 21 C 4.885831 4.569895 4.909580 1.477871 2.213329 22 H 5.783923 5.604393 5.923588 2.221401 2.774856 21 22 21 C 0.000000 22 H 1.088494 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2553918 0.7125915 0.5705560 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4215605431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000290 -0.000029 0.000116 Rot= 1.000000 -0.000012 0.000015 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210738521634 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.78D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.05D-05 Max=9.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=7.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.98D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.76D-08 NDo= 69 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 0.000329111 -0.001186895 0.001764280 2 6 -0.001846932 0.000067509 -0.001531928 3 1 0.000028071 -0.000220125 0.000193898 4 1 -0.000192926 0.000012489 -0.000298851 5 6 -0.002443237 0.000083899 -0.000808041 6 6 0.001356493 -0.000108148 0.000002787 7 8 -0.003066420 0.001661733 -0.000549980 8 8 0.003752671 0.000748485 -0.001859801 9 8 0.001377657 0.000117459 -0.000319807 10 8 -0.002761479 -0.001310442 -0.000047954 11 6 0.001023235 0.000008579 -0.000633519 12 1 0.000089615 -0.000007441 -0.000048732 13 1 0.000085557 -0.000017214 -0.000065258 14 1 0.000076279 0.000021667 -0.000064405 15 6 0.001146593 -0.000041637 0.000924638 16 1 0.000202807 -0.000142303 0.000107515 17 1 0.000092771 0.000209684 0.000093884 18 1 0.000168054 -0.000012612 0.000095716 19 6 0.000247816 -0.000255593 0.001956782 20 1 0.000043763 0.000032652 0.000147092 21 6 0.000164101 0.000265765 0.000838087 22 1 0.000126402 0.000072489 0.000103597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752671 RMS 0.001027290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.002549539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 8.66586 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673341 1.418810 0.161062 2 6 0 -2.280366 1.119063 0.136791 3 1 0 0.419413 1.859289 1.138937 4 1 0 -3.304331 1.321609 0.449363 5 6 0 -1.755215 -0.218213 0.547519 6 6 0 1.863158 0.561155 0.256897 7 8 0 -1.316986 -0.615313 1.597878 8 8 0 2.692887 0.536224 1.133138 9 8 0 1.834181 -0.388966 -0.749894 10 8 0 -1.854781 -1.019910 -0.569785 11 6 0 2.814156 -1.454759 -0.649985 12 1 0 3.824157 -1.032266 -0.630546 13 1 0 2.623441 -2.034714 0.259207 14 1 0 2.630767 -2.037721 -1.557627 15 6 0 -1.458954 -2.410200 -0.451648 16 1 0 -1.958939 -2.875844 -1.307880 17 1 0 -0.368434 -2.463918 -0.534800 18 1 0 -1.800944 -2.829947 0.499962 19 6 0 -0.148915 1.524031 -0.890048 20 1 0 0.089860 1.188078 -1.901298 21 6 0 -1.536511 1.947168 -0.607969 22 1 0 -1.883387 2.907592 -0.985195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.968977 0.000000 3 H 1.102153 2.973389 0.000000 4 H 3.989290 1.089600 3.825034 0.000000 5 C 2.954163 1.494252 3.065094 2.186423 0.000000 6 C 1.469837 4.182641 2.132498 5.226689 3.712749 7 O 3.188025 2.463927 3.057674 3.003380 1.205399 8 O 2.408829 5.105454 2.630441 6.086953 4.549477 9 O 2.333548 4.471002 3.259433 5.546944 3.820498 10 O 3.587881 2.292505 4.047404 2.936421 1.378767 11 C 3.674001 5.761748 4.462953 6.808279 4.882849 12 H 4.069651 6.517839 4.804627 7.584343 5.760200 13 H 3.967285 5.831692 4.560146 6.814657 4.749256 14 H 4.328165 6.079109 5.229554 7.109043 5.194140 15 C 4.425315 3.671059 4.928160 4.259534 2.427120 16 H 5.246975 4.260243 5.836520 4.745166 3.247616 17 H 4.079840 4.116341 4.702363 4.890631 2.852676 18 H 4.928374 3.994549 5.227543 4.415671 2.612567 19 C 1.338660 2.400309 2.133583 3.433896 2.771680 20 H 2.155694 3.126746 3.130840 4.130855 3.373227 21 C 2.398753 1.339309 2.623937 2.152780 2.464115 22 H 3.172891 2.148320 3.303599 2.567563 3.483719 6 7 8 9 10 6 C 0.000000 7 O 3.646317 0.000000 8 O 1.207009 4.197751 0.000000 9 O 1.384630 3.936130 2.266973 0.000000 10 O 4.123862 2.269732 5.099293 3.746861 0.000000 11 C 2.406396 4.777436 2.675490 1.451292 4.689829 12 H 2.678070 5.618814 2.617349 2.094775 5.679276 13 H 2.704917 4.397012 2.716304 2.085594 4.665997 14 H 3.261269 5.250258 3.724147 2.001343 4.704457 15 C 4.513027 2.728063 5.332049 3.875445 1.450359 16 H 5.373074 3.737049 6.264205 4.569865 2.000031 17 H 3.841595 2.977482 4.599409 3.033678 2.072585 18 H 4.998430 2.518777 5.650357 4.553532 2.103209 19 C 2.508197 3.482953 3.625587 2.758962 3.079640 20 H 2.862765 4.180391 4.050736 2.618292 3.229515 21 C 3.771840 3.388254 4.786442 4.103563 2.984344 22 H 4.591859 4.404990 5.572523 4.974231 3.949514 11 12 13 14 15 11 C 0.000000 12 H 1.094979 0.000000 13 H 1.095148 1.799522 0.000000 14 H 1.094207 1.815102 1.816850 0.000000 15 C 4.383112 5.462779 4.160799 4.252969 0.000000 16 H 5.023420 6.107516 4.915432 4.672283 1.095420 17 H 3.340741 4.431322 3.125057 3.197347 1.095003 18 H 4.951027 6.012608 4.501726 4.949884 1.094854 19 C 4.208398 4.731521 4.655256 4.567096 4.169720 20 H 3.996519 4.526556 4.633919 4.120692 4.177070 21 C 5.522968 6.133049 5.823451 5.843578 4.360861 22 H 6.419454 6.944373 6.803414 6.720223 5.361318 16 17 18 19 20 16 H 0.000000 17 H 1.815776 0.000000 18 H 1.815313 1.804658 0.000000 19 C 4.775947 4.009753 4.859881 0.000000 20 H 4.589683 3.926121 5.048338 1.092018 0.000000 21 C 4.891807 4.563709 4.911035 1.477848 2.212238 22 H 5.792924 5.599201 5.927212 2.220741 2.773027 21 22 21 C 0.000000 22 H 1.088594 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570591 0.7102995 0.5687993 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2721478363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000296 -0.000020 0.000107 Rot= 1.000000 -0.000015 0.000014 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211141022166 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.77D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.02D-05 Max=9.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.43D-07 Max=7.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.98D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.77D-08 NDo= 69 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 0.000299884 -0.001184395 0.001716651 2 6 -0.001712592 0.000074071 -0.001484263 3 1 0.000019996 -0.000223697 0.000188647 4 1 -0.000178354 0.000015438 -0.000288384 5 6 -0.002348166 0.000073613 -0.000770079 6 6 0.001300423 -0.000107049 0.000024297 7 8 -0.003042659 0.001540981 -0.000501867 8 8 0.003635570 0.000783444 -0.001820702 9 8 0.001257091 0.000070857 -0.000242109 10 8 -0.002669397 -0.001269762 -0.000030677 11 6 0.001023463 0.000054400 -0.000666068 12 1 0.000086776 0.000003379 -0.000051664 13 1 0.000091615 -0.000019238 -0.000070648 14 1 0.000078572 0.000028735 -0.000069569 15 6 0.001071856 -0.000024046 0.000906712 16 1 0.000192925 -0.000134611 0.000106125 17 1 0.000084427 0.000202430 0.000090643 18 1 0.000159457 -0.000009300 0.000093963 19 6 0.000283399 -0.000220233 0.001861168 20 1 0.000051469 0.000043139 0.000138770 21 6 0.000192270 0.000235664 0.000773673 22 1 0.000121976 0.000066179 0.000095380 ------------------------------------------------------------------- Cartesian Forces: Max 0.003635570 RMS 0.000992439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.002622003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 8.84272 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674336 1.414621 0.167055 2 6 0 -2.286261 1.119245 0.131668 3 1 0 0.420004 1.849910 1.147067 4 1 0 -3.312078 1.322347 0.437576 5 6 0 -1.763385 -0.217958 0.544842 6 6 0 1.867633 0.560765 0.256952 7 8 0 -1.325044 -0.611366 1.596621 8 8 0 2.702463 0.538353 1.128397 9 8 0 1.837375 -0.388843 -0.750443 10 8 0 -1.861775 -1.023184 -0.569857 11 6 0 2.817789 -1.454488 -0.652402 12 1 0 3.827765 -1.031909 -0.632788 13 1 0 2.627437 -2.035577 0.256122 14 1 0 2.634132 -2.036373 -1.560679 15 6 0 -1.455298 -2.410279 -0.448439 16 1 0 -1.951279 -2.881689 -1.303806 17 1 0 -0.364325 -2.455642 -0.531041 18 1 0 -1.794431 -2.830436 0.504020 19 6 0 -0.147844 1.523306 -0.883612 20 1 0 0.092182 1.190077 -1.895673 21 6 0 -1.535704 1.948021 -0.605397 22 1 0 -1.878367 2.910532 -0.981452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.975506 0.000000 3 H 1.102081 2.981406 0.000000 4 H 3.996648 1.089555 3.835380 0.000000 5 C 2.958128 1.494063 3.066911 2.186892 0.000000 6 C 1.470071 4.193142 2.133033 5.238515 3.724726 7 O 3.185248 2.462731 3.050439 3.005151 1.205468 8 O 2.409423 5.120378 2.632518 6.104636 4.566874 9 O 2.333869 4.478485 3.259064 5.554856 3.830461 10 O 3.594133 2.293977 4.050804 2.935952 1.378630 11 C 3.673920 5.769765 4.461671 6.817194 4.893827 12 H 4.070549 6.526345 4.804747 7.593784 5.771506 13 H 3.965653 5.840618 4.556704 6.825424 4.760925 14 H 4.328421 6.085412 5.228523 7.115577 5.203653 15 C 4.420863 3.672133 4.920529 4.262059 2.426478 16 H 5.245528 4.263833 5.832478 4.749537 3.247809 17 H 4.067566 4.112523 4.687110 4.888831 2.849934 18 H 4.922283 3.997565 5.217555 4.421908 2.612981 19 C 1.338542 2.401435 2.133724 3.434866 2.771724 20 H 2.155034 3.126039 3.130673 4.129229 3.373693 21 C 2.401141 1.339205 2.627841 2.152851 2.462997 22 H 3.173816 2.148051 3.307268 2.567392 3.482850 6 7 8 9 10 6 C 0.000000 7 O 3.655379 0.000000 8 O 1.207004 4.214487 0.000000 9 O 1.384745 3.944505 2.266740 0.000000 10 O 4.135335 2.269648 5.114169 3.757487 0.000000 11 C 2.406443 4.788739 2.675063 1.451352 4.700122 12 H 2.677754 5.630148 2.614153 2.095001 5.689895 13 H 2.705235 4.409922 2.718751 2.085451 4.675489 14 H 3.261355 5.260633 3.723575 2.001415 4.713964 15 C 4.512932 2.726779 5.335524 3.875449 1.450516 16 H 5.373132 3.736176 6.266547 4.568850 2.000183 17 H 3.834226 2.975110 4.595969 3.027751 2.072631 18 H 4.997200 2.517612 5.653375 4.552480 2.103308 19 C 2.507891 3.477669 3.625267 2.759554 3.085549 20 H 2.860430 4.177301 4.047630 2.617296 3.236396 21 C 3.775027 3.382857 4.791165 4.106048 2.989255 22 H 4.592120 4.399590 5.573392 4.974533 3.955225 11 12 13 14 15 11 C 0.000000 12 H 1.094994 0.000000 13 H 1.095132 1.799528 0.000000 14 H 1.094206 1.815129 1.816814 0.000000 15 C 4.383424 5.463025 4.159992 4.254447 0.000000 16 H 5.020481 6.104859 4.910592 4.669746 1.095389 17 H 3.338096 4.428430 3.121974 3.197919 1.095036 18 H 4.950062 6.011333 4.499574 4.950322 1.094862 19 C 4.209001 4.732600 4.654763 4.568273 4.167961 20 H 3.996046 4.526222 4.632773 4.121130 4.177528 21 C 5.525593 6.135759 5.826063 5.845981 4.361866 22 H 6.419934 6.944375 6.804252 6.720865 5.364151 16 17 18 19 20 16 H 0.000000 17 H 1.815793 0.000000 18 H 1.815341 1.804723 0.000000 19 C 4.778380 4.000400 4.857143 0.000000 20 H 4.594052 3.919425 5.048006 1.092209 0.000000 21 C 4.897610 4.557402 4.912372 1.477817 2.211177 22 H 5.801642 5.593837 5.930631 2.220063 2.771069 21 22 21 C 0.000000 22 H 1.088697 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2587176 0.7080082 0.5670559 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1229429925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000301 -0.000011 0.000098 Rot= 1.000000 -0.000018 0.000013 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211529837079 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.75D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.99D-05 Max=9.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.00D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.40D-07 Max=7.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.76D-08 NDo= 69 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 0.000271877 -0.001181376 0.001669665 2 6 -0.001587781 0.000079163 -0.001437847 3 1 0.000012619 -0.000226732 0.000183239 4 1 -0.000164821 0.000017868 -0.000278329 5 6 -0.002255521 0.000064709 -0.000733612 6 6 0.001246394 -0.000106627 0.000044356 7 8 -0.003014921 0.001430149 -0.000455246 8 8 0.003520425 0.000816411 -0.001782893 9 8 0.001144650 0.000025268 -0.000168059 10 8 -0.002571957 -0.001227372 -0.000016425 11 6 0.001024220 0.000096649 -0.000695795 12 1 0.000084107 0.000013481 -0.000054380 13 1 0.000097409 -0.000021126 -0.000075705 14 1 0.000080719 0.000035319 -0.000074286 15 6 0.000996203 -0.000009259 0.000887427 16 1 0.000182666 -0.000127147 0.000104538 17 1 0.000076286 0.000194512 0.000087319 18 1 0.000150597 -0.000006143 0.000092107 19 6 0.000314265 -0.000188585 0.001771247 20 1 0.000058242 0.000052490 0.000131200 21 6 0.000216662 0.000207993 0.000713795 22 1 0.000117660 0.000060355 0.000087683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520425 RMS 0.000959048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.002691604 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 9.01958 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675266 1.410298 0.173086 2 6 0 -2.291919 1.119452 0.126533 3 1 0 0.420300 1.840097 1.155274 4 1 0 -3.319522 1.323206 0.425806 5 6 0 -1.771502 -0.217726 0.542204 6 6 0 1.872066 0.560362 0.257077 7 8 0 -1.333301 -0.607574 1.595446 8 8 0 2.712061 0.540644 1.123595 9 8 0 1.840380 -0.388839 -0.750814 10 8 0 -1.868738 -1.026454 -0.569895 11 6 0 2.821551 -1.454058 -0.655007 12 1 0 3.831388 -1.031112 -0.635222 13 1 0 2.631817 -2.036554 0.252725 14 1 0 2.637704 -2.034705 -1.564039 15 6 0 -1.451794 -2.410311 -0.445193 16 1 0 -1.943801 -2.887415 -1.299656 17 1 0 -0.360438 -2.447431 -0.527297 18 1 0 -1.788082 -2.830806 0.508136 19 6 0 -0.146632 1.522666 -0.877274 20 1 0 0.094864 1.192524 -1.890194 21 6 0 -1.534789 1.948805 -0.602944 22 1 0 -1.873353 2.913314 -0.977898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.981769 0.000000 3 H 1.102011 2.988941 0.000000 4 H 4.003721 1.089517 3.845200 0.000000 5 C 2.961989 1.493875 3.068304 2.187324 0.000000 6 C 1.470297 4.203379 2.133566 5.250045 3.736616 7 O 3.182649 2.461560 3.043019 3.006833 1.205538 8 O 2.410041 5.135072 2.634720 6.122034 4.584264 9 O 2.334090 4.485597 3.258521 5.562384 3.840165 10 O 3.600241 2.295433 4.053766 2.935490 1.378499 11 C 3.673801 5.777659 4.460335 6.825989 4.904892 12 H 4.071234 6.534530 4.804710 7.602901 5.782759 13 H 3.964243 5.849742 4.553442 6.836401 4.772960 14 H 4.328604 6.091628 5.227393 7.122050 5.213326 15 C 4.416300 3.673133 4.912453 4.264528 2.425818 16 H 5.243931 4.267340 5.827952 4.753857 3.247980 17 H 4.055279 4.108621 4.671562 4.886951 2.847194 18 H 4.916025 4.000502 5.207022 4.428081 2.613355 19 C 1.338431 2.402596 2.133875 3.435845 2.772018 20 H 2.154394 3.125582 3.130517 4.127828 3.374713 21 C 2.403446 1.339108 2.631638 2.152899 2.461962 22 H 3.174788 2.147768 3.311051 2.567144 3.482025 6 7 8 9 10 6 C 0.000000 7 O 3.664653 0.000000 8 O 1.206994 4.231548 0.000000 9 O 1.384858 3.952851 2.266534 0.000000 10 O 4.146743 2.269550 5.129076 3.767869 0.000000 11 C 2.406514 4.800403 2.674744 1.451402 4.710509 12 H 2.677299 5.641744 2.610890 2.095229 5.700501 13 H 2.705775 4.423465 2.721545 2.085289 4.685296 14 H 3.261447 5.271426 3.723081 2.001483 4.723654 15 C 4.512884 2.725456 5.339187 3.875327 1.450673 16 H 5.373213 3.735238 6.269033 4.567727 2.000340 17 H 3.827027 2.972805 4.592851 3.021814 2.072669 18 H 4.995972 2.516313 5.656567 4.551252 2.103412 19 C 2.507572 3.472816 3.624909 2.760083 3.091624 20 H 2.858119 4.174889 4.044452 2.616434 3.243884 21 C 3.778103 3.377661 4.795788 4.108310 2.994125 22 H 4.592353 4.394362 5.574214 4.974696 3.960841 11 12 13 14 15 11 C 0.000000 12 H 1.095009 0.000000 13 H 1.095116 1.799537 0.000000 14 H 1.094207 1.815153 1.816775 0.000000 15 C 4.384053 5.463543 4.159647 4.256394 0.000000 16 H 5.017834 6.102469 4.906132 4.667676 1.095357 17 H 3.335889 4.425947 3.119430 3.199068 1.095069 18 H 4.949450 6.010375 4.497953 4.951290 1.094871 19 C 4.209560 4.733393 4.654538 4.569361 4.166347 20 H 3.995611 4.525607 4.631974 4.121580 4.178588 21 C 5.528100 6.138143 5.828882 5.848227 4.362759 22 H 6.420306 6.944062 6.805306 6.721317 5.366793 16 17 18 19 20 16 H 0.000000 17 H 1.815809 0.000000 18 H 1.815370 1.804790 0.000000 19 C 4.780903 3.991223 4.854528 0.000000 20 H 4.598998 3.913318 5.048233 1.092393 0.000000 21 C 4.903236 4.551012 4.913588 1.477779 2.210145 22 H 5.810073 5.588340 5.933843 2.219368 2.768986 21 22 21 C 0.000000 22 H 1.088804 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603674 0.7057184 0.5653261 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.9739808799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000306 -0.000003 0.000088 Rot= 1.000000 -0.000020 0.000012 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211905585059 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.73D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=9.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.97D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=6.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.75D-08 NDo= 69 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 0.000244959 -0.001177946 0.001623357 2 6 -0.001471838 0.000083005 -0.001392513 3 1 0.000005885 -0.000229282 0.000177696 4 1 -0.000152249 0.000019837 -0.000268640 5 6 -0.002165273 0.000057097 -0.000698559 6 6 0.001194286 -0.000106821 0.000062906 7 8 -0.002983627 0.001328437 -0.000410235 8 8 0.003407141 0.000847272 -0.001746484 9 8 0.001040244 -0.000019143 -0.000097890 10 8 -0.002470111 -0.001183315 -0.000005013 11 6 0.001025356 0.000135591 -0.000722520 12 1 0.000081586 0.000022886 -0.000056858 13 1 0.000102922 -0.000022832 -0.000080413 14 1 0.000082718 0.000041431 -0.000078533 15 6 0.000920082 0.000002850 0.000867066 16 1 0.000172105 -0.000119947 0.000102781 17 1 0.000068395 0.000186017 0.000083949 18 1 0.000141530 -0.000003150 0.000090172 19 6 0.000340739 -0.000160356 0.001686734 20 1 0.000064151 0.000060799 0.000124340 21 6 0.000237549 0.000182592 0.000658182 22 1 0.000113450 0.000054978 0.000080475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407141 RMS 0.000927030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.002759294 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 9.19645 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676128 1.405839 0.179149 2 6 0 -2.297347 1.119682 0.121390 3 1 0 0.420306 1.829856 1.163548 4 1 0 -3.326669 1.324177 0.414056 5 6 0 -1.779560 -0.217514 0.539606 6 6 0 1.876452 0.559943 0.257269 7 8 0 -1.341748 -0.603929 1.594357 8 8 0 2.721672 0.543099 1.118734 9 8 0 1.843202 -0.388959 -0.751003 10 8 0 -1.875644 -1.029710 -0.569907 11 6 0 2.825448 -1.453472 -0.657797 12 1 0 3.835028 -1.029878 -0.637847 13 1 0 2.636589 -2.037646 0.249017 14 1 0 2.641487 -2.032718 -1.567701 15 6 0 -1.448458 -2.410302 -0.441915 16 1 0 -1.936540 -2.893012 -1.295438 17 1 0 -0.356789 -2.439324 -0.523574 18 1 0 -1.781926 -2.831054 0.512303 19 6 0 -0.145287 1.522106 -0.871029 20 1 0 0.097891 1.195401 -1.884851 21 6 0 -1.533770 1.949523 -0.600609 22 1 0 -1.868351 2.915945 -0.974530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.987771 0.000000 3 H 1.101942 2.996010 0.000000 4 H 4.010516 1.089484 3.854514 0.000000 5 C 2.965739 1.493687 3.069273 2.187720 0.000000 6 C 1.470517 4.213356 2.134099 5.261284 3.748410 7 O 3.180221 2.460414 3.035415 3.008424 1.205610 8 O 2.410682 5.149533 2.637050 6.139143 4.601630 9 O 2.334212 4.492351 3.257803 5.569539 3.849606 10 O 3.606179 2.296870 4.056276 2.935036 1.378374 11 C 3.673652 5.785438 4.458952 6.834673 4.916042 12 H 4.071713 6.542405 4.804522 7.611700 5.793956 13 H 3.963064 5.859073 4.550368 6.847594 4.785362 14 H 4.328718 6.097765 5.226170 7.128464 5.223157 15 C 4.411635 3.674060 4.903951 4.266931 2.425147 16 H 5.242191 4.270750 5.822957 4.758099 3.248126 17 H 4.043021 4.104665 4.655766 4.885005 2.844481 18 H 4.909612 4.003348 5.195963 4.434166 2.613685 19 C 1.338325 2.403788 2.134036 3.436831 2.772546 20 H 2.153773 3.125364 3.130371 4.126641 3.376262 21 C 2.405674 1.339018 2.635334 2.152926 2.461006 22 H 3.175810 2.147472 3.314953 2.566825 3.481243 6 7 8 9 10 6 C 0.000000 7 O 3.674127 0.000000 8 O 1.206981 4.248913 0.000000 9 O 1.384967 3.961165 2.266354 0.000000 10 O 4.158058 2.269443 5.143982 3.777986 0.000000 11 C 2.406612 4.812426 2.674534 1.451442 4.720971 12 H 2.676712 5.653598 2.607565 2.095460 5.711076 13 H 2.706538 4.437639 2.724682 2.085108 4.695404 14 H 3.261547 5.282633 3.722660 2.001549 4.733508 15 C 4.512897 2.724109 5.343050 3.875098 1.450829 16 H 5.373333 3.734246 6.271684 4.566524 2.000500 17 H 3.820038 2.970598 4.590092 3.015905 2.072699 18 H 4.994761 2.514892 5.659952 4.549870 2.103521 19 C 2.507238 3.468381 3.624509 2.760555 3.097833 20 H 2.855830 4.173133 4.041194 2.615706 3.251929 21 C 3.781071 3.372665 4.800308 4.110360 2.998942 22 H 4.592561 4.389306 5.574985 4.974734 3.966354 11 12 13 14 15 11 C 0.000000 12 H 1.095025 0.000000 13 H 1.095098 1.799550 0.000000 14 H 1.094209 1.815174 1.816732 0.000000 15 C 4.385020 5.464355 4.159792 4.258828 0.000000 16 H 5.015515 6.100384 4.902091 4.666108 1.095324 17 H 3.334150 4.423904 3.117460 3.200811 1.095103 18 H 4.949218 6.009763 4.496898 4.952811 1.094881 19 C 4.210083 4.733910 4.654586 4.570365 4.164880 20 H 3.995217 4.524719 4.631520 4.122041 4.180234 21 C 5.530500 6.140212 5.831919 5.850324 4.363547 22 H 6.420582 6.943443 6.806586 6.721589 5.369255 16 17 18 19 20 16 H 0.000000 17 H 1.815825 0.000000 18 H 1.815398 1.804857 0.000000 19 C 4.783511 3.982259 4.852030 0.000000 20 H 4.604503 3.907817 5.049000 1.092569 0.000000 21 C 4.908682 4.544579 4.914680 1.477733 2.209139 22 H 5.818214 5.582749 5.936846 2.218659 2.766778 21 22 21 C 0.000000 22 H 1.088913 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2620087 0.7034312 0.5636105 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8253010745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000309 0.000004 0.000079 Rot= 1.000000 -0.000023 0.000011 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212268846149 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.92D-05 Max=9.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.95D-06 Max=3.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.34D-07 Max=6.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.97D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.74D-08 NDo= 69 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 0.000219042 -0.001174172 0.001577723 2 6 -0.001364134 0.000085794 -0.001348109 3 1 -0.000000252 -0.000231393 0.000172039 4 1 -0.000140567 0.000021401 -0.000259275 5 6 -0.002077410 0.000050684 -0.000664846 6 6 0.001144014 -0.000107582 0.000079892 7 8 -0.002949181 0.001235058 -0.000366939 8 8 0.003295612 0.000875949 -0.001711520 9 8 0.000943748 -0.000062225 -0.000031764 10 8 -0.002364810 -0.001137692 0.000003763 11 6 0.001026725 0.000171466 -0.000746136 12 1 0.000079193 0.000031618 -0.000059077 13 1 0.000108140 -0.000024323 -0.000084759 14 1 0.000084568 0.000047080 -0.000082295 15 6 0.000843929 0.000012420 0.000845889 16 1 0.000161319 -0.000113036 0.000100880 17 1 0.000060796 0.000177037 0.000080569 18 1 0.000132314 -0.000000330 0.000088179 19 6 0.000363141 -0.000135248 0.001607328 20 1 0.000069262 0.000068155 0.000118142 21 6 0.000255209 0.000159324 0.000606585 22 1 0.000109343 0.000050016 0.000073731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295612 RMS 0.000896308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.002826587 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 9.37331 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676922 1.401243 0.185241 2 6 0 -2.302550 1.119933 0.116242 3 1 0 0.420031 1.819193 1.171877 4 1 0 -3.333530 1.325245 0.402332 5 6 0 -1.787550 -0.217318 0.537051 6 6 0 1.880790 0.559506 0.257527 7 8 0 -1.350376 -0.600424 1.593355 8 8 0 2.731287 0.545718 1.113812 9 8 0 1.845846 -0.389208 -0.751012 10 8 0 -1.882471 -1.032941 -0.569896 11 6 0 2.829485 -1.452731 -0.660769 12 1 0 3.838689 -1.028209 -0.640661 13 1 0 2.641758 -2.038851 0.245003 14 1 0 2.645482 -2.030416 -1.571661 15 6 0 -1.445305 -2.410261 -0.438610 16 1 0 -1.929530 -2.898477 -1.291155 17 1 0 -0.353392 -2.431362 -0.519882 18 1 0 -1.775990 -2.831179 0.516514 19 6 0 -0.143819 1.521620 -0.864875 20 1 0 0.101247 1.198692 -1.879634 21 6 0 -1.532655 1.950177 -0.598387 22 1 0 -1.863363 2.918428 -0.971346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.993518 0.000000 3 H 1.101874 3.002628 0.000000 4 H 4.017042 1.089458 3.863341 0.000000 5 C 2.969366 1.493500 3.069820 2.188082 0.000000 6 C 1.470729 4.223076 2.134634 5.272234 3.760094 7 O 3.177954 2.459294 3.027628 3.009923 1.205682 8 O 2.411345 5.163757 2.639511 6.155962 4.618958 9 O 2.334238 4.498758 3.256913 5.576332 3.858785 10 O 3.611922 2.298286 4.058320 2.934594 1.378254 11 C 3.673476 5.793110 4.457527 6.843251 4.927274 12 H 4.071992 6.549980 4.804187 7.620190 5.805094 13 H 3.962121 5.868618 4.547491 6.859006 4.798130 14 H 4.328767 6.103830 5.224856 7.134823 5.233142 15 C 4.406881 3.674914 4.895041 4.269260 2.424468 16 H 5.240318 4.274053 5.817506 4.762242 3.248248 17 H 4.030832 4.100679 4.639768 4.883011 2.841815 18 H 4.903052 4.006091 5.184396 4.440139 2.613967 19 C 1.338226 2.405008 2.134205 3.437823 2.773293 20 H 2.153169 3.125375 3.130234 4.125661 3.378314 21 C 2.407827 1.338933 2.638934 2.152935 2.460127 22 H 3.176884 2.147166 3.318977 2.566439 3.480505 6 7 8 9 10 6 C 0.000000 7 O 3.683789 0.000000 8 O 1.206963 4.266565 0.000000 9 O 1.385074 3.969446 2.266200 0.000000 10 O 4.169251 2.269329 5.158857 3.787815 0.000000 11 C 2.406738 4.824804 2.674431 1.451472 4.731491 12 H 2.675995 5.665706 2.604182 2.095692 5.721600 13 H 2.707524 4.452444 2.728157 2.084908 4.705801 14 H 3.261653 5.294250 3.722311 2.001611 4.743506 15 C 4.512984 2.722756 5.347126 3.874781 1.450985 16 H 5.373509 3.733211 6.274517 4.565265 2.000663 17 H 3.813295 2.968515 4.587723 3.010060 2.072720 18 H 4.993581 2.513364 5.663545 4.548355 2.103636 19 C 2.506889 3.464353 3.624061 2.760977 3.104144 20 H 2.853557 4.172012 4.037847 2.615117 3.260481 21 C 3.783935 3.367867 4.804720 4.112212 3.003694 22 H 4.592747 4.384423 5.575701 4.974659 3.971757 11 12 13 14 15 11 C 0.000000 12 H 1.095042 0.000000 13 H 1.095080 1.799567 0.000000 14 H 1.094212 1.815192 1.816687 0.000000 15 C 4.386348 5.465482 4.160452 4.261764 0.000000 16 H 5.013560 6.098639 4.898511 4.665078 1.095291 17 H 3.332907 4.422326 3.116093 3.203161 1.095137 18 H 4.949395 6.009524 4.496443 4.954908 1.094891 19 C 4.210577 4.734160 4.654914 4.571292 4.163563 20 H 3.994866 4.523562 4.631410 4.122514 4.182453 21 C 5.532805 6.141979 5.835184 5.852283 4.364238 22 H 6.420772 6.942528 6.808101 6.721691 5.371546 16 17 18 19 20 16 H 0.000000 17 H 1.815839 0.000000 18 H 1.815426 1.804925 0.000000 19 C 4.786203 3.973539 4.849647 0.000000 20 H 4.610548 3.902937 5.050287 1.092739 0.000000 21 C 4.913948 4.538140 4.915647 1.477681 2.208158 22 H 5.826066 5.577104 5.939642 2.217936 2.764449 21 22 21 C 0.000000 22 H 1.089025 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636418 0.7011474 0.5619094 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.6769457868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000311 0.000011 0.000070 Rot= 1.000000 -0.000026 0.000011 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212620166140 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.89D-05 Max=9.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.22D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.92D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.32D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.72D-08 NDo= 69 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 0.000194075 -0.001170098 0.001532727 2 6 -0.001264073 0.000087718 -0.001304507 3 1 -0.000005833 -0.000233102 0.000166282 4 1 -0.000129711 0.000022614 -0.000250197 5 6 -0.001991939 0.000045370 -0.000632403 6 6 0.001095498 -0.000108839 0.000095281 7 8 -0.002911971 0.001149249 -0.000325448 8 8 0.003185726 0.000902385 -0.001677992 9 8 0.000855018 -0.000103863 0.000030202 10 8 -0.002256984 -0.001090655 0.000010120 11 6 0.001028198 0.000204487 -0.000766579 12 1 0.000076912 0.000039698 -0.000061023 13 1 0.000113050 -0.000025575 -0.000088736 14 1 0.000086268 0.000052276 -0.000085566 15 6 0.000768166 0.000019605 0.000824136 16 1 0.000150385 -0.000106436 0.000098860 17 1 0.000053522 0.000167664 0.000077213 18 1 0.000123004 0.000002314 0.000086148 19 6 0.000381795 -0.000112965 0.001532715 20 1 0.000073636 0.000074646 0.000112558 21 6 0.000269916 0.000138066 0.000558778 22 1 0.000105340 0.000045441 0.000067430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185726 RMS 0.000866816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.002895468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 9.55017 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677645 1.396509 0.191356 2 6 0 -2.307537 1.120201 0.111094 3 1 0 0.419479 1.808113 1.180250 4 1 0 -3.340111 1.326402 0.390639 5 6 0 -1.795467 -0.217136 0.534539 6 6 0 1.885076 0.559047 0.257850 7 8 0 -1.359177 -0.597052 1.592442 8 8 0 2.740898 0.548503 1.108828 9 8 0 1.848318 -0.389589 -0.750839 10 8 0 -1.889197 -1.036139 -0.569870 11 6 0 2.833663 -1.451836 -0.663918 12 1 0 3.842375 -1.026106 -0.643660 13 1 0 2.647328 -2.040164 0.240686 14 1 0 2.649692 -2.027804 -1.575908 15 6 0 -1.442352 -2.410192 -0.435285 16 1 0 -1.922802 -2.903804 -1.286814 17 1 0 -0.350257 -2.423584 -0.516224 18 1 0 -1.770302 -2.831178 0.520764 19 6 0 -0.142235 1.521205 -0.858808 20 1 0 0.104916 1.202378 -1.874535 21 6 0 -1.531450 1.950770 -0.596274 22 1 0 -1.858394 2.920769 -0.968342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.999016 0.000000 3 H 1.101807 3.008809 0.000000 4 H 4.023305 1.089437 3.871698 0.000000 5 C 2.972862 1.493315 3.069945 2.188410 0.000000 6 C 1.470936 4.232544 2.135172 5.282900 3.771659 7 O 3.175842 2.458198 3.019659 3.011329 1.205755 8 O 2.412029 5.177741 2.642102 6.172487 4.636230 9 O 2.334171 4.504834 3.255852 5.582776 3.867701 10 O 3.617446 2.299678 4.059885 2.934166 1.378140 11 C 3.673280 5.800686 4.456064 6.851729 4.938586 12 H 4.072080 6.557263 4.803713 7.628379 5.816171 13 H 3.961415 5.878383 4.544813 6.870639 4.811259 14 H 4.328754 6.109830 5.223458 7.141130 5.243276 15 C 4.402049 3.675697 4.885741 4.271507 2.423787 16 H 5.238321 4.277240 5.811613 4.766263 3.248343 17 H 4.018751 4.096691 4.623610 4.880985 2.839216 18 H 4.896355 4.008721 5.172338 4.445977 2.614200 19 C 1.338132 2.406252 2.134385 3.438819 2.774243 20 H 2.152582 3.125605 3.130107 4.124876 3.380845 21 C 2.409910 1.338852 2.642445 2.152925 2.459321 22 H 3.178012 2.146848 3.323125 2.565993 3.479807 6 7 8 9 10 6 C 0.000000 7 O 3.693627 0.000000 8 O 1.206941 4.284483 0.000000 9 O 1.385176 3.977692 2.266070 0.000000 10 O 4.180295 2.269210 5.173673 3.797341 0.000000 11 C 2.406891 4.837533 2.674433 1.451492 4.742052 12 H 2.675154 5.678061 2.600742 2.095925 5.732055 13 H 2.708730 4.467874 2.731963 2.084691 4.716474 14 H 3.261764 5.306272 3.722027 2.001671 4.753632 15 C 4.513158 2.721410 5.351425 3.874394 1.451140 16 H 5.373756 3.732144 6.277550 4.563978 2.000828 17 H 3.806834 2.966582 4.585775 3.004316 2.072732 18 H 4.992448 2.511740 5.667362 4.546729 2.103755 19 C 2.506523 3.460721 3.623561 2.761357 3.110525 20 H 2.851299 4.171504 4.034403 2.614670 3.269494 21 C 3.786696 3.363266 4.809021 4.113880 3.008372 22 H 4.592912 4.379714 5.576358 4.974484 3.977040 11 12 13 14 15 11 C 0.000000 12 H 1.095059 0.000000 13 H 1.095061 1.799588 0.000000 14 H 1.094217 1.815208 1.816638 0.000000 15 C 4.388055 5.466942 4.161652 4.265216 0.000000 16 H 5.012003 6.097267 4.895429 4.664617 1.095257 17 H 3.332185 4.421238 3.115356 3.206130 1.095172 18 H 4.950005 6.009684 4.496621 4.957599 1.094902 19 C 4.211048 4.734152 4.655523 4.572149 4.162398 20 H 3.994560 4.522145 4.631641 4.123000 4.185229 21 C 5.535027 6.143455 5.838685 5.854116 4.364842 22 H 6.420884 6.941326 6.809856 6.721633 5.373676 16 17 18 19 20 16 H 0.000000 17 H 1.815852 0.000000 18 H 1.815453 1.804994 0.000000 19 C 4.788978 3.965097 4.847377 0.000000 20 H 4.617119 3.898691 5.052076 1.092902 0.000000 21 C 4.919034 4.531732 4.916488 1.477623 2.207201 22 H 5.833629 5.571445 5.942230 2.217201 2.762000 21 22 21 C 0.000000 22 H 1.089140 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652669 0.6988677 0.5602231 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5289575765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000313 0.000018 0.000060 Rot= 1.000000 -0.000028 0.000010 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212960060275 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=3.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.86D-05 Max=9.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.90D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.29D-07 Max=6.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.29D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.70D-08 NDo= 69 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 0.000170037 -0.001165733 0.001488314 2 6 -0.001171095 0.000088940 -0.001261593 3 1 -0.000010894 -0.000234438 0.000160439 4 1 -0.000119619 0.000023523 -0.000241375 5 6 -0.001908877 0.000041060 -0.000601168 6 6 0.001048685 -0.000110530 0.000109048 7 8 -0.002872361 0.001070280 -0.000285835 8 8 0.003077377 0.000926551 -0.001645843 9 8 0.000773875 -0.000143953 0.000087941 10 8 -0.002147535 -0.001042404 0.000014282 11 6 0.001029656 0.000234838 -0.000783841 12 1 0.000074728 0.000047145 -0.000062690 13 1 0.000117648 -0.000026567 -0.000092341 14 1 0.000087814 0.000057033 -0.000088347 15 6 0.000693193 0.000024576 0.000802028 16 1 0.000139380 -0.000100163 0.000096745 17 1 0.000046595 0.000157991 0.000073912 18 1 0.000113657 0.000004776 0.000084094 19 6 0.000397013 -0.000093220 0.001462577 20 1 0.000077332 0.000080351 0.000107542 21 6 0.000281950 0.000118716 0.000514560 22 1 0.000101441 0.000041229 0.000061552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077377 RMS 0.000838492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.002968663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 9.72703 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678294 1.391636 0.197490 2 6 0 -2.312312 1.120485 0.105951 3 1 0 0.418659 1.796621 1.188654 4 1 0 -3.346420 1.327638 0.378986 5 6 0 -1.803304 -0.216965 0.532072 6 6 0 1.889306 0.558565 0.258233 7 8 0 -1.368143 -0.593806 1.591622 8 8 0 2.750495 0.551454 1.103781 9 8 0 1.850628 -0.390104 -0.750486 10 8 0 -1.895799 -1.039291 -0.569833 11 6 0 2.837988 -1.450790 -0.667237 12 1 0 3.846088 -1.023575 -0.646836 13 1 0 2.653302 -2.041580 0.236076 14 1 0 2.654116 -2.024885 -1.580435 15 6 0 -1.439611 -2.410104 -0.431943 16 1 0 -1.916386 -2.908991 -1.282420 17 1 0 -0.347395 -2.416025 -0.512605 18 1 0 -1.764887 -2.831052 0.525048 19 6 0 -0.140543 1.520854 -0.852827 20 1 0 0.108882 1.206444 -1.869542 21 6 0 -1.530163 1.951303 -0.594267 22 1 0 -1.853448 2.922972 -0.965515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004269 0.000000 3 H 1.101740 3.014566 0.000000 4 H 4.029313 1.089421 3.879604 0.000000 5 C 2.976218 1.493131 3.069650 2.188707 0.000000 6 C 1.471138 4.241762 2.135713 5.293287 3.783095 7 O 3.173876 2.457126 3.011509 3.012642 1.205828 8 O 2.412734 5.191481 2.644826 6.188712 4.653429 9 O 2.334014 4.510592 3.254623 5.588887 3.876359 10 O 3.622726 2.301044 4.060960 2.933754 1.378031 11 C 3.673066 5.808173 4.454567 6.860113 4.949976 12 H 4.071984 6.564265 4.803104 7.636274 5.827185 13 H 3.960949 5.888371 4.542337 6.882494 4.824746 14 H 4.328684 6.115772 5.221976 7.147389 5.253557 15 C 4.397151 3.676411 4.876068 4.273668 2.423109 16 H 5.236210 4.280305 5.805294 4.770146 3.248411 17 H 4.006814 4.092727 4.607333 4.878944 2.836704 18 H 4.889532 4.011230 5.159807 4.451661 2.614379 19 C 1.338043 2.407516 2.134573 3.439817 2.775380 20 H 2.152010 3.126043 3.129990 4.124279 3.383829 21 C 2.411926 1.338777 2.645873 2.152899 2.458584 22 H 3.179197 2.146522 3.327399 2.565490 3.479150 6 7 8 9 10 6 C 0.000000 7 O 3.703628 0.000000 8 O 1.206916 4.302648 0.000000 9 O 1.385274 3.985906 2.265965 0.000000 10 O 4.191165 2.269089 5.188400 3.806546 0.000000 11 C 2.407073 4.850608 2.674536 1.451504 4.752637 12 H 2.674194 5.690659 2.597249 2.096161 5.742425 13 H 2.710154 4.483924 2.736089 2.084457 4.727409 14 H 3.261878 5.318693 3.721804 2.001728 4.763868 15 C 4.513428 2.720085 5.355956 3.873957 1.451292 16 H 5.374091 3.731055 6.280797 4.562690 2.000995 17 H 3.800686 2.964824 4.584273 2.998708 2.072734 18 H 4.991375 2.510031 5.671416 4.545015 2.103879 19 C 2.506141 3.457473 3.623003 2.761702 3.116946 20 H 2.849050 4.171589 4.030853 2.614371 3.278920 21 C 3.789360 3.358861 4.813208 4.115378 3.012963 22 H 4.593059 4.375180 5.576950 4.974223 3.982197 11 12 13 14 15 11 C 0.000000 12 H 1.095078 0.000000 13 H 1.095041 1.799612 0.000000 14 H 1.094223 1.815221 1.816587 0.000000 15 C 4.390160 5.468753 4.163412 4.269196 0.000000 16 H 5.010875 6.096300 4.892881 4.664756 1.095223 17 H 3.332005 4.420660 3.115272 3.209723 1.095207 18 H 4.951073 6.010269 4.497463 4.960902 1.094912 19 C 4.211503 4.733897 4.656417 4.572942 4.161388 20 H 3.994302 4.520477 4.632209 4.123505 4.188549 21 C 5.537175 6.144651 5.842428 5.855834 4.365366 22 H 6.420930 6.939849 6.811857 6.721425 5.375654 16 17 18 19 20 16 H 0.000000 17 H 1.815864 0.000000 18 H 1.815479 1.805063 0.000000 19 C 4.791836 3.956963 4.845216 0.000000 20 H 4.624201 3.895093 5.054350 1.093058 0.000000 21 C 4.923940 4.525391 4.917203 1.477559 2.206266 22 H 5.840906 5.565808 5.944612 2.216456 2.759433 21 22 21 C 0.000000 22 H 1.089256 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2668843 0.6965932 0.5585519 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3813775787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000314 0.000023 0.000051 Rot= 1.000000 -0.000031 0.000009 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213289016363 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=3.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.83D-05 Max=9.26D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.87D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.26D-07 Max=6.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.29D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.67D-08 NDo= 69 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 0.000146927 -0.001161063 0.001444411 2 6 -0.001084672 0.000089617 -0.001219274 3 1 -0.000015468 -0.000235430 0.000154520 4 1 -0.000110235 0.000024175 -0.000232780 5 6 -0.001828241 0.000037638 -0.000571077 6 6 0.001003528 -0.000112580 0.000121191 7 8 -0.002830702 0.000997472 -0.000248169 8 8 0.002970461 0.000948435 -0.001614983 9 8 0.000700121 -0.000182416 0.000141419 10 8 -0.002037331 -0.000993174 0.000016479 11 6 0.001030998 0.000262688 -0.000797950 12 1 0.000072628 0.000053981 -0.000064074 13 1 0.000121925 -0.000027290 -0.000095574 14 1 0.000089205 0.000061362 -0.000090645 15 6 0.000619393 0.000027513 0.000779766 16 1 0.000128379 -0.000094226 0.000094555 17 1 0.000040034 0.000148109 0.000070692 18 1 0.000104326 0.000007054 0.000082030 19 6 0.000409100 -0.000075743 0.001396596 20 1 0.000080404 0.000085343 0.000103047 21 6 0.000291573 0.000101181 0.000473740 22 1 0.000097646 0.000037354 0.000056080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970461 RMS 0.000811284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003049123 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 9.90390 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678869 1.386622 0.203638 2 6 0 -2.316883 1.120784 0.100819 3 1 0 0.417577 1.784725 1.197078 4 1 0 -3.352465 1.328943 0.367382 5 6 0 -1.811055 -0.216802 0.529652 6 6 0 1.893480 0.558057 0.258673 7 8 0 -1.377265 -0.590681 1.590894 8 8 0 2.760066 0.554570 1.098670 9 8 0 1.852784 -0.390758 -0.749956 10 8 0 -1.902260 -1.042390 -0.569790 11 6 0 2.842461 -1.449595 -0.670720 12 1 0 3.849832 -1.020621 -0.650184 13 1 0 2.659682 -2.043092 0.231179 14 1 0 2.658755 -2.021668 -1.585228 15 6 0 -1.437096 -2.410003 -0.428589 16 1 0 -1.910310 -2.914037 -1.277977 17 1 0 -0.344814 -2.408722 -0.509029 18 1 0 -1.759770 -2.830801 0.529360 19 6 0 -0.138753 1.520564 -0.846927 20 1 0 0.113128 1.210875 -1.864647 21 6 0 -1.528798 1.951781 -0.592361 22 1 0 -1.848529 2.925042 -0.962861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009281 0.000000 3 H 1.101673 3.019913 0.000000 4 H 4.035070 1.089410 3.887074 0.000000 5 C 2.979426 1.492949 3.068936 2.188973 0.000000 6 C 1.471335 4.250733 2.136260 5.303396 3.794393 7 O 3.172049 2.456079 3.003182 3.013860 1.205900 8 O 2.413457 5.204971 2.647682 6.204633 4.670541 9 O 2.333773 4.516049 3.253227 5.594678 3.884761 10 O 3.627742 2.302379 4.061532 2.933360 1.377928 11 C 3.672840 5.815578 4.453039 6.868408 4.961440 12 H 4.071712 6.570997 4.802366 7.643884 5.838132 13 H 3.960721 5.898585 4.540063 6.894568 4.838585 14 H 4.328560 6.121661 5.220415 7.153603 5.263978 15 C 4.392195 3.677058 4.866040 4.275737 2.422437 16 H 5.233994 4.283242 5.798561 4.773876 3.248453 17 H 3.995054 4.088812 4.590973 4.876904 2.834296 18 H 4.882593 4.013608 5.146821 4.457172 2.614502 19 C 1.337958 2.408796 2.134770 3.440815 2.776690 20 H 2.151454 3.126679 3.129881 4.123860 3.387242 21 C 2.413879 1.338705 2.649222 2.152857 2.457913 22 H 3.180440 2.146186 3.331801 2.564937 3.478532 6 7 8 9 10 6 C 0.000000 7 O 3.713783 0.000000 8 O 1.206888 4.321041 0.000000 9 O 1.385366 3.994091 2.265883 0.000000 10 O 4.201835 2.268968 5.203011 3.815421 0.000000 11 C 2.407282 4.864023 2.674735 1.451508 4.763232 12 H 2.673118 5.703492 2.593705 2.096398 5.752695 13 H 2.711789 4.500584 2.740522 2.084207 4.738593 14 H 3.261993 5.331504 3.721636 2.001783 4.774197 15 C 4.513806 2.718791 5.360726 3.873491 1.451441 16 H 5.374527 3.729951 6.284273 4.561426 2.001164 17 H 3.794878 2.963259 4.583238 2.993268 2.072726 18 H 4.990378 2.508247 5.675718 4.543237 2.104008 19 C 2.505742 3.454597 3.622381 2.762023 3.123378 20 H 2.846808 4.172247 4.027192 2.614224 3.288715 21 C 3.791927 3.354651 4.817276 4.116724 3.017456 22 H 4.593190 4.370820 5.577473 4.973889 3.987218 11 12 13 14 15 11 C 0.000000 12 H 1.095096 0.000000 13 H 1.095020 1.799640 0.000000 14 H 1.094231 1.815231 1.816534 0.000000 15 C 4.392678 5.470932 4.165754 4.273712 0.000000 16 H 5.010208 6.095767 4.890901 4.665520 1.095190 17 H 3.332385 4.420611 3.115860 3.213945 1.095241 18 H 4.952621 6.011299 4.498995 4.964831 1.094923 19 C 4.211950 4.733406 4.657595 4.573680 4.160536 20 H 3.994098 4.518568 4.633112 4.124031 4.192400 21 C 5.539260 6.145582 5.846417 5.857447 4.365821 22 H 6.420918 6.938108 6.814107 6.721078 5.377493 16 17 18 19 20 16 H 0.000000 17 H 1.815875 0.000000 18 H 1.815505 1.805133 0.000000 19 C 4.794778 3.949167 4.843165 0.000000 20 H 4.631779 3.892158 5.057091 1.093209 0.000000 21 C 4.928671 4.519153 4.917794 1.477490 2.205351 22 H 5.847902 5.560230 5.946792 2.215702 2.756753 21 22 21 C 0.000000 22 H 1.089374 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2684940 0.6943248 0.5568961 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2342432766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000314 0.000029 0.000042 Rot= 1.000000 -0.000034 0.000008 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213607497219 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.81D-05 Max=9.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.23D-07 Max=6.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.28D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.64D-08 NDo= 69 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 0.000124767 -0.001156056 0.001400933 2 6 -0.001004313 0.000089878 -0.001177470 3 1 -0.000019583 -0.000236095 0.000148535 4 1 -0.000101507 0.000024609 -0.000224388 5 6 -0.001750070 0.000035009 -0.000542102 6 6 0.000959981 -0.000114923 0.000131700 7 8 -0.002787306 0.000930185 -0.000212492 8 8 0.002864903 0.000968040 -0.001585279 9 8 0.000633534 -0.000219179 0.000190646 10 8 -0.001927180 -0.000943232 0.000016954 11 6 0.001032125 0.000288185 -0.000808967 12 1 0.000070601 0.000060223 -0.000065180 13 1 0.000125878 -0.000027740 -0.000098440 14 1 0.000090439 0.000065277 -0.000092472 15 6 0.000547112 0.000028609 0.000757521 16 1 0.000117456 -0.000088628 0.000092313 17 1 0.000033847 0.000138105 0.000067580 18 1 0.000095061 0.000009147 0.000079968 19 6 0.000418351 -0.000060282 0.001334463 20 1 0.000082901 0.000089690 0.000099027 21 6 0.000299044 0.000085376 0.000436144 22 1 0.000093959 0.000033802 0.000051006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864903 RMS 0.000785140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003139831 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.08076 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679369 1.381467 0.209792 2 6 0 -2.321255 1.121098 0.095702 3 1 0 0.416241 1.772429 1.205508 4 1 0 -3.358251 1.330310 0.355834 5 6 0 -1.818714 -0.216645 0.527279 6 6 0 1.897593 0.557522 0.259168 7 8 0 -1.386535 -0.587672 1.590260 8 8 0 2.769602 0.557849 1.093495 9 8 0 1.854795 -0.391552 -0.749251 10 8 0 -1.908561 -1.045424 -0.569746 11 6 0 2.847086 -1.448252 -0.674360 12 1 0 3.853609 -1.017251 -0.653696 13 1 0 2.666467 -2.044692 0.226006 14 1 0 2.663609 -2.018159 -1.590275 15 6 0 -1.434816 -2.409896 -0.425227 16 1 0 -1.904597 -2.918940 -1.273489 17 1 0 -0.342517 -2.401705 -0.505498 18 1 0 -1.754973 -2.830426 0.533698 19 6 0 -0.136871 1.520330 -0.841107 20 1 0 0.117637 1.215656 -1.859841 21 6 0 -1.527362 1.952206 -0.590551 22 1 0 -1.843640 2.926985 -0.960375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.014059 0.000000 3 H 1.101607 3.024861 0.000000 4 H 4.040584 1.089404 3.894125 0.000000 5 C 2.982478 1.492769 3.067806 2.189209 0.000000 6 C 1.471528 4.259462 2.136811 5.313233 3.805543 7 O 3.170356 2.455055 2.994681 3.014984 1.205972 8 O 2.414198 5.218205 2.650672 6.220244 4.687547 9 O 2.333450 4.521222 3.251667 5.600168 3.892916 10 O 3.632473 2.303682 4.061592 2.932987 1.377828 11 C 3.672605 5.822911 4.451482 6.876621 4.972975 12 H 4.071272 6.577467 4.801505 7.651217 5.849010 13 H 3.960731 5.909024 4.537990 6.906861 4.852769 14 H 4.328384 6.127505 5.218776 7.159776 5.274534 15 C 4.387193 3.677643 4.855673 4.277710 2.421776 16 H 5.231682 4.286046 5.791430 4.777440 3.248467 17 H 3.983501 4.084970 4.574565 4.874882 2.832008 18 H 4.875549 4.015850 5.133398 4.462495 2.614566 19 C 1.337879 2.410089 2.134976 3.441811 2.778157 20 H 2.150911 3.127505 3.129781 4.123611 3.391060 21 C 2.415772 1.338637 2.652498 2.152802 2.457304 22 H 3.181743 2.145844 3.336332 2.564337 3.477951 6 7 8 9 10 6 C 0.000000 7 O 3.724080 0.000000 8 O 1.206857 4.339640 0.000000 9 O 1.385453 4.002249 2.265822 0.000000 10 O 4.212284 2.268848 5.217477 3.823954 0.000000 11 C 2.407517 4.877771 2.675024 1.451504 4.773824 12 H 2.671933 5.716553 2.590113 2.096636 5.762850 13 H 2.713629 4.517845 2.745249 2.083941 4.750015 14 H 3.262108 5.344695 3.721515 2.001837 4.784604 15 C 4.514301 2.717539 5.365740 3.873016 1.451587 16 H 5.375078 3.728840 6.287989 4.560213 2.001333 17 H 3.789436 2.961906 4.582687 2.988028 2.072708 18 H 4.989468 2.506395 5.680279 4.541420 2.104142 19 C 2.505324 3.452083 3.621691 2.762330 3.129795 20 H 2.844570 4.173455 4.023409 2.614239 3.298834 21 C 3.794402 3.350634 4.821219 4.117933 3.021842 22 H 4.593306 4.366635 5.577920 4.973498 3.992097 11 12 13 14 15 11 C 0.000000 12 H 1.095115 0.000000 13 H 1.094999 1.799672 0.000000 14 H 1.094239 1.815240 1.816477 0.000000 15 C 4.395625 5.473491 4.168693 4.278772 0.000000 16 H 5.010027 6.095695 4.889521 4.666933 1.095156 17 H 3.333340 4.421103 3.117136 3.218796 1.095275 18 H 4.954670 6.012795 4.501242 4.969397 1.094934 19 C 4.212396 4.732692 4.659058 4.574369 4.159844 20 H 3.993953 4.516430 4.634345 4.124584 4.196768 21 C 5.541293 6.146259 5.850655 5.858966 4.366215 22 H 6.420857 6.936115 6.816607 6.720604 5.379203 16 17 18 19 20 16 H 0.000000 17 H 1.815884 0.000000 18 H 1.815529 1.805204 0.000000 19 C 4.797804 3.941736 4.841221 0.000000 20 H 4.639841 3.889895 5.060285 1.093353 0.000000 21 C 4.933231 4.513051 4.918263 1.477416 2.204456 22 H 5.854622 5.554747 5.948773 2.214940 2.753960 21 22 21 C 0.000000 22 H 1.089493 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2700960 0.6920632 0.5552559 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.0875874137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000313 0.000034 0.000033 Rot= 1.000000 -0.000036 0.000007 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213915942419 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.78D-05 Max=9.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.19D-07 Max=6.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.28D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.61D-08 NDo= 69 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 0.000103585 -0.001150667 0.001357802 2 6 -0.000929558 0.000089844 -0.001136119 3 1 -0.000023264 -0.000236448 0.000142491 4 1 -0.000093387 0.000024864 -0.000216178 5 6 -0.001674391 0.000033070 -0.000514195 6 6 0.000918018 -0.000117491 0.000140599 7 8 -0.002742471 0.000867837 -0.000178850 8 8 0.002760633 0.000985383 -0.001556587 9 8 0.000573870 -0.000254184 0.000235650 10 8 -0.001817841 -0.000892865 0.000015940 11 6 0.001032955 0.000311462 -0.000816984 12 1 0.000068638 0.000065892 -0.000066011 13 1 0.000129507 -0.000027916 -0.000100942 14 1 0.000091514 0.000068791 -0.000093844 15 6 0.000476666 0.000028059 0.000735445 16 1 0.000106680 -0.000083366 0.000090035 17 1 0.000028038 0.000128061 0.000064595 18 1 0.000085910 0.000011054 0.000077915 19 6 0.000425044 -0.000046601 0.001275876 20 1 0.000084869 0.000093449 0.000095437 21 6 0.000304605 0.000071219 0.000401610 22 1 0.000090380 0.000030553 0.000046315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760633 RMS 0.000760016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003244067 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.25762 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679791 1.376171 0.215948 2 6 0 -2.325433 1.121424 0.090608 3 1 0 0.414659 1.759741 1.213931 4 1 0 -3.363787 1.331732 0.344354 5 6 0 -1.826277 -0.216490 0.524955 6 6 0 1.901643 0.556956 0.259711 7 8 0 -1.395946 -0.584775 1.589719 8 8 0 2.779092 0.561291 1.088255 9 8 0 1.856674 -0.392488 -0.748377 10 8 0 -1.914688 -1.048384 -0.569707 11 6 0 2.851864 -1.446763 -0.678148 12 1 0 3.857421 -1.013471 -0.657364 13 1 0 2.673656 -2.046371 0.220567 14 1 0 2.668677 -2.014365 -1.595563 15 6 0 -1.432783 -2.409791 -0.421859 16 1 0 -1.899269 -2.923702 -1.268960 17 1 0 -0.340510 -2.395004 -0.502011 18 1 0 -1.750517 -2.829929 0.538056 19 6 0 -0.134907 1.520150 -0.835364 20 1 0 0.122395 1.220772 -1.855116 21 6 0 -1.525861 1.952581 -0.588833 22 1 0 -1.838783 2.928807 -0.958050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.018605 0.000000 3 H 1.101541 3.029424 0.000000 4 H 4.045861 1.089401 3.900771 0.000000 5 C 2.985369 1.492592 3.066264 2.189417 0.000000 6 C 1.471716 4.267949 2.137370 5.322799 3.816537 7 O 3.168792 2.454057 2.986011 3.016012 1.206043 8 O 2.414956 5.231178 2.653793 6.235538 4.704431 9 O 2.333051 4.526129 3.249946 5.605373 3.900830 10 O 3.636900 2.304950 4.061132 2.932635 1.377733 11 C 3.672365 5.830178 4.449899 6.884756 4.984578 12 H 4.070674 6.583686 4.800527 7.658280 5.859818 13 H 3.960974 5.919688 4.536114 6.919366 4.867290 14 H 4.328160 6.133309 5.217061 7.165910 5.285220 15 C 4.382154 3.678169 4.844982 4.279586 2.421128 16 H 5.229284 4.288716 5.783914 4.780828 3.248454 17 H 3.972183 4.081223 4.558140 4.872894 2.829855 18 H 4.868411 4.017951 5.119557 4.467615 2.614569 19 C 1.337804 2.411392 2.135190 3.442804 2.779769 20 H 2.150382 3.128510 3.129689 4.123523 3.395258 21 C 2.417607 1.338573 2.655704 2.152734 2.456755 22 H 3.183107 2.145494 3.340991 2.563697 3.477406 6 7 8 9 10 6 C 0.000000 7 O 3.734510 0.000000 8 O 1.206823 4.358426 0.000000 9 O 1.385535 4.010387 2.265781 0.000000 10 O 4.222491 2.268733 5.231774 3.832140 0.000000 11 C 2.407777 4.891843 2.675398 1.451493 4.784400 12 H 2.670643 5.729836 2.586475 2.096876 5.772880 13 H 2.715667 4.535692 2.750254 2.083661 4.761661 14 H 3.262219 5.358256 3.721434 2.001889 4.795074 15 C 4.514922 2.716337 5.371001 3.872551 1.451730 16 H 5.375756 3.727729 6.291956 4.559075 2.001502 17 H 3.784380 2.960778 4.582634 2.983016 2.072680 18 H 4.988660 2.504482 5.685107 4.539587 2.104280 19 C 2.504889 3.449921 3.620927 2.762634 3.136170 20 H 2.842335 4.175194 4.019501 2.614422 3.309237 21 C 3.796785 3.346811 4.825032 4.119023 3.026111 22 H 4.593409 4.362624 5.578285 4.973064 3.996827 11 12 13 14 15 11 C 0.000000 12 H 1.095135 0.000000 13 H 1.094978 1.799707 0.000000 14 H 1.094249 1.815246 1.816419 0.000000 15 C 4.399011 5.476443 4.172245 4.284380 0.000000 16 H 5.010357 6.096107 4.888768 4.669014 1.095124 17 H 3.334881 4.422148 3.119112 3.224274 1.095309 18 H 4.957237 6.014774 4.504227 4.974609 1.094946 19 C 4.212848 4.731765 4.660804 4.575017 4.159315 20 H 3.993870 4.514075 4.635905 4.125170 4.201641 21 C 5.543284 6.146697 5.855143 5.860402 4.366559 22 H 6.420758 6.933881 6.819358 6.720013 5.380796 16 17 18 19 20 16 H 0.000000 17 H 1.815892 0.000000 18 H 1.815551 1.805275 0.000000 19 C 4.800917 3.934695 4.839386 0.000000 20 H 4.648373 3.888317 5.063916 1.093492 0.000000 21 C 4.937626 4.507115 4.918613 1.477338 2.203580 22 H 5.861074 5.549392 5.950560 2.214173 2.751060 21 22 21 C 0.000000 22 H 1.089614 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716902 0.6898094 0.5536314 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9414361861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000312 0.000038 0.000025 Rot= 1.000000 -0.000039 0.000006 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214214769537 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=3.58D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.75D-05 Max=9.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.16D-07 Max=6.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.27D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.58D-08 NDo= 69 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 0.000083422 -0.001144836 0.001314938 2 6 -0.000859988 0.000089618 -0.001095180 3 1 -0.000026534 -0.000236498 0.000136396 4 1 -0.000085831 0.000024975 -0.000208131 5 6 -0.001601231 0.000031722 -0.000487319 6 6 0.000877610 -0.000120215 0.000147915 7 8 -0.002696464 0.000809901 -0.000147273 8 8 0.002657608 0.001000484 -0.001528744 9 8 0.000520868 -0.000287376 0.000276485 10 8 -0.001710008 -0.000842371 0.000013669 11 6 0.001033415 0.000332633 -0.000822117 12 1 0.000066731 0.000071005 -0.000066579 13 1 0.000132808 -0.000027824 -0.000103087 14 1 0.000092429 0.000071917 -0.000094780 15 6 0.000408335 0.000026066 0.000713666 16 1 0.000096114 -0.000078435 0.000087736 17 1 0.000022603 0.000118057 0.000061756 18 1 0.000076917 0.000012779 0.000075878 19 6 0.000429444 -0.000034500 0.001220550 20 1 0.000086351 0.000096673 0.000092236 21 6 0.000308486 0.000058634 0.000369986 22 1 0.000086914 0.000027589 0.000041998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696464 RMS 0.000735869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003364964 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.43448 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680136 1.370733 0.222097 2 6 0 -2.329424 1.121764 0.085543 3 1 0 0.412840 1.746669 1.222333 4 1 0 -3.369077 1.333204 0.332953 5 6 0 -1.833738 -0.216337 0.522681 6 6 0 1.905628 0.556359 0.260298 7 8 0 -1.405490 -0.581986 1.589271 8 8 0 2.788523 0.564893 1.082950 9 8 0 1.858432 -0.393567 -0.747337 10 8 0 -1.920627 -1.051263 -0.569677 11 6 0 2.856796 -1.445132 -0.682074 12 1 0 3.861270 -1.009290 -0.661178 13 1 0 2.681248 -2.048119 0.214875 14 1 0 2.673956 -2.010296 -1.601075 15 6 0 -1.431003 -2.409693 -0.418488 16 1 0 -1.894346 -2.928325 -1.264395 17 1 0 -0.338794 -2.388645 -0.498568 18 1 0 -1.746419 -2.829312 0.542430 19 6 0 -0.132868 1.520019 -0.829696 20 1 0 0.127383 1.226210 -1.850462 21 6 0 -1.524300 1.952910 -0.587201 22 1 0 -1.833963 2.930514 -0.955880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.022926 0.000000 3 H 1.101475 3.033613 0.000000 4 H 4.050905 1.089403 3.907026 0.000000 5 C 2.988094 1.492417 3.064313 2.189598 0.000000 6 C 1.471901 4.276199 2.137934 5.332099 3.827369 7 O 3.167351 2.453082 2.977180 3.016945 1.206113 8 O 2.415728 5.243882 2.657045 6.250507 4.721177 9 O 2.332582 4.530789 3.248068 5.610313 3.908513 10 O 3.641009 2.306181 4.060147 2.932308 1.377642 11 C 3.672121 5.837385 4.448290 6.892818 4.996247 12 H 4.069926 6.589664 4.799437 7.665083 5.870555 13 H 3.961445 5.930574 4.534431 6.932079 4.882137 14 H 4.327890 6.139078 5.215272 7.172009 5.296030 15 C 4.377086 3.678640 4.833983 4.281364 2.420497 16 H 5.226808 4.291252 5.776028 4.784034 3.248415 17 H 3.961124 4.077592 4.541726 4.870955 2.827849 18 H 4.861189 4.019905 5.105318 4.472521 2.614508 19 C 1.337733 2.412701 2.135413 3.443792 2.781513 20 H 2.149866 3.129684 3.129606 4.123589 3.399815 21 C 2.419387 1.338511 2.658846 2.152654 2.456262 22 H 3.184531 2.145138 3.345776 2.563019 3.476897 6 7 8 9 10 6 C 0.000000 7 O 3.745063 0.000000 8 O 1.206786 4.377378 0.000000 9 O 1.385610 4.018510 2.265759 0.000000 10 O 4.232438 2.268622 5.245878 3.839976 0.000000 11 C 2.408060 4.906233 2.675850 1.451476 4.794950 12 H 2.669253 5.743333 2.582794 2.097118 5.782774 13 H 2.717895 4.554113 2.755520 2.083368 4.773521 14 H 3.262324 5.372174 3.721386 2.001940 4.805593 15 C 4.515674 2.715191 5.376511 3.872116 1.451869 16 H 5.376571 3.726621 6.296179 4.558036 2.001671 17 H 3.779729 2.959887 4.583088 2.978258 2.072642 18 H 4.987966 2.502515 5.690209 4.537764 2.104422 19 C 2.504435 3.448100 3.620084 2.762946 3.142480 20 H 2.840099 4.177444 4.015459 2.614783 3.319885 21 C 3.799081 3.343179 4.828710 4.120009 3.030254 22 H 4.593499 4.358788 5.578562 4.972603 4.001401 11 12 13 14 15 11 C 0.000000 12 H 1.095154 0.000000 13 H 1.094956 1.799746 0.000000 14 H 1.094259 1.815251 1.816358 0.000000 15 C 4.402848 5.479797 4.176421 4.290537 0.000000 16 H 5.011219 6.097023 4.888667 4.671778 1.095091 17 H 3.337018 4.423754 3.121797 3.230376 1.095343 18 H 4.960338 6.017252 4.507969 4.980473 1.094957 19 C 4.213313 4.730639 4.662830 4.575633 4.158952 20 H 3.993858 4.511516 4.637787 4.125797 4.207007 21 C 5.545241 6.146908 5.859880 5.861766 4.366861 22 H 6.420628 6.931420 6.822358 6.719316 5.382283 16 17 18 19 20 16 H 0.000000 17 H 1.815899 0.000000 18 H 1.815573 1.805346 0.000000 19 C 4.804117 3.928066 4.837660 0.000000 20 H 4.657363 3.887430 5.067970 1.093626 0.000000 21 C 4.941861 4.501375 4.918847 1.477255 2.202721 22 H 5.867267 5.544196 5.952158 2.213400 2.748055 21 22 21 C 0.000000 22 H 1.089735 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2732762 0.6875642 0.5520227 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.7958081035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000310 0.000042 0.000017 Rot= 1.000000 -0.000041 0.000005 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214504374808 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=3.58D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=9.02D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.13D-07 Max=6.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.27D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.55D-08 NDo= 69 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 0.000064328 -0.001138498 0.001272280 2 6 -0.000795217 0.000089295 -0.001054626 3 1 -0.000029409 -0.000236254 0.000130252 4 1 -0.000078801 0.000024973 -0.000200235 5 6 -0.001530617 0.000030852 -0.000461445 6 6 0.000838739 -0.000123014 0.000153714 7 8 -0.002649522 0.000755905 -0.000117780 8 8 0.002555798 0.001013369 -0.001501589 9 8 0.000474244 -0.000318713 0.000313214 10 8 -0.001604299 -0.000792044 0.000010370 11 6 0.001033442 0.000351802 -0.000824495 12 1 0.000064877 0.000075583 -0.000066894 13 1 0.000135784 -0.000027473 -0.000104882 14 1 0.000093186 0.000074666 -0.000095302 15 6 0.000342361 0.000022832 0.000692288 16 1 0.000085815 -0.000073821 0.000085430 17 1 0.000017534 0.000108166 0.000059076 18 1 0.000068120 0.000014324 0.000073861 19 6 0.000431800 -0.000023797 0.001168206 20 1 0.000087385 0.000099409 0.000089385 21 6 0.000310893 0.000047542 0.000341127 22 1 0.000083559 0.000024896 0.000038045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649522 RMS 0.000712655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003505288 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.61135 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680404 1.365156 0.228232 2 6 0 -2.333231 1.122116 0.080514 3 1 0 0.410793 1.733222 1.230698 4 1 0 -3.374128 1.334720 0.321643 5 6 0 -1.841094 -0.216182 0.520459 6 6 0 1.909545 0.555728 0.260924 7 8 0 -1.415160 -0.579301 1.588915 8 8 0 2.797883 0.568653 1.077581 9 8 0 1.860081 -0.394789 -0.746137 10 8 0 -1.926367 -1.054051 -0.569660 11 6 0 2.861885 -1.443361 -0.686131 12 1 0 3.865160 -1.004720 -0.665128 13 1 0 2.689239 -2.049923 0.208941 14 1 0 2.679444 -2.005962 -1.606796 15 6 0 -1.429483 -2.409609 -0.415117 16 1 0 -1.889843 -2.932812 -1.259797 17 1 0 -0.337369 -2.382651 -0.495168 18 1 0 -1.742696 -2.828579 0.546818 19 6 0 -0.130761 1.519935 -0.824102 20 1 0 0.132586 1.231956 -1.845873 21 6 0 -1.522685 1.953197 -0.585650 22 1 0 -1.829180 2.932111 -0.953856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.027026 0.000000 3 H 1.101409 3.037441 0.000000 4 H 4.055722 1.089408 3.912904 0.000000 5 C 2.990648 1.492244 3.061962 2.189753 0.000000 6 C 1.472083 4.284215 2.138506 5.341135 3.838033 7 O 3.166033 2.452132 2.968196 3.017783 1.206182 8 O 2.416512 5.256311 2.660426 6.265144 4.737770 9 O 2.332046 4.535220 3.246035 5.615007 3.915975 10 O 3.644785 2.307373 4.058633 2.932006 1.377554 11 C 3.671878 5.844541 4.446658 6.900812 5.007977 12 H 4.069038 6.595412 4.798242 7.671635 5.881219 13 H 3.962140 5.941678 4.532934 6.944994 4.897302 14 H 4.327577 6.144819 5.213410 7.178076 5.306957 15 C 4.371999 3.679061 4.822693 4.283043 2.419886 16 H 5.224263 4.293654 5.767787 4.787054 3.248348 17 H 3.950345 4.074097 4.525347 4.869079 2.825999 18 H 4.853898 4.021711 5.090701 4.477202 2.614382 19 C 1.337667 2.414014 2.135644 3.444773 2.783376 20 H 2.149362 3.131020 3.129529 4.123800 3.404708 21 C 2.421115 1.338452 2.661925 2.152565 2.455822 22 H 3.186016 2.144778 3.350686 2.562308 3.476420 6 7 8 9 10 6 C 0.000000 7 O 3.755731 0.000000 8 O 1.206748 4.396475 0.000000 9 O 1.385678 4.026627 2.265755 0.000000 10 O 4.242109 2.268517 5.259764 3.847462 0.000000 11 C 2.408366 4.920930 2.676374 1.451453 4.805465 12 H 2.667770 5.757036 2.579073 2.097360 5.792524 13 H 2.720303 4.573090 2.761029 2.083062 4.785583 14 H 3.262420 5.386438 3.721364 2.001991 4.816148 15 C 4.516566 2.714107 5.382269 3.871731 1.452003 16 H 5.377532 3.725520 6.300664 4.557119 2.001840 17 H 3.775496 2.959241 4.584053 2.973780 2.072593 18 H 4.987398 2.500499 5.695591 4.535974 2.104568 19 C 2.503962 3.446611 3.619157 2.763277 3.148706 20 H 2.837863 4.180184 4.011280 2.615332 3.330741 21 C 3.801290 3.339737 4.832247 4.120910 3.034264 22 H 4.593578 4.355126 5.578745 4.972129 4.005814 11 12 13 14 15 11 C 0.000000 12 H 1.095175 0.000000 13 H 1.094933 1.799787 0.000000 14 H 1.094270 1.815254 1.816296 0.000000 15 C 4.407144 5.483563 4.181231 4.297244 0.000000 16 H 5.012631 6.098460 4.889241 4.675237 1.095060 17 H 3.339754 4.425927 3.125194 3.237093 1.095375 18 H 4.963986 6.020242 4.512484 4.986990 1.094969 19 C 4.213798 4.729328 4.665134 4.576223 4.158757 20 H 3.993921 4.508768 4.639986 4.126471 4.212851 21 C 5.547175 6.146906 5.864866 5.863068 4.367132 22 H 6.420477 6.928745 6.825605 6.718526 5.383676 16 17 18 19 20 16 H 0.000000 17 H 1.815904 0.000000 18 H 1.815592 1.805416 0.000000 19 C 4.807406 3.921869 4.836044 0.000000 20 H 4.666797 3.887241 5.072435 1.093755 0.000000 21 C 4.945944 4.495857 4.918970 1.477168 2.201879 22 H 5.873211 5.539187 5.953575 2.212624 2.744949 21 22 21 C 0.000000 22 H 1.089857 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2748536 0.6853284 0.5504297 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6507127721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000307 0.000045 0.000010 Rot= 1.000000 -0.000043 0.000004 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214785133476 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=8.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.09D-07 Max=6.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.26D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.52D-08 NDo= 69 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 0.000046341 -0.001131581 0.001229748 2 6 -0.000734885 0.000088924 -0.001014434 3 1 -0.000031912 -0.000235712 0.000124081 4 1 -0.000072256 0.000024884 -0.000192477 5 6 -0.001462580 0.000030410 -0.000436546 6 6 0.000801382 -0.000125858 0.000157998 7 8 -0.002601853 0.000705427 -0.000090373 8 8 0.002455219 0.001024068 -0.001474928 9 8 0.000433707 -0.000348138 0.000345947 10 8 -0.001501269 -0.000742182 0.000006253 11 6 0.001032979 0.000369076 -0.000824258 12 1 0.000063067 0.000079644 -0.000066970 13 1 0.000138437 -0.000026875 -0.000106338 14 1 0.000093782 0.000077054 -0.000095435 15 6 0.000278943 0.000018552 0.000671390 16 1 0.000075836 -0.000069511 0.000083125 17 1 0.000012818 0.000098451 0.000056567 18 1 0.000059556 0.000015693 0.000071865 19 6 0.000432332 -0.000014327 0.001118610 20 1 0.000088010 0.000101692 0.000086843 21 6 0.000312024 0.000037850 0.000314887 22 1 0.000080321 0.000022460 0.000034445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601853 RMS 0.000690332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003664777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.78821 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680596 1.359440 0.234345 2 6 0 -2.336861 1.122482 0.075528 3 1 0 0.408529 1.719409 1.239013 4 1 0 -3.378945 1.336278 0.310435 5 6 0 -1.848342 -0.216023 0.518289 6 6 0 1.913394 0.555063 0.261584 7 8 0 -1.424948 -0.576719 1.588651 8 8 0 2.807162 0.572568 1.072150 9 8 0 1.861635 -0.396156 -0.744785 10 8 0 -1.931899 -1.056743 -0.569658 11 6 0 2.867131 -1.441453 -0.690308 12 1 0 3.869090 -0.999770 -0.669204 13 1 0 2.697626 -2.051774 0.202780 14 1 0 2.685139 -2.001372 -1.612709 15 6 0 -1.428229 -2.409544 -0.411747 16 1 0 -1.885771 -2.937164 -1.255170 17 1 0 -0.336235 -2.377041 -0.491806 18 1 0 -1.739362 -2.827733 0.551215 19 6 0 -0.128594 1.519895 -0.818580 20 1 0 0.137986 1.237998 -1.841340 21 6 0 -1.521019 1.953445 -0.584174 22 1 0 -1.824438 2.933607 -0.951972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.030911 0.000000 3 H 1.101343 3.040919 0.000000 4 H 4.060319 1.089416 3.918418 0.000000 5 C 2.993031 1.492074 3.059217 2.189883 0.000000 6 C 1.472262 4.291999 2.139086 5.349910 3.848523 7 O 3.164834 2.451207 2.959069 3.018525 1.206250 8 O 2.417306 5.268457 2.663931 6.279441 4.754193 9 O 2.331451 4.539444 3.243854 5.619475 3.923230 10 O 3.648217 2.308524 4.056589 2.931732 1.377469 11 C 3.671637 5.851649 4.445003 6.908743 5.019767 12 H 4.068018 6.600941 4.796948 7.677944 5.891810 13 H 3.963052 5.952995 4.531618 6.958102 4.912773 14 H 4.327223 6.150536 5.211476 7.184114 5.317995 15 C 4.366900 3.679437 4.811127 4.284626 2.419296 16 H 5.221656 4.295925 5.759204 4.789884 3.248256 17 H 3.939864 4.070754 4.509025 4.867279 2.824315 18 H 4.846547 4.023368 5.075727 4.481651 2.614190 19 C 1.337604 2.415328 2.135883 3.445747 2.785348 20 H 2.148870 3.132507 3.129461 4.124148 3.409916 21 C 2.422792 1.338396 2.664946 2.152465 2.455434 22 H 3.187560 2.144413 3.355716 2.561567 3.475976 6 7 8 9 10 6 C 0.000000 7 O 3.766506 0.000000 8 O 1.206707 4.415698 0.000000 9 O 1.385740 4.034744 2.265766 0.000000 10 O 4.251490 2.268418 5.273413 3.854601 0.000000 11 C 2.408690 4.935925 2.676963 1.451425 4.815937 12 H 2.666200 5.770938 2.575316 2.097603 5.802123 13 H 2.722880 4.592607 2.766762 2.082745 4.797838 14 H 3.262504 5.401033 3.721361 2.002042 4.826730 15 C 4.517601 2.713089 5.388272 3.871415 1.452133 16 H 5.378648 3.724430 6.305415 4.556344 2.002009 17 H 3.771693 2.958844 4.585531 2.969602 2.072533 18 H 4.986966 2.498438 5.701254 4.534244 2.104717 19 C 2.503472 3.445444 3.618142 2.763641 3.154827 20 H 2.835624 4.183396 4.006959 2.616077 3.341771 21 C 3.803416 3.336484 4.835636 4.121744 3.038135 22 H 4.593645 4.351637 5.578825 4.971658 4.010063 11 12 13 14 15 11 C 0.000000 12 H 1.095195 0.000000 13 H 1.094910 1.799832 0.000000 14 H 1.094283 1.815255 1.816231 0.000000 15 C 4.411905 5.487744 4.186684 4.304498 0.000000 16 H 5.014608 6.100432 4.890507 4.679397 1.095030 17 H 3.343094 4.428668 3.129306 3.244418 1.095407 18 H 4.968191 6.023754 4.517785 4.994161 1.094981 19 C 4.214309 4.727844 4.667709 4.576795 4.158732 20 H 3.994066 4.505846 4.642497 4.127200 4.219162 21 C 5.549095 6.146705 5.870096 5.864318 4.367380 22 H 6.420314 6.925870 6.829094 6.717654 5.384987 16 17 18 19 20 16 H 0.000000 17 H 1.815909 0.000000 18 H 1.815610 1.805487 0.000000 19 C 4.810785 3.916121 4.834541 0.000000 20 H 4.676662 3.887754 5.077295 1.093878 0.000000 21 C 4.949882 4.490585 4.918988 1.477078 2.201052 22 H 5.878915 5.534391 5.954817 2.211845 2.741746 21 22 21 C 0.000000 22 H 1.089980 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764219 0.6831026 0.5488524 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5061500564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000304 0.000048 0.000003 Rot= 1.000000 -0.000045 0.000003 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215057399846 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=8.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.63D-05 Max=1.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.06D-07 Max=6.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.26D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.50D-08 NDo= 69 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 0.000029510 -0.001124013 0.001187304 2 6 -0.000678674 0.000088570 -0.000974608 3 1 -0.000034057 -0.000234875 0.000117887 4 1 -0.000066165 0.000024730 -0.000184849 5 6 -0.001397125 0.000030297 -0.000412583 6 6 0.000765521 -0.000128674 0.000160850 7 8 -0.002553643 0.000658106 -0.000065054 8 8 0.002355892 0.001032613 -0.001448598 9 8 0.000398945 -0.000375617 0.000374775 10 8 -0.001401392 -0.000693063 0.000001523 11 6 0.001031980 0.000384537 -0.000821562 12 1 0.000061303 0.000083207 -0.000066822 13 1 0.000140768 -0.000026044 -0.000107461 14 1 0.000094220 0.000079092 -0.000095202 15 6 0.000218244 0.000013420 0.000651030 16 1 0.000066221 -0.000065486 0.000080832 17 1 0.000008440 0.000088971 0.000054236 18 1 0.000051253 0.000016891 0.000069891 19 6 0.000431252 -0.000005964 0.001071521 20 1 0.000088257 0.000103556 0.000084576 21 6 0.000312049 0.000029480 0.000291130 22 1 0.000077200 0.000020265 0.000031185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553643 RMS 0.000668858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003845122 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.96507 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680711 1.353587 0.240427 2 6 0 -2.340319 1.122862 0.070592 3 1 0 0.406058 1.705242 1.247261 4 1 0 -3.383533 1.337873 0.299343 5 6 0 -1.855479 -0.215860 0.516172 6 6 0 1.917173 0.554363 0.262272 7 8 0 -1.434848 -0.574238 1.588476 8 8 0 2.816346 0.576634 1.066657 9 8 0 1.863108 -0.397666 -0.743286 10 8 0 -1.937216 -1.059331 -0.569676 11 6 0 2.872533 -1.439411 -0.694595 12 1 0 3.873064 -0.994454 -0.673396 13 1 0 2.706402 -2.053657 0.196405 14 1 0 2.691036 -1.996539 -1.618797 15 6 0 -1.427244 -2.409504 -0.408380 16 1 0 -1.882140 -2.941386 -1.250518 17 1 0 -0.335388 -2.371832 -0.488480 18 1 0 -1.736430 -2.826780 0.555619 19 6 0 -0.126373 1.519896 -0.813130 20 1 0 0.143568 1.244321 -1.836858 21 6 0 -1.519308 1.953657 -0.582766 22 1 0 -1.819737 2.935007 -0.950216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.034584 0.000000 3 H 1.101277 3.044060 0.000000 4 H 4.064701 1.089427 3.923583 0.000000 5 C 2.995240 1.491908 3.056088 2.189988 0.000000 6 C 1.472438 4.299555 2.139672 5.358428 3.858836 7 O 3.163754 2.450306 2.949813 3.019172 1.206316 8 O 2.418108 5.280313 2.667557 6.293389 4.770433 9 O 2.330802 4.543479 3.241527 5.623737 3.930290 10 O 3.651299 2.309633 4.054018 2.931486 1.377386 11 C 3.671401 5.858718 4.443326 6.916616 5.031613 12 H 4.066876 6.606260 4.795562 7.684020 5.902329 13 H 3.964173 5.964519 4.530475 6.971397 4.928540 14 H 4.326830 6.156234 5.209471 7.190128 5.329137 15 C 4.361798 3.679773 4.799300 4.286113 2.418730 16 H 5.218996 4.298066 5.750296 4.792526 3.248138 17 H 3.929695 4.067578 4.492779 4.865568 2.822803 18 H 4.839151 4.024874 5.060420 4.485862 2.613930 19 C 1.337545 2.416641 2.136129 3.446711 2.787418 20 H 2.148388 3.134136 3.129399 4.124627 3.415416 21 C 2.424420 1.338341 2.667910 2.152358 2.455094 22 H 3.189163 2.144044 3.360861 2.560800 3.475563 6 7 8 9 10 6 C 0.000000 7 O 3.777381 0.000000 8 O 1.206666 4.435026 0.000000 9 O 1.385795 4.042871 2.265792 0.000000 10 O 4.260571 2.268327 5.286806 3.861400 0.000000 11 C 2.409033 4.951209 2.677611 1.451393 4.826361 12 H 2.664548 5.785030 2.571527 2.097847 5.811568 13 H 2.725617 4.612645 2.772698 2.082419 4.810276 14 H 3.262573 5.415944 3.721368 2.002093 4.837327 15 C 4.518784 2.712138 5.394517 3.871185 1.452258 16 H 5.379923 3.723351 6.310430 4.555731 2.002176 17 H 3.768325 2.958699 4.587519 2.965745 2.072463 18 H 4.986682 2.496335 5.707202 4.532596 2.104871 19 C 2.502963 3.444592 3.617034 2.764048 3.160828 20 H 2.833384 4.187059 4.002492 2.617029 3.352943 21 C 3.805459 3.333419 4.838872 4.122527 3.041861 22 H 4.593701 4.348322 5.578796 4.971205 4.014144 11 12 13 14 15 11 C 0.000000 12 H 1.095216 0.000000 13 H 1.094888 1.799880 0.000000 14 H 1.094295 1.815254 1.816165 0.000000 15 C 4.417136 5.492346 4.192782 4.312294 0.000000 16 H 5.017160 6.102949 4.892480 4.684261 1.095000 17 H 3.347036 4.431979 3.134133 3.252338 1.095438 18 H 4.972964 6.027795 4.523882 5.001983 1.094993 19 C 4.214853 4.726201 4.670552 4.577358 4.158878 20 H 3.994300 4.502765 4.645313 4.127991 4.225924 21 C 5.551007 6.146320 5.875568 5.865526 4.367615 22 H 6.420146 6.922808 6.832821 6.716711 5.386227 16 17 18 19 20 16 H 0.000000 17 H 1.815912 0.000000 18 H 1.815626 1.805557 0.000000 19 C 4.814256 3.910835 4.833151 0.000000 20 H 4.686942 3.888969 5.082539 1.093997 0.000000 21 C 4.953685 4.485578 4.918907 1.476984 2.200241 22 H 5.884392 5.529831 5.955894 2.211066 2.738452 21 22 21 C 0.000000 22 H 1.090103 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2779802 0.6808876 0.5472905 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3621091794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000301 0.000051 -0.000004 Rot= 1.000000 -0.000047 0.000002 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215321507163 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=3.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.64D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.63D-05 Max=1.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.64D-06 Max=3.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.02D-07 Max=6.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.25D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.49D-08 NDo= 69 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 0.000013877 -0.001115719 0.001144918 2 6 -0.000626294 0.000088273 -0.000935157 3 1 -0.000035858 -0.000233741 0.000111680 4 1 -0.000060497 0.000024534 -0.000177347 5 6 -0.001334268 0.000030436 -0.000389564 6 6 0.000731142 -0.000131412 0.000162342 7 8 -0.002505036 0.000613617 -0.000041780 8 8 0.002257857 0.001039035 -0.001422439 9 8 0.000369639 -0.000401107 0.000399809 10 8 -0.001305069 -0.000644936 -0.000003620 11 6 0.001030409 0.000398271 -0.000816561 12 1 0.000059581 0.000086293 -0.000066466 13 1 0.000142781 -0.000024996 -0.000108261 14 1 0.000094503 0.000080793 -0.000094630 15 6 0.000160388 0.000007621 0.000631253 16 1 0.000057006 -0.000061726 0.000078551 17 1 0.000004380 0.000079777 0.000052086 18 1 0.000043237 0.000017927 0.000067936 19 6 0.000428751 0.000001401 0.001026728 20 1 0.000088157 0.000105026 0.000082549 21 6 0.000311120 0.000022338 0.000269716 22 1 0.000074195 0.000018295 0.000028254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505036 RMS 0.000648190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.004046104 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 11.14194 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680753 1.347600 0.246469 2 6 0 -2.343608 1.123257 0.065713 3 1 0 0.403391 1.690733 1.255427 4 1 0 -3.387898 1.339504 0.288379 5 6 0 -1.862505 -0.215690 0.514110 6 6 0 1.920881 0.553626 0.262982 7 8 0 -1.444854 -0.571856 1.588387 8 8 0 2.825424 0.580847 1.061105 9 8 0 1.864515 -0.399318 -0.741648 10 8 0 -1.942313 -1.061811 -0.569716 11 6 0 2.878093 -1.437237 -0.698981 12 1 0 3.877082 -0.988783 -0.677693 13 1 0 2.715561 -2.055561 0.189832 14 1 0 2.697131 -1.991472 -1.625041 15 6 0 -1.426532 -2.409493 -0.405017 16 1 0 -1.878956 -2.945481 -1.245845 17 1 0 -0.334826 -2.367035 -0.485183 18 1 0 -1.733909 -2.825725 0.560026 19 6 0 -0.124106 1.519935 -0.807751 20 1 0 0.149315 1.250912 -1.832419 21 6 0 -1.517554 1.953839 -0.581422 22 1 0 -1.815078 2.936320 -0.948580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.038053 0.000000 3 H 1.101211 3.046877 0.000000 4 H 4.068874 1.089442 3.928411 0.000000 5 C 2.997277 1.491744 3.052587 2.190070 0.000000 6 C 1.472612 4.306886 2.140265 5.366692 3.868969 7 O 3.162793 2.449429 2.940440 3.019724 1.206382 8 O 2.418916 5.291872 2.671301 6.306982 4.786475 9 O 2.330105 4.547347 3.239059 5.627814 3.937172 10 O 3.654024 2.310699 4.050923 2.931272 1.377305 11 C 3.671171 5.865753 4.441628 6.924436 5.043514 12 H 4.065622 6.611381 4.794088 7.689873 5.912776 13 H 3.965495 5.976243 4.529497 6.984868 4.944589 14 H 4.326400 6.161919 5.207396 7.196121 5.340379 15 C 4.356700 3.680073 4.787228 4.287509 2.418189 16 H 5.216287 4.300083 5.741076 4.794981 3.247995 17 H 3.919851 4.064582 4.476625 4.863957 2.821466 18 H 4.831723 4.026230 5.044802 4.489833 2.613604 19 C 1.337489 2.417951 2.136382 3.447665 2.789578 20 H 2.147918 3.135900 3.129343 4.125228 3.421190 21 C 2.426002 1.338289 2.670819 2.152242 2.454799 22 H 3.190822 2.143672 3.366116 2.560009 3.475180 6 7 8 9 10 6 C 0.000000 7 O 3.788348 0.000000 8 O 1.206623 4.454439 0.000000 9 O 1.385843 4.051019 2.265831 0.000000 10 O 4.269343 2.268244 5.299926 3.867867 0.000000 11 C 2.409390 4.966771 2.678309 1.451357 4.836732 12 H 2.662821 5.799306 2.567711 2.098091 5.820855 13 H 2.728501 4.633183 2.778819 2.082084 4.822888 14 H 3.262624 5.431157 3.721380 2.002146 4.847930 15 C 4.520118 2.711255 5.400998 3.871061 1.452379 16 H 5.381363 3.722285 6.315710 4.555297 2.002343 17 H 3.765399 2.958804 4.590011 2.962227 2.072383 18 H 4.986555 2.494193 5.713434 4.531055 2.105027 19 C 2.502438 3.444045 3.615830 2.764510 3.166694 20 H 2.831141 4.191154 3.997877 2.618196 3.364226 21 C 3.807421 3.330540 4.841948 4.123277 3.045440 22 H 4.593746 4.345177 5.578650 4.970785 4.018056 11 12 13 14 15 11 C 0.000000 12 H 1.095237 0.000000 13 H 1.094865 1.799930 0.000000 14 H 1.094309 1.815252 1.816098 0.000000 15 C 4.422838 5.497372 4.199529 4.320625 0.000000 16 H 5.020296 6.106017 4.895172 4.689829 1.094972 17 H 3.351580 4.435856 3.139669 3.260842 1.095468 18 H 4.978309 6.032373 4.530781 5.010450 1.095005 19 C 4.215436 4.724414 4.673655 4.577917 4.159197 20 H 3.994629 4.499541 4.648427 4.128853 4.233124 21 C 5.552922 6.145763 5.881274 5.866703 4.367846 22 H 6.419981 6.919574 6.836779 6.715711 5.387406 16 17 18 19 20 16 H 0.000000 17 H 1.815914 0.000000 18 H 1.815641 1.805627 0.000000 19 C 4.817818 3.906020 4.831877 0.000000 20 H 4.697623 3.890884 5.088152 1.094111 0.000000 21 C 4.957359 4.480855 4.918734 1.476887 2.199444 22 H 5.889654 5.525528 5.956814 2.210286 2.735071 21 22 21 C 0.000000 22 H 1.090226 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795281 0.6786836 0.5457438 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.2185680197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000297 0.000054 -0.000009 Rot= 1.000000 -0.000049 0.000001 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215577767537 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=3.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=8.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.62D-05 Max=1.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.61D-06 Max=2.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.98D-07 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.24D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.47D-08 NDo= 69 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 -0.000000529 -0.001106631 0.001102574 2 6 -0.000577482 0.000088055 -0.000896102 3 1 -0.000037329 -0.000232304 0.000105473 4 1 -0.000055221 0.000024309 -0.000169967 5 6 -0.001274001 0.000030770 -0.000367453 6 6 0.000698218 -0.000134022 0.000162530 7 8 -0.002456168 0.000571688 -0.000020526 8 8 0.002161195 0.001043363 -0.001396284 9 8 0.000345459 -0.000424572 0.000421177 10 8 -0.001212625 -0.000598039 -0.000008995 11 6 0.001028233 0.000410360 -0.000809413 12 1 0.000057901 0.000088921 -0.000065918 13 1 0.000144481 -0.000023749 -0.000108747 14 1 0.000094634 0.000082167 -0.000093745 15 6 0.000105449 0.000001342 0.000612067 16 1 0.000048223 -0.000058214 0.000076292 17 1 0.000000620 0.000070912 0.000050119 18 1 0.000035527 0.000018805 0.000066002 19 6 0.000425000 0.000007855 0.000984038 20 1 0.000087741 0.000106123 0.000080734 21 6 0.000309369 0.000016323 0.000250504 22 1 0.000071305 0.000016539 0.000025640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456168 RMS 0.000628284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.004266424 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 11.31880 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680723 1.341482 0.252462 2 6 0 -2.346735 1.123667 0.060899 3 1 0 0.400543 1.675897 1.263495 4 1 0 -3.392044 1.341170 0.277557 5 6 0 -1.869417 -0.215513 0.512103 6 6 0 1.924518 0.552851 0.263708 7 8 0 -1.454959 -0.569572 1.588382 8 8 0 2.834384 0.585204 1.055496 9 8 0 1.865869 -0.401112 -0.739881 10 8 0 -1.947188 -1.064178 -0.569780 11 6 0 2.883810 -1.434937 -0.703456 12 1 0 3.881147 -0.982771 -0.682084 13 1 0 2.725097 -2.057472 0.183075 14 1 0 2.703420 -1.986186 -1.631425 15 6 0 -1.426093 -2.409517 -0.401657 16 1 0 -1.876222 -2.949453 -1.241154 17 1 0 -0.334545 -2.362661 -0.481910 18 1 0 -1.731808 -2.824572 0.564433 19 6 0 -0.121797 1.520011 -0.802442 20 1 0 0.155210 1.257757 -1.828018 21 6 0 -1.515763 1.953994 -0.580134 22 1 0 -1.810464 2.937551 -0.947051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.041323 0.000000 3 H 1.101146 3.049382 0.000000 4 H 4.072845 1.089458 3.932916 0.000000 5 C 2.999144 1.491583 3.048727 2.190129 0.000000 6 C 1.472783 4.313996 2.140866 5.374707 3.878921 7 O 3.161954 2.448577 2.930967 3.020182 1.206446 8 O 2.419726 5.303127 2.675155 6.320212 4.802309 9 O 2.329366 4.551069 3.236458 5.631729 3.943891 10 O 3.656391 2.311722 4.047313 2.931090 1.377225 11 C 3.670950 5.872759 4.439910 6.932208 5.055468 12 H 4.064264 6.616314 4.792536 7.695513 5.923154 13 H 3.967010 5.988159 4.528675 6.998507 4.960910 14 H 4.325934 6.167593 5.205252 7.202096 5.351713 15 C 4.351613 3.680343 4.774927 4.288816 2.417673 16 H 5.213538 4.301980 5.731560 4.797254 3.247828 17 H 3.910338 4.061777 4.460576 4.862454 2.820308 18 H 4.824276 4.027440 5.028899 4.493561 2.613209 19 C 1.337436 2.419255 2.136641 3.448608 2.791818 20 H 2.147457 3.137789 3.129294 4.125945 3.427216 21 C 2.427538 1.338238 2.673674 2.152119 2.454550 22 H 3.192535 2.143298 3.371474 2.559198 3.474826 6 7 8 9 10 6 C 0.000000 7 O 3.799403 0.000000 8 O 1.206579 4.473917 0.000000 9 O 1.385884 4.059198 2.265881 0.000000 10 O 4.277802 2.268168 5.312759 3.874015 0.000000 11 C 2.409761 4.982600 2.679053 1.451319 4.847048 12 H 2.661025 5.813758 2.563873 2.098336 5.829985 13 H 2.731522 4.654202 2.785103 2.081742 4.835666 14 H 3.262656 5.446657 3.721390 2.002200 4.858533 15 C 4.521607 2.710440 5.407708 3.871059 1.452494 16 H 5.382970 3.721232 6.321251 4.555059 2.002509 17 H 3.762914 2.959156 4.592998 2.959062 2.072292 18 H 4.986596 2.492015 5.719950 4.529644 2.105187 19 C 2.501895 3.443794 3.614527 2.765040 3.172415 20 H 2.828897 4.195661 3.993113 2.619588 3.375592 21 C 3.809305 3.327844 4.844858 4.124012 3.048868 22 H 4.593780 4.342202 5.578381 4.970413 4.021798 11 12 13 14 15 11 C 0.000000 12 H 1.095258 0.000000 13 H 1.094842 1.799982 0.000000 14 H 1.094323 1.815249 1.816029 0.000000 15 C 4.429013 5.502821 4.206926 4.329482 0.000000 16 H 5.024021 6.109639 4.898591 4.696096 1.094944 17 H 3.356720 4.440295 3.145910 3.269916 1.095497 18 H 4.984232 6.037491 4.538488 5.019555 1.095018 19 C 4.216064 4.722496 4.677011 4.578480 4.159688 20 H 3.995059 4.496191 4.651833 4.129792 4.240745 21 C 5.554845 6.145049 5.887210 5.867856 4.368079 22 H 6.419828 6.916181 6.840961 6.714663 5.388537 16 17 18 19 20 16 H 0.000000 17 H 1.815915 0.000000 18 H 1.815653 1.805696 0.000000 19 C 4.821471 3.901685 4.830723 0.000000 20 H 4.708688 3.893494 5.094121 1.094220 0.000000 21 C 4.960914 4.476431 4.918476 1.476788 2.198662 22 H 5.894713 5.521498 5.957586 2.209508 2.731609 21 22 21 C 0.000000 22 H 1.090349 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2810646 0.6764912 0.5442119 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.0754932284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000293 0.000056 -0.000015 Rot= 1.000000 -0.000051 0.000000 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215826471833 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=3.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.59D-05 Max=8.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.61D-05 Max=1.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.57D-06 Max=2.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.94D-07 Max=6.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.24D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.46D-08 NDo= 69 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 -0.000013662 -0.001096684 0.001060275 2 6 -0.000531995 0.000087949 -0.000857474 3 1 -0.000038484 -0.000230561 0.000099280 4 1 -0.000050320 0.000024071 -0.000162709 5 6 -0.001216299 0.000031220 -0.000346203 6 6 0.000666731 -0.000136453 0.000161514 7 8 -0.002407150 0.000532093 -0.000001258 8 8 0.002065974 0.001045631 -0.001370005 9 8 0.000326068 -0.000445979 0.000439004 10 8 -0.001124321 -0.000552575 -0.000014452 11 6 0.001025428 0.000420876 -0.000800278 12 1 0.000056263 0.000091112 -0.000065195 13 1 0.000145873 -0.000022320 -0.000108929 14 1 0.000094618 0.000083226 -0.000092573 15 6 0.000053481 -0.000005268 0.000593479 16 1 0.000039892 -0.000054926 0.000074052 17 1 -0.000002862 0.000062410 0.000048331 18 1 0.000028140 0.000019534 0.000064084 19 6 0.000420150 0.000013462 0.000943273 20 1 0.000087032 0.000106867 0.000079097 21 6 0.000306913 0.000011338 0.000233360 22 1 0.000068531 0.000014976 0.000023327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407150 RMS 0.000609095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.004505249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 11.49566 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680625 1.335237 0.258397 2 6 0 -2.349704 1.124093 0.056155 3 1 0 0.397524 1.660747 1.271449 4 1 0 -3.395978 1.342870 0.266887 5 6 0 -1.876217 -0.215327 0.510151 6 6 0 1.928083 0.552039 0.264443 7 8 0 -1.465158 -0.567385 1.588459 8 8 0 2.843215 0.589699 1.049835 9 8 0 1.867186 -0.403043 -0.737991 10 8 0 -1.951838 -1.066429 -0.569868 11 6 0 2.889684 -1.432512 -0.708011 12 1 0 3.885259 -0.976433 -0.686560 13 1 0 2.735001 -2.059377 0.176151 14 1 0 2.709898 -1.980691 -1.637930 15 6 0 -1.425928 -2.409577 -0.398303 16 1 0 -1.873939 -2.953306 -1.236450 17 1 0 -0.334539 -2.358715 -0.478653 18 1 0 -1.730133 -2.823329 0.568837 19 6 0 -0.119454 1.520120 -0.797204 20 1 0 0.161238 1.264841 -1.823650 21 6 0 -1.513937 1.954125 -0.578897 22 1 0 -1.805893 2.938708 -0.945620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.044400 0.000000 3 H 1.101081 3.051590 0.000000 4 H 4.076619 1.089478 3.937112 0.000000 5 C 3.000845 1.491425 3.044525 2.190166 0.000000 6 C 1.472952 4.320890 2.141473 5.382476 3.888692 7 O 3.161237 2.447749 2.921413 3.020545 1.206508 8 O 2.420537 5.314073 2.679115 6.333072 4.817921 9 O 2.328591 4.554665 3.233727 5.635503 3.950464 10 O 3.658399 2.312702 4.043198 2.930942 1.377147 11 C 3.670739 5.879742 4.438173 6.939937 5.067472 12 H 4.062813 6.621072 4.790910 7.700951 5.933465 13 H 3.968707 6.000258 4.528002 7.012305 4.977490 14 H 4.325435 6.173263 5.203041 7.208059 5.363135 15 C 4.346545 3.680587 4.762414 4.290039 2.417184 16 H 5.210754 4.303761 5.721764 4.799349 3.247637 17 H 3.901164 4.059170 4.444643 4.861067 2.819329 18 H 4.816824 4.028505 5.012737 4.497046 2.612749 19 C 1.337385 2.420552 2.136906 3.449539 2.794131 20 H 2.147006 3.139793 3.129251 4.126769 3.433474 21 C 2.429030 1.338189 2.676479 2.151990 2.454342 22 H 3.194299 2.142921 3.376926 2.558368 3.474501 6 7 8 9 10 6 C 0.000000 7 O 3.810540 0.000000 8 O 1.206534 4.493443 0.000000 9 O 1.385917 4.067419 2.265941 0.000000 10 O 4.285943 2.268100 5.325292 3.879858 0.000000 11 C 2.410143 4.998687 2.679835 1.451278 4.857308 12 H 2.659168 5.828378 2.560018 2.098581 5.838958 13 H 2.734668 4.675681 2.791529 2.081394 4.848603 14 H 3.262665 5.462427 3.721392 2.002255 4.869129 15 C 4.523250 2.709692 5.414641 3.871197 1.452605 16 H 5.384746 3.720192 6.327046 4.555032 2.002674 17 H 3.760870 2.959749 4.596470 2.956265 2.072192 18 H 4.986814 2.489804 5.726747 4.528387 2.105350 19 C 2.501337 3.443832 3.613121 2.765647 3.177979 20 H 2.826652 4.200560 3.988199 2.621212 3.387016 21 C 3.811112 3.325330 4.847597 4.124748 3.052144 22 H 4.593802 4.339395 5.577982 4.970103 4.025372 11 12 13 14 15 11 C 0.000000 12 H 1.095279 0.000000 13 H 1.094819 1.800036 0.000000 14 H 1.094337 1.815245 1.815960 0.000000 15 C 4.435661 5.508693 4.214970 4.338857 0.000000 16 H 5.028336 6.113817 4.902741 4.703055 1.094918 17 H 3.362451 4.445292 3.152847 3.279546 1.095524 18 H 4.990734 6.043151 4.547004 5.029288 1.095030 19 C 4.216742 4.720461 4.680613 4.579054 4.160350 20 H 3.995596 4.492730 4.655522 4.130817 4.248771 21 C 5.556786 6.144191 5.893367 5.868996 4.368324 22 H 6.419694 6.912645 6.845359 6.713580 5.389628 16 17 18 19 20 16 H 0.000000 17 H 1.815914 0.000000 18 H 1.815664 1.805765 0.000000 19 C 4.825214 3.897833 4.829690 0.000000 20 H 4.720118 3.896790 5.100433 1.094325 0.000000 21 C 4.964358 4.472317 4.918140 1.476686 2.197893 22 H 5.899580 5.517757 5.958221 2.208731 2.728071 21 22 21 C 0.000000 22 H 1.090472 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2825890 0.6743105 0.5426943 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.9328394648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000289 0.000058 -0.000019 Rot= 1.000000 -0.000053 0.000000 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216067889800 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.56D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.61D-05 Max=1.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.90D-07 Max=6.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.23D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.48D-08 NDo= 69 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 -0.000025516 -0.001085821 0.001018035 2 6 -0.000489620 0.000087951 -0.000819305 3 1 -0.000039335 -0.000228508 0.000093112 4 1 -0.000045767 0.000023830 -0.000155574 5 6 -0.001161133 0.000031748 -0.000325774 6 6 0.000636676 -0.000138671 0.000159378 7 8 -0.002358071 0.000494636 0.000016074 8 8 0.001972287 0.001045873 -0.001343477 9 8 0.000311124 -0.000465298 0.000453424 10 8 -0.001040351 -0.000508719 -0.000019852 11 6 0.001021980 0.000429896 -0.000789310 12 1 0.000054667 0.000092888 -0.000064313 13 1 0.000146961 -0.000020728 -0.000108816 14 1 0.000094459 0.000083984 -0.000091139 15 6 0.000004499 -0.000012059 0.000575477 16 1 0.000032027 -0.000051841 0.000071832 17 1 -0.000006086 0.000054300 0.000046719 18 1 0.000021086 0.000020121 0.000062178 19 6 0.000414340 0.000018277 0.000904279 20 1 0.000086057 0.000107266 0.000077611 21 6 0.000303849 0.000007281 0.000218144 22 1 0.000065867 0.000013592 0.000021296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358071 RMS 0.000590580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.004760635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 11.67253 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680461 1.328870 0.264264 2 6 0 -2.352519 1.124537 0.051490 3 1 0 0.394351 1.645302 1.279275 4 1 0 -3.399705 1.344604 0.256384 5 6 0 -1.882905 -0.215132 0.508255 6 6 0 1.931578 0.551190 0.265183 7 8 0 -1.475445 -0.565294 1.588613 8 8 0 2.851906 0.594326 1.044124 9 8 0 1.868481 -0.405111 -0.735990 10 8 0 -1.956266 -1.068562 -0.569983 11 6 0 2.895715 -1.429967 -0.712634 12 1 0 3.889421 -0.969784 -0.691110 13 1 0 2.745266 -2.061263 0.169074 14 1 0 2.716560 -1.975003 -1.644538 15 6 0 -1.426037 -2.409677 -0.394954 16 1 0 -1.872104 -2.957042 -1.231737 17 1 0 -0.334803 -2.355201 -0.475407 18 1 0 -1.728890 -2.822001 0.573235 19 6 0 -0.117082 1.520261 -0.792035 20 1 0 0.167381 1.272151 -1.819308 21 6 0 -1.512080 1.954236 -0.577703 22 1 0 -1.801365 2.939799 -0.944274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.047292 0.000000 3 H 1.101016 3.053514 0.000000 4 H 4.080204 1.089500 3.941013 0.000000 5 C 3.002386 1.491270 3.039997 2.190182 0.000000 6 C 1.473119 4.327572 2.142086 5.390006 3.898283 7 O 3.160647 2.446944 2.911797 3.020815 1.206570 8 O 2.421345 5.324705 2.683174 6.345557 4.833303 9 O 2.327786 4.558157 3.230874 5.639158 3.956910 10 O 3.660052 2.313640 4.038590 2.930831 1.377070 11 C 3.670540 5.886708 4.436418 6.947629 5.079528 12 H 4.061277 6.625666 4.789218 7.706199 5.943713 13 H 3.970577 6.012533 4.527468 7.026252 4.994318 14 H 4.324904 6.178934 5.200764 7.214014 5.374639 15 C 4.341502 3.680809 4.749706 4.291182 2.416722 16 H 5.207941 4.305433 5.711704 4.801274 3.247423 17 H 3.892332 4.056769 4.428837 4.859804 2.818529 18 H 4.809383 4.029429 4.996342 4.500291 2.612223 19 C 1.337338 2.421840 2.137177 3.450457 2.796511 20 H 2.146565 3.141905 3.129213 4.127693 3.439947 21 C 2.430479 1.338141 2.679232 2.151855 2.454175 22 H 3.196110 2.142543 3.382464 2.557522 3.474202 6 7 8 9 10 6 C 0.000000 7 O 3.821755 0.000000 8 O 1.206489 4.512999 0.000000 9 O 1.385943 4.075694 2.266011 0.000000 10 O 4.293766 2.268040 5.337515 3.885412 0.000000 11 C 2.410533 5.015021 2.680650 1.451235 4.867513 12 H 2.657256 5.843162 2.556152 2.098825 5.847777 13 H 2.737925 4.697597 2.798077 2.081041 4.861694 14 H 3.262649 5.478453 3.721381 2.002313 4.879714 15 C 4.525051 2.709009 5.421788 3.871491 1.452711 16 H 5.386692 3.719162 6.333090 4.555228 2.002838 17 H 3.759263 2.960576 4.600413 2.953848 2.072083 18 H 4.987217 2.487560 5.733822 4.527307 2.105516 19 C 2.500763 3.444151 3.611610 2.766344 3.183380 20 H 2.824408 4.205830 3.983135 2.623076 3.398474 21 C 3.812843 3.322995 4.850160 4.125502 3.055269 22 H 4.593811 4.336752 5.577446 4.969867 4.028777 11 12 13 14 15 11 C 0.000000 12 H 1.095301 0.000000 13 H 1.094796 1.800092 0.000000 14 H 1.094351 1.815239 1.815889 0.000000 15 C 4.442779 5.514988 4.223658 4.348737 0.000000 16 H 5.033241 6.118549 4.907626 4.710695 1.094892 17 H 3.368765 4.450840 3.160472 3.289717 1.095550 18 H 4.997817 6.049354 4.556329 5.039637 1.095043 19 C 4.217475 4.718324 4.684450 4.579646 4.161184 20 H 3.996245 4.489175 4.659485 4.131932 4.257185 21 C 5.558749 6.143205 5.899737 5.870132 4.368586 22 H 6.419585 6.908979 6.849965 6.712473 5.390689 16 17 18 19 20 16 H 0.000000 17 H 1.815913 0.000000 18 H 1.815673 1.805832 0.000000 19 C 4.829045 3.894465 4.828781 0.000000 20 H 4.731893 3.900761 5.107072 1.094426 0.000000 21 C 4.967698 4.468522 4.917733 1.476581 2.197137 22 H 5.904267 5.514315 5.958727 2.207957 2.724463 21 22 21 C 0.000000 22 H 1.090594 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2841006 0.6721415 0.5411905 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.7905495634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000284 0.000060 -0.000023 Rot= 1.000000 -0.000054 -0.000001 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216302270382 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.58D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.54D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.60D-05 Max=1.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.86D-07 Max=6.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.22D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.50D-08 NDo= 69 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 -0.000036064 -0.001073991 0.000975876 2 6 -0.000450160 0.000088064 -0.000781634 3 1 -0.000039894 -0.000226140 0.000086995 4 1 -0.000041538 0.000023594 -0.000148565 5 6 -0.001108480 0.000032303 -0.000306188 6 6 0.000608011 -0.000140625 0.000156208 7 8 -0.002308986 0.000459140 0.000031578 8 8 0.001880248 0.001044123 -0.001316586 9 8 0.000300282 -0.000482504 0.000464579 10 8 -0.000960840 -0.000466605 -0.000025053 11 6 0.001017871 0.000437489 -0.000776661 12 1 0.000053115 0.000094269 -0.000063288 13 1 0.000147753 -0.000018994 -0.000108418 14 1 0.000094164 0.000084450 -0.000089469 15 6 -0.000041518 -0.000018891 0.000558036 16 1 0.000024640 -0.000048939 0.000069630 17 1 -0.000009073 0.000046604 0.000045275 18 1 0.000014373 0.000020574 0.000060282 19 6 0.000407690 0.000022329 0.000866910 20 1 0.000084832 0.000107337 0.000076249 21 6 0.000300261 0.000004039 0.000204710 22 1 0.000063314 0.000012372 0.000019533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308986 RMS 0.000572695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.005028951 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 11.84939 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680236 1.322385 0.270054 2 6 0 -2.355186 1.125000 0.046908 3 1 0 0.391036 1.629578 1.286956 4 1 0 -3.403230 1.346374 0.246058 5 6 0 -1.889483 -0.214927 0.506415 6 6 0 1.935002 0.550303 0.265920 7 8 0 -1.485816 -0.563299 1.588841 8 8 0 2.860448 0.599082 1.038368 9 8 0 1.869770 -0.407310 -0.733886 10 8 0 -1.960474 -1.070574 -0.570125 11 6 0 2.901900 -1.427306 -0.717316 12 1 0 3.893634 -0.962839 -0.695723 13 1 0 2.755882 -2.063115 0.161862 14 1 0 2.723401 -1.969132 -1.651232 15 6 0 -1.426417 -2.409821 -0.391611 16 1 0 -1.870714 -2.960665 -1.227019 17 1 0 -0.335332 -2.352118 -0.472164 18 1 0 -1.728080 -2.820596 0.577622 19 6 0 -0.114686 1.520429 -0.786937 20 1 0 0.173623 1.279669 -1.814989 21 6 0 -1.510194 1.954330 -0.576546 22 1 0 -1.796881 2.940830 -0.943002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.050007 0.000000 3 H 1.100952 3.055169 0.000000 4 H 4.083607 1.089524 3.944633 0.000000 5 C 3.003773 1.491117 3.035163 2.190177 0.000000 6 C 1.473285 4.334047 2.142704 5.397300 3.907698 7 O 3.160188 2.446163 2.902140 3.020991 1.206630 8 O 2.422148 5.335019 2.687325 6.357662 4.848446 9 O 2.326958 4.561565 3.227905 5.642715 3.963249 10 O 3.661353 2.314535 4.033506 2.930757 1.376993 11 C 3.670353 5.893663 4.434646 6.955290 5.091633 12 H 4.059667 6.630107 4.787466 7.711267 5.953902 13 H 3.972609 6.024974 4.527065 7.040339 5.011380 14 H 4.324344 6.184609 5.198422 7.219965 5.386221 15 C 4.336490 3.681015 4.736820 4.292250 2.416286 16 H 5.205102 4.307002 5.701396 4.803035 3.247187 17 H 3.883843 4.054577 4.413164 4.858670 2.817904 18 H 4.801966 4.030216 4.979744 4.503298 2.611633 19 C 1.337293 2.423119 2.137452 3.451362 2.798951 20 H 2.146133 3.144116 3.129180 4.128710 3.446613 21 C 2.431886 1.338094 2.681936 2.151714 2.454046 22 H 3.197964 2.142164 3.388079 2.556661 3.473930 6 7 8 9 10 6 C 0.000000 7 O 3.833045 0.000000 8 O 1.206444 4.532567 0.000000 9 O 1.385961 4.084037 2.266087 0.000000 10 O 4.301273 2.267986 5.349420 3.890696 0.000000 11 C 2.410929 5.031593 2.681490 1.451192 4.877665 12 H 2.655295 5.858101 2.552282 2.099069 5.856447 13 H 2.741282 4.719929 2.804726 2.080685 4.874932 14 H 3.262606 5.494720 3.721351 2.002373 4.890285 15 C 4.527010 2.708387 5.429139 3.871957 1.452813 16 H 5.388807 3.718142 6.339375 4.555658 2.003000 17 H 3.758089 2.961626 4.604813 2.951822 2.071964 18 H 4.987814 2.485286 5.741173 4.526425 2.105684 19 C 2.500175 3.444741 3.609992 2.767139 3.188611 20 H 2.822165 4.211452 3.977924 2.625185 3.409942 21 C 3.814501 3.320836 4.852542 4.126289 3.058242 22 H 4.593807 4.334272 5.576767 4.969719 4.032018 11 12 13 14 15 11 C 0.000000 12 H 1.095322 0.000000 13 H 1.094773 1.800150 0.000000 14 H 1.094366 1.815232 1.815819 0.000000 15 C 4.450366 5.521701 4.232986 4.359111 0.000000 16 H 5.038733 6.123830 4.913245 4.719003 1.094868 17 H 3.375656 4.456931 3.168773 3.300414 1.095575 18 H 5.005481 6.056099 4.566459 5.050590 1.095057 19 C 4.218268 4.716097 4.688515 4.580260 4.162185 20 H 3.997011 4.485541 4.663712 4.133146 4.265967 21 C 5.560743 6.142103 5.906312 5.871272 4.368871 22 H 6.419509 6.905196 6.854768 6.711354 5.391729 16 17 18 19 20 16 H 0.000000 17 H 1.815911 0.000000 18 H 1.815680 1.805898 0.000000 19 C 4.832961 3.891579 4.827997 0.000000 20 H 4.743992 3.905393 5.114023 1.094522 0.000000 21 C 4.970943 4.465052 4.917265 1.476475 2.196395 22 H 5.908787 5.511181 5.959116 2.207187 2.720791 21 22 21 C 0.000000 22 H 1.090716 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2855987 0.6699841 0.5396996 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6485546412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000280 0.000061 -0.000027 Rot= 1.000000 -0.000056 -0.000002 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216529842219 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.51D-05 Max=8.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.60D-05 Max=1.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.47D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.82D-07 Max=6.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.21D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.52D-08 NDo= 69 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 -0.000045311 -0.001061145 0.000933849 2 6 -0.000413438 0.000088270 -0.000744502 3 1 -0.000040178 -0.000223453 0.000080940 4 1 -0.000037615 0.000023369 -0.000141684 5 6 -0.001058287 0.000032851 -0.000287398 6 6 0.000580710 -0.000142303 0.000152074 7 8 -0.002259955 0.000425466 0.000045318 8 8 0.001789980 0.001040420 -0.001289232 9 8 0.000293198 -0.000497569 0.000472622 10 8 -0.000885866 -0.000426344 -0.000029953 11 6 0.001013095 0.000443728 -0.000762479 12 1 0.000051606 0.000095278 -0.000062136 13 1 0.000148255 -0.000017135 -0.000107745 14 1 0.000093740 0.000084638 -0.000087586 15 6 -0.000084609 -0.000025649 0.000541123 16 1 0.000017731 -0.000046200 0.000067444 17 1 -0.000011843 0.000039334 0.000043990 18 1 0.000008003 0.000020901 0.000058391 19 6 0.000400306 0.000025640 0.000831034 20 1 0.000083388 0.000107087 0.000074988 21 6 0.000296219 0.000001515 0.000192924 22 1 0.000060869 0.000011303 0.000018019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259955 RMS 0.000555394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.005307739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 12.02626 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679954 1.315789 0.275758 2 6 0 -2.357710 1.125483 0.042417 3 1 0 0.387596 1.613595 1.294478 4 1 0 -3.406559 1.348179 0.235921 5 6 0 -1.895952 -0.214712 0.504631 6 6 0 1.938359 0.549379 0.266649 7 8 0 -1.496267 -0.561398 1.589140 8 8 0 2.868832 0.603959 1.032571 9 8 0 1.871068 -0.409638 -0.731689 10 8 0 -1.964467 -1.072466 -0.570293 11 6 0 2.908241 -1.424532 -0.722046 12 1 0 3.897899 -0.955612 -0.700392 13 1 0 2.766842 -2.064921 0.154531 14 1 0 2.730416 -1.963095 -1.657993 15 6 0 -1.427069 -2.410009 -0.388273 16 1 0 -1.869762 -2.964178 -1.222302 17 1 0 -0.336121 -2.349464 -0.468914 18 1 0 -1.727707 -2.819119 0.581997 19 6 0 -0.112271 1.520623 -0.781909 20 1 0 0.179950 1.287380 -1.810688 21 6 0 -1.508282 1.954411 -0.575420 22 1 0 -1.792439 2.941808 -0.941792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052551 0.000000 3 H 1.100888 3.056570 0.000000 4 H 4.086836 1.089551 3.947987 0.000000 5 C 3.005014 1.490968 3.030043 2.190152 0.000000 6 C 1.473448 4.340321 2.143328 5.404366 3.916939 7 O 3.159864 2.445405 2.892466 3.021077 1.206689 8 O 2.422944 5.345011 2.691559 6.369384 4.863344 9 O 2.326112 4.564910 3.224828 5.646196 3.969499 10 O 3.662311 2.315391 4.027964 2.930723 1.376916 11 C 3.670181 5.900612 4.432859 6.962925 5.103790 12 H 4.057992 6.634408 4.785662 7.716168 5.964036 13 H 3.974795 6.037572 4.526784 7.054555 5.028667 14 H 4.323756 6.190294 5.196018 7.225919 5.397876 15 C 4.331518 3.681207 4.723775 4.293248 2.415876 16 H 5.202245 4.308473 5.690858 4.804642 3.246929 17 H 3.875696 4.052597 4.397631 4.857669 2.817451 18 H 4.794588 4.030873 4.962973 4.506072 2.610982 19 C 1.337250 2.424386 2.137732 3.452253 2.801445 20 H 2.145709 3.146415 3.129152 4.129813 3.453455 21 C 2.433253 1.338048 2.684591 2.151569 2.453955 22 H 3.199859 2.141784 3.393760 2.555787 3.473683 6 7 8 9 10 6 C 0.000000 7 O 3.844406 0.000000 8 O 1.206399 4.552133 0.000000 9 O 1.385972 4.092459 2.266170 0.000000 10 O 4.308468 2.267940 5.361003 3.895730 0.000000 11 C 2.411330 5.048393 2.682352 1.451148 4.887766 12 H 2.653293 5.873192 2.548412 2.099313 5.864974 13 H 2.744725 4.742655 2.811455 2.080327 4.888314 14 H 3.262534 5.511214 3.721298 2.002435 4.900840 15 C 4.529128 2.707824 5.436687 3.872611 1.452910 16 H 5.391089 3.717130 6.345891 4.556334 2.003162 17 H 3.757340 2.962888 4.609652 2.950196 2.071838 18 H 4.988613 2.482984 5.748796 4.525765 2.105854 19 C 2.499574 3.445596 3.608267 2.768043 3.193669 20 H 2.819925 4.217406 3.972566 2.627544 3.421400 21 C 3.816088 3.318850 4.854739 4.127124 3.061065 22 H 4.593789 4.331950 5.575939 4.969670 4.035097 11 12 13 14 15 11 C 0.000000 12 H 1.095344 0.000000 13 H 1.094751 1.800209 0.000000 14 H 1.094381 1.815224 1.815748 0.000000 15 C 4.458417 5.528831 4.242948 4.369966 0.000000 16 H 5.044807 6.129653 4.919596 4.727963 1.094845 17 H 3.383114 4.463556 3.177739 3.311622 1.095598 18 H 5.013723 6.063384 4.577391 5.062133 1.095070 19 C 4.219125 4.713793 4.692796 4.580904 4.163352 20 H 3.997897 4.481843 4.668192 4.134463 4.275097 21 C 5.562772 6.140900 5.913082 5.872425 4.369185 22 H 6.419471 6.901312 6.859760 6.710234 5.392756 16 17 18 19 20 16 H 0.000000 17 H 1.815908 0.000000 18 H 1.815686 1.805963 0.000000 19 C 4.836958 3.889171 4.827342 0.000000 20 H 4.756392 3.910668 5.121272 1.094615 0.000000 21 C 4.974097 4.461911 4.916742 1.476366 2.195665 22 H 5.913150 5.508361 5.959397 2.206421 2.717063 21 22 21 C 0.000000 22 H 1.090838 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2870829 0.6678379 0.5382210 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5067748181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000275 0.000063 -0.000030 Rot= 1.000000 -0.000057 -0.000003 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216750814446 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.48D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.59D-05 Max=1.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.43D-06 Max=2.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.78D-07 Max=6.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.21D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.54D-08 NDo= 69 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 -0.000053262 -0.001047251 0.000892000 2 6 -0.000379289 0.000088559 -0.000707951 3 1 -0.000040200 -0.000220447 0.000074967 4 1 -0.000033978 0.000023157 -0.000134934 5 6 -0.001010496 0.000033361 -0.000269366 6 6 0.000554753 -0.000143667 0.000147079 7 8 -0.002211017 0.000393494 0.000057383 8 8 0.001701591 0.001034808 -0.001261348 9 8 0.000289529 -0.000510483 0.000477700 10 8 -0.000815455 -0.000388019 -0.000034462 11 6 0.001007648 0.000448682 -0.000746905 12 1 0.000050144 0.000095934 -0.000060872 13 1 0.000148476 -0.000015170 -0.000106807 14 1 0.000093193 0.000084559 -0.000085514 15 6 -0.000124837 -0.000032234 0.000524693 16 1 0.000011298 -0.000043607 0.000065270 17 1 -0.000014414 0.000032501 0.000042853 18 1 0.000001978 0.000021109 0.000056503 19 6 0.000392284 0.000028226 0.000796533 20 1 0.000081740 0.000106523 0.000073803 21 6 0.000291784 -0.000000401 0.000182642 22 1 0.000058526 0.000010366 0.000016734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211017 RMS 0.000538638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.005594666 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.20312 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679621 1.309086 0.281366 2 6 0 -2.360097 1.125986 0.038022 3 1 0 0.384046 1.597374 1.301827 4 1 0 -3.409698 1.350022 0.225983 5 6 0 -1.902316 -0.214487 0.502904 6 6 0 1.941649 0.548418 0.267364 7 8 0 -1.506792 -0.559592 1.589506 8 8 0 2.877049 0.608952 1.026739 9 8 0 1.872389 -0.412090 -0.729409 10 8 0 -1.968248 -1.074238 -0.570487 11 6 0 2.914736 -1.421649 -0.726814 12 1 0 3.902220 -0.948119 -0.705106 13 1 0 2.778134 -2.066667 0.147097 14 1 0 2.737600 -1.956904 -1.664805 15 6 0 -1.427988 -2.410242 -0.384942 16 1 0 -1.869241 -2.967584 -1.217590 17 1 0 -0.337163 -2.347236 -0.465651 18 1 0 -1.727772 -2.817579 0.586354 19 6 0 -0.109842 1.520838 -0.776952 20 1 0 0.186344 1.295266 -1.806401 21 6 0 -1.506346 1.954481 -0.574319 22 1 0 -1.788039 2.942739 -0.940632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.054934 0.000000 3 H 1.100825 3.057733 0.000000 4 H 4.089898 1.089580 3.951090 0.000000 5 C 3.006119 1.490821 3.024660 2.190108 0.000000 6 C 1.473610 4.346400 2.143956 5.411209 3.926012 7 O 3.159682 2.444669 2.882799 3.021071 1.206748 8 O 2.423729 5.354679 2.695870 6.380719 4.877990 9 O 2.325254 4.568212 3.221650 5.649624 3.975681 10 O 3.662935 2.316207 4.021984 2.930730 1.376839 11 C 3.670025 5.907561 4.431058 6.970541 5.115999 12 H 4.056260 6.638581 4.783812 7.720914 5.974123 13 H 3.977121 6.050318 4.526616 7.068893 5.046166 14 H 4.323141 6.195994 5.193555 7.231882 5.409603 15 C 4.326590 3.681391 4.710589 4.294181 2.415492 16 H 5.199372 4.309851 5.680106 4.806104 3.246650 17 H 3.867890 4.050829 4.382245 4.856804 2.817166 18 H 4.787266 4.031403 4.946058 4.508619 2.610272 19 C 1.337209 2.425642 2.138015 3.453130 2.803988 20 H 2.145294 3.148796 3.129128 4.130993 3.460455 21 C 2.434581 1.338004 2.687199 2.151418 2.453900 22 H 3.201788 2.141403 3.399498 2.554901 3.473461 6 7 8 9 10 6 C 0.000000 7 O 3.855839 0.000000 8 O 1.206354 4.571681 0.000000 9 O 1.385976 4.100974 2.266258 0.000000 10 O 4.315356 2.267900 5.372259 3.900537 0.000000 11 C 2.411733 5.065412 2.683228 1.451105 4.897823 12 H 2.651256 5.888430 2.544549 2.099555 5.873366 13 H 2.748244 4.765754 2.818243 2.079967 4.901835 14 H 3.262431 5.527919 3.721219 2.002500 4.911379 15 C 4.531405 2.707316 5.444422 3.873469 1.453002 16 H 5.393537 3.716124 6.352629 4.557265 2.003323 17 H 3.757008 2.964350 4.614915 2.948979 2.071703 18 H 4.989623 2.480655 5.756686 4.525347 2.106027 19 C 2.498961 3.446706 3.606433 2.769063 3.198550 20 H 2.817690 4.223671 3.967065 2.630156 3.432828 21 C 3.817605 3.317032 4.856747 4.128021 3.063740 22 H 4.593756 4.329783 5.574958 4.969730 4.038018 11 12 13 14 15 11 C 0.000000 12 H 1.095366 0.000000 13 H 1.094728 1.800269 0.000000 14 H 1.094396 1.815216 1.815676 0.000000 15 C 4.466929 5.536373 4.253537 4.381289 0.000000 16 H 5.051457 6.136012 4.926674 4.737559 1.094823 17 H 3.391131 4.470709 3.187359 3.323327 1.095620 18 H 5.022540 6.071207 4.589118 5.074251 1.095084 19 C 4.220049 4.711427 4.697283 4.581582 4.164682 20 H 3.998907 4.478098 4.672914 4.135888 4.284555 21 C 5.564843 6.139607 5.920038 5.873600 4.369532 22 H 6.419478 6.897339 6.864928 6.709123 5.393778 16 17 18 19 20 16 H 0.000000 17 H 1.815903 0.000000 18 H 1.815690 1.806026 0.000000 19 C 4.841031 3.887233 4.826817 0.000000 20 H 4.769069 3.916566 5.128803 1.094703 0.000000 21 C 4.977169 4.459099 4.916172 1.476256 2.194947 22 H 5.917366 5.505859 5.959579 2.205661 2.713284 21 22 21 C 0.000000 22 H 1.090959 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2885526 0.6657026 0.5367538 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3651193118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000271 0.000064 -0.000032 Rot= 1.000000 -0.000058 -0.000003 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216965377750 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.62D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.46D-05 Max=8.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=9.99D-05 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.39D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.73D-07 Max=6.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.20D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=1.56D-08 NDo= 69 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 -0.000059929 -0.001032290 0.000850392 2 6 -0.000347557 0.000088912 -0.000672021 3 1 -0.000039972 -0.000217120 0.000069094 4 1 -0.000030610 0.000022963 -0.000128321 5 6 -0.000965035 0.000033805 -0.000252058 6 6 0.000530112 -0.000144693 0.000141321 7 8 -0.002162205 0.000363123 0.000067866 8 8 0.001615199 0.001027335 -0.001232879 9 8 0.000288931 -0.000521238 0.000479969 10 8 -0.000749592 -0.000351681 -0.000038510 11 6 0.001001533 0.000452420 -0.000730077 12 1 0.000048728 0.000096260 -0.000059511 13 1 0.000148422 -0.000013118 -0.000105615 14 1 0.000092532 0.000084224 -0.000083275 15 6 -0.000162282 -0.000038562 0.000508701 16 1 0.000005335 -0.000041142 0.000063103 17 1 -0.000016803 0.000026106 0.000041854 18 1 -0.000003706 0.000021207 0.000054613 19 6 0.000383706 0.000030099 0.000763297 20 1 0.000079910 0.000105651 0.000072672 21 6 0.000287003 -0.000001810 0.000173728 22 1 0.000056283 0.000009549 0.000015658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162205 RMS 0.000522385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.005887206 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.37999 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679240 1.302283 0.286871 2 6 0 -2.362350 1.126512 0.033728 3 1 0 0.380403 1.580935 1.308990 4 1 0 -3.412652 1.351905 0.216254 5 6 0 -1.908579 -0.214251 0.501234 6 6 0 1.944874 0.547423 0.268059 7 8 0 -1.517390 -0.557880 1.589935 8 8 0 2.885093 0.614055 1.020876 9 8 0 1.873749 -0.414660 -0.727057 10 8 0 -1.971826 -1.075890 -0.570705 11 6 0 2.921385 -1.418660 -0.731612 12 1 0 3.906597 -0.940375 -0.709857 13 1 0 2.789751 -2.068340 0.139577 14 1 0 2.744949 -1.950573 -1.671652 15 6 0 -1.429174 -2.410523 -0.381617 16 1 0 -1.869142 -2.970884 -1.212889 17 1 0 -0.338454 -2.345426 -0.462367 18 1 0 -1.728274 -2.815982 0.590691 19 6 0 -0.107403 1.521072 -0.772066 20 1 0 0.192792 1.303310 -1.802126 21 6 0 -1.504389 1.954542 -0.573237 22 1 0 -1.783678 2.943629 -0.939511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.057164 0.000000 3 H 1.100762 3.058674 0.000000 4 H 4.092802 1.089610 3.953959 0.000000 5 C 3.007098 1.490676 3.019039 2.190044 0.000000 6 C 1.473770 4.352291 2.144588 5.417838 3.934923 7 O 3.159647 2.443954 2.873165 3.020976 1.206805 8 O 2.424501 5.364022 2.700248 6.391668 4.892382 9 O 2.324391 4.571492 3.218379 5.653018 3.981816 10 O 3.663236 2.316985 4.015589 2.930780 1.376763 11 C 3.669885 5.914517 4.429246 6.978145 5.128261 12 H 4.054481 6.642638 4.781924 7.725518 5.984168 13 H 3.979579 6.063203 4.526554 7.083343 5.063866 14 H 4.322504 6.201716 5.191036 7.237859 5.421399 15 C 4.321714 3.681568 4.697281 4.295055 2.415132 16 H 5.196488 4.311143 5.669160 4.807429 3.246351 17 H 3.860420 4.049274 4.367009 4.856076 2.817042 18 H 4.780015 4.031814 4.929032 4.510944 2.609505 19 C 1.337170 2.426885 2.138300 3.453993 2.806577 20 H 2.144887 3.151249 3.129107 4.132244 3.467595 21 C 2.435871 1.337960 2.689758 2.151263 2.453879 22 H 3.203747 2.141021 3.405281 2.554004 3.473263 6 7 8 9 10 6 C 0.000000 7 O 3.867341 0.000000 8 O 1.206310 4.591199 0.000000 9 O 1.385971 4.109596 2.266350 0.000000 10 O 4.321946 2.267865 5.383187 3.905140 0.000000 11 C 2.412135 5.082642 2.684113 1.451062 4.907841 12 H 2.649192 5.903811 2.540701 2.099797 5.881632 13 H 2.751825 4.789205 2.825070 2.079609 4.915493 14 H 3.262297 5.544824 3.721110 2.002568 4.921903 15 C 4.533842 2.706858 5.452334 3.874544 1.453091 16 H 5.396148 3.715122 6.359579 4.558459 2.003484 17 H 3.757085 2.965999 4.620583 2.948179 2.071561 18 H 4.990852 2.478303 5.764839 4.525193 2.106201 19 C 2.498338 3.448065 3.604490 2.770206 3.203253 20 H 2.815462 4.230227 3.961426 2.633023 3.444206 21 C 3.819055 3.315380 4.858565 4.128994 3.066271 22 H 4.593706 4.327768 5.573818 4.969910 4.040786 11 12 13 14 15 11 C 0.000000 12 H 1.095387 0.000000 13 H 1.094706 1.800330 0.000000 14 H 1.094411 1.815206 1.815606 0.000000 15 C 4.475897 5.544324 4.264745 4.393068 0.000000 16 H 5.058674 6.142896 4.934474 4.747772 1.094801 17 H 3.399697 4.478380 3.197621 3.335515 1.095640 18 H 5.031931 6.079564 4.601632 5.086930 1.095098 19 C 4.221044 4.709011 4.701964 4.582301 4.166169 20 H 4.000043 4.474318 4.677866 4.137425 4.294318 21 C 5.566961 6.138239 5.927168 5.874803 4.369916 22 H 6.419533 6.893291 6.870263 6.708033 5.394799 16 17 18 19 20 16 H 0.000000 17 H 1.815898 0.000000 18 H 1.815692 1.806087 0.000000 19 C 4.845174 3.885756 4.826424 0.000000 20 H 4.781998 3.923066 5.136597 1.094788 0.000000 21 C 4.980162 4.456615 4.915562 1.476144 2.194241 22 H 5.921444 5.503675 5.959674 2.204905 2.709462 21 22 21 C 0.000000 22 H 1.091079 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900076 0.6635772 0.5352970 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2234872667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000266 0.000066 -0.000034 Rot= 1.000000 -0.000060 -0.000004 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217173705624 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.43D-05 Max=8.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=1.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.69D-07 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.19D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=1.58D-08 NDo= 69 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 -0.000065335 -0.001016247 0.000809092 2 6 -0.000318103 0.000089308 -0.000636753 3 1 -0.000039511 -0.000213477 0.000063341 4 1 -0.000027495 0.000022786 -0.000121849 5 6 -0.000921833 0.000034164 -0.000235441 6 6 0.000506749 -0.000145359 0.000134885 7 8 -0.002113543 0.000334259 0.000076870 8 8 0.001530923 0.001018054 -0.001203783 9 8 0.000291070 -0.000529833 0.000479585 10 8 -0.000688222 -0.000317355 -0.000042037 11 6 0.000994748 0.000455007 -0.000712123 12 1 0.000047359 0.000096278 -0.000058065 13 1 0.000148103 -0.000010996 -0.000104180 14 1 0.000091764 0.000083647 -0.000080890 15 6 -0.000197042 -0.000044563 0.000493097 16 1 -0.000000171 -0.000038792 0.000060941 17 1 -0.000019029 0.000020150 0.000040977 18 1 -0.000009054 0.000021202 0.000052720 19 6 0.000374647 0.000031262 0.000731225 20 1 0.000077915 0.000104478 0.000071572 21 6 0.000281924 -0.000002809 0.000166043 22 1 0.000054135 0.000008835 0.000014771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113543 RMS 0.000506598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006183072 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.55685 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678820 1.295388 0.292264 2 6 0 -2.364477 1.127060 0.029541 3 1 0 0.376682 1.564301 1.315953 4 1 0 -3.415428 1.353829 0.206742 5 6 0 -1.914743 -0.214005 0.499621 6 6 0 1.948039 0.546392 0.268730 7 8 0 -1.528056 -0.556262 1.590423 8 8 0 2.892956 0.619261 1.014988 9 8 0 1.875162 -0.417343 -0.724642 10 8 0 -1.975209 -1.077423 -0.570948 11 6 0 2.928187 -1.415569 -0.736430 12 1 0 3.911034 -0.932395 -0.714637 13 1 0 2.801681 -2.069927 0.131986 14 1 0 2.752459 -1.944116 -1.678516 15 6 0 -1.430622 -2.410850 -0.378299 16 1 0 -1.869456 -2.974079 -1.208204 17 1 0 -0.339989 -2.344027 -0.459053 18 1 0 -1.729214 -2.814336 0.595002 19 6 0 -0.104958 1.521319 -0.767250 20 1 0 0.199277 1.311491 -1.797858 21 6 0 -1.502413 1.954596 -0.572168 22 1 0 -1.779355 2.944484 -0.938418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.059250 0.000000 3 H 1.100700 3.059410 0.000000 4 H 4.095557 1.089643 3.956607 0.000000 5 C 3.007962 1.490534 3.013205 2.189963 0.000000 6 C 1.473929 4.358002 2.145222 5.424258 3.943679 7 O 3.159766 2.443261 2.863590 3.020793 1.206861 8 O 2.425258 5.373040 2.704684 6.402230 4.906517 9 O 2.323528 4.574768 3.215025 5.656400 3.987925 10 O 3.663227 2.317727 4.008802 2.930874 1.376686 11 C 3.669763 5.921484 4.427424 6.985742 5.140579 12 H 4.052663 6.646592 4.780003 7.729993 5.994179 13 H 3.982157 6.076217 4.526590 7.097897 5.081758 14 H 4.321844 6.207464 5.188463 7.243857 5.433262 15 C 4.316897 3.681742 4.683873 4.295875 2.414797 16 H 5.193599 4.312354 5.658039 4.808627 3.246033 17 H 3.853283 4.047927 4.351930 4.855486 2.817073 18 H 4.772851 4.032110 4.911928 4.513055 2.608686 19 C 1.337132 2.428115 2.138588 3.454841 2.809206 20 H 2.144489 3.153765 3.129090 4.133558 3.474857 21 C 2.437124 1.337917 2.692272 2.151104 2.453891 22 H 3.205732 2.140640 3.411098 2.553097 3.473088 6 7 8 9 10 6 C 0.000000 7 O 3.878912 0.000000 8 O 1.206267 4.610675 0.000000 9 O 1.385960 4.118339 2.266444 0.000000 10 O 4.328245 2.267835 5.393788 3.909562 0.000000 11 C 2.412536 5.100075 2.685003 1.451020 4.917827 12 H 2.647106 5.919331 2.536872 2.100037 5.889782 13 H 2.755455 4.812988 2.831917 2.079251 4.929286 14 H 3.262129 5.561916 3.720968 2.002638 4.932413 15 C 4.536439 2.706447 5.460416 3.875853 1.453175 16 H 5.398919 3.714123 6.366730 4.559923 2.003643 17 H 3.757561 2.967820 4.626641 2.947803 2.071412 18 H 4.992308 2.475929 5.773251 4.525325 2.106377 19 C 2.497705 3.449663 3.602439 2.771480 3.207777 20 H 2.813242 4.237054 3.955653 2.636143 3.455518 21 C 3.820440 3.313889 4.860190 4.130055 3.068660 22 H 4.593639 4.325900 5.572517 4.970218 4.043405 11 12 13 14 15 11 C 0.000000 12 H 1.095408 0.000000 13 H 1.094684 1.800392 0.000000 14 H 1.094426 1.815197 1.815535 0.000000 15 C 4.485316 5.552679 4.276566 4.405289 0.000000 16 H 5.066449 6.150297 4.942988 4.758584 1.094781 17 H 3.408805 4.486561 3.208513 3.348172 1.095658 18 H 5.041889 6.088453 4.614926 5.100153 1.095113 19 C 4.222112 4.706556 4.706828 4.583064 4.167809 20 H 4.001305 4.470518 4.683033 4.139077 4.304364 21 C 5.569130 6.136808 5.934462 5.876044 4.370339 22 H 6.419643 6.889179 6.875753 6.706973 5.395827 16 17 18 19 20 16 H 0.000000 17 H 1.815892 0.000000 18 H 1.815693 1.806147 0.000000 19 C 4.849382 3.884730 4.826163 0.000000 20 H 4.795150 3.930143 5.144639 1.094869 0.000000 21 C 4.983082 4.454456 4.914920 1.476031 2.193547 22 H 5.925393 5.501810 5.959690 2.204156 2.705602 21 22 21 C 0.000000 22 H 1.091199 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2914476 0.6614611 0.5338495 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0817683134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000261 0.000067 -0.000035 Rot= 1.000000 -0.000061 -0.000005 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217375955798 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.40D-05 Max=8.17D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.57D-05 Max=1.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.64D-07 Max=6.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.19D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.96D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=1.60D-08 NDo= 69 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 -0.000069515 -0.000999118 0.000768164 2 6 -0.000290791 0.000089723 -0.000602182 3 1 -0.000038830 -0.000209523 0.000057727 4 1 -0.000024616 0.000022626 -0.000115521 5 6 -0.000880806 0.000034420 -0.000219469 6 6 0.000484641 -0.000145643 0.000127868 7 8 -0.002065051 0.000306827 0.000084493 8 8 0.001448871 0.001007023 -0.001174043 9 8 0.000295615 -0.000536279 0.000476713 10 8 -0.000631259 -0.000285048 -0.000045009 11 6 0.000987303 0.000456511 -0.000693169 12 1 0.000046037 0.000096009 -0.000056547 13 1 0.000147527 -0.000008822 -0.000102512 14 1 0.000090898 0.000082840 -0.000078379 15 6 -0.000229221 -0.000050184 0.000477832 16 1 -0.000005234 -0.000036543 0.000058780 17 1 -0.000021103 0.000014628 0.000040210 18 1 -0.000014071 0.000021102 0.000050820 19 6 0.000365174 0.000031719 0.000700223 20 1 0.000075774 0.000103014 0.000070497 21 6 0.000276580 -0.000003493 0.000159451 22 1 0.000052078 0.000008212 0.000014053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065051 RMS 0.000491242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006480374 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.73372 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678364 1.288406 0.297538 2 6 0 -2.366481 1.127632 0.025464 3 1 0 0.372901 1.547496 1.322706 4 1 0 -3.418031 1.355798 0.197457 5 6 0 -1.920815 -0.213749 0.498065 6 6 0 1.951146 0.545329 0.269370 7 8 0 -1.538789 -0.554737 1.590966 8 8 0 2.900633 0.624563 1.009081 9 8 0 1.876642 -0.420133 -0.722176 10 8 0 -1.978403 -1.078839 -0.571213 11 6 0 2.935142 -1.412380 -0.741259 12 1 0 3.915532 -0.924194 -0.719437 13 1 0 2.813917 -2.071415 0.124342 14 1 0 2.760125 -1.937548 -1.685382 15 6 0 -1.432332 -2.411225 -0.374987 16 1 0 -1.870173 -2.977172 -1.203543 17 1 0 -0.341764 -2.343029 -0.455701 18 1 0 -1.730591 -2.812648 0.599285 19 6 0 -0.102511 1.521577 -0.762506 20 1 0 0.205785 1.319791 -1.793596 21 6 0 -1.500418 1.954645 -0.571106 22 1 0 -1.775069 2.945307 -0.937343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.061201 0.000000 3 H 1.100639 3.059957 0.000000 4 H 4.098171 1.089678 3.959053 0.000000 5 C 3.008723 1.490394 3.007183 2.189863 0.000000 6 C 1.474086 4.363538 2.145859 5.430478 3.952288 7 O 3.160048 2.442588 2.854103 3.020523 1.206917 8 O 2.425997 5.381735 2.709169 6.412406 4.920393 9 O 2.322670 4.578061 3.211595 5.659790 3.994029 10 O 3.662921 2.318436 4.001649 2.931013 1.376609 11 C 3.669659 5.928468 4.425596 6.993340 5.152956 12 H 4.050814 6.650455 4.778058 7.734352 6.004164 13 H 3.984845 6.089352 4.526716 7.112546 5.099831 14 H 4.321166 6.213244 5.185842 7.249884 5.445192 15 C 4.312146 3.681916 4.670385 4.296645 2.414485 16 H 5.190707 4.313490 5.646763 4.809708 3.245695 17 H 3.846473 4.046788 4.337011 4.855034 2.817251 18 H 4.765791 4.032299 4.894780 4.514960 2.607816 19 C 1.337096 2.429331 2.138878 3.455675 2.811873 20 H 2.144097 3.156336 3.129075 4.134928 3.482224 21 C 2.438341 1.337875 2.694739 2.150940 2.453934 22 H 3.207738 2.140259 3.416939 2.552182 3.472935 6 7 8 9 10 6 C 0.000000 7 O 3.890553 0.000000 8 O 1.206225 4.630098 0.000000 9 O 1.385941 4.127217 2.266539 0.000000 10 O 4.334265 2.267810 5.404064 3.913829 0.000000 11 C 2.412933 5.117703 2.685893 1.450979 4.927788 12 H 2.645005 5.934988 2.533070 2.100275 5.897827 13 H 2.759123 4.837081 2.838765 2.078896 4.943212 14 H 3.261929 5.579183 3.720791 2.002711 4.942914 15 C 4.539199 2.706078 5.468660 3.877409 1.453255 16 H 5.401848 3.713123 6.374072 4.561665 2.003801 17 H 3.758428 2.969799 4.633070 2.947858 2.071258 18 H 4.994000 2.473537 5.781920 4.525762 2.106554 19 C 2.497064 3.451493 3.600281 2.772888 3.212123 20 H 2.811032 4.244131 3.949753 2.639515 3.466746 21 C 3.821762 3.312555 4.861621 4.131214 3.070911 22 H 4.593552 4.324174 5.571051 4.970662 4.045881 11 12 13 14 15 11 C 0.000000 12 H 1.095430 0.000000 13 H 1.094663 1.800454 0.000000 14 H 1.094440 1.815186 1.815465 0.000000 15 C 4.495184 5.561435 4.288989 4.417940 0.000000 16 H 5.074774 6.158203 4.952209 4.769973 1.094762 17 H 3.418445 4.495245 3.220023 3.361286 1.095675 18 H 5.052413 6.097868 4.628990 5.113906 1.095128 19 C 4.223256 4.704074 4.711862 4.583876 4.169596 20 H 4.002695 4.466711 4.688403 4.140848 4.314668 21 C 5.571356 6.135327 5.941911 5.877330 4.370803 22 H 6.419812 6.885017 6.881386 6.705954 5.396865 16 17 18 19 20 16 H 0.000000 17 H 1.815885 0.000000 18 H 1.815692 1.806205 0.000000 19 C 4.853646 3.884141 4.826036 0.000000 20 H 4.808498 3.937769 5.152910 1.094947 0.000000 21 C 4.985931 4.452618 4.914253 1.475916 2.192864 22 H 5.929221 5.500259 5.959635 2.203413 2.701713 21 22 21 C 0.000000 22 H 1.091317 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928726 0.6593531 0.5324103 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9398443127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000257 0.000068 -0.000036 Rot= 1.000000 -0.000061 -0.000005 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217572271931 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.38D-05 Max=8.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.57D-05 Max=1.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.59D-07 Max=6.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.18D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.96D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=1.62D-08 NDo= 69 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 -0.000072499 -0.000980919 0.000727703 2 6 -0.000265490 0.000090137 -0.000568344 3 1 -0.000037948 -0.000205262 0.000052269 4 1 -0.000021962 0.000022482 -0.000109342 5 6 -0.000841875 0.000034560 -0.000204145 6 6 0.000463724 -0.000145540 0.000120345 7 8 -0.002016736 0.000280745 0.000090864 8 8 0.001369172 0.000994315 -0.001143636 9 8 0.000302246 -0.000540589 0.000471516 10 8 -0.000578590 -0.000254738 -0.000047384 11 6 0.000979202 0.000456998 -0.000673335 12 1 0.000044762 0.000095472 -0.000054969 13 1 0.000146704 -0.000006611 -0.000100624 14 1 0.000089941 0.000081815 -0.000075761 15 6 -0.000258939 -0.000055383 0.000462854 16 1 -0.000009869 -0.000034385 0.000056616 17 1 -0.000023041 0.000009531 0.000039540 18 1 -0.000018765 0.000020911 0.000048912 19 6 0.000355347 0.000031478 0.000670209 20 1 0.000073502 0.000101263 0.000069402 21 6 0.000271007 -0.000003946 0.000153827 22 1 0.000050107 0.000007665 0.000013483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016736 RMS 0.000476285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006773853 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.91059 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677880 1.281347 0.302683 2 6 0 -2.368369 1.128229 0.021502 3 1 0 0.369077 1.530543 1.329237 4 1 0 -3.420468 1.357813 0.188406 5 6 0 -1.926798 -0.213484 0.496567 6 6 0 1.954197 0.544235 0.269975 7 8 0 -1.549586 -0.553304 1.591562 8 8 0 2.908121 0.629956 1.003160 9 8 0 1.878204 -0.423023 -0.719670 10 8 0 -1.981421 -1.080141 -0.571497 11 6 0 2.942250 -1.409096 -0.746090 12 1 0 3.920095 -0.915785 -0.724252 13 1 0 2.826449 -2.072792 0.116660 14 1 0 2.767944 -1.930882 -1.692234 15 6 0 -1.434299 -2.411647 -0.371684 16 1 0 -1.871282 -2.980161 -1.198910 17 1 0 -0.343775 -2.342423 -0.452305 18 1 0 -1.732404 -2.810925 0.603534 19 6 0 -0.100065 1.521840 -0.757834 20 1 0 0.212302 1.328189 -1.789338 21 6 0 -1.498408 1.954690 -0.570046 22 1 0 -1.770817 2.946104 -0.936274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.063027 0.000000 3 H 1.100578 3.060332 0.000000 4 H 4.100654 1.089715 3.961310 0.000000 5 C 3.009394 1.490256 3.001001 2.189746 0.000000 6 C 1.474242 4.368909 2.146497 5.436505 3.960758 7 O 3.160499 2.441935 2.844731 3.020168 1.206972 8 O 2.426717 5.390109 2.713693 6.422199 4.934011 9 O 2.321823 4.581386 3.208101 5.663207 4.000147 10 O 3.662335 2.319111 3.994158 2.931200 1.376532 11 C 3.669575 5.935477 4.423763 7.000946 5.165395 12 H 4.048943 6.654240 4.776094 7.738608 6.014131 13 H 3.987630 6.102599 4.526924 7.127283 5.118076 14 H 4.320472 6.219064 5.183176 7.255947 5.457188 15 C 4.307467 3.682092 4.656840 4.297372 2.414195 16 H 5.187818 4.314553 5.635352 4.810681 3.245339 17 H 3.839986 4.045850 4.322258 4.854720 2.817570 18 H 4.758851 4.032387 4.877623 4.516666 2.606901 19 C 1.337061 2.430534 2.139168 3.456494 2.814573 20 H 2.143714 3.158953 3.129063 4.136347 3.489679 21 C 2.439524 1.337834 2.697161 2.150773 2.454009 22 H 3.209759 2.139877 3.422792 2.551259 3.472803 6 7 8 9 10 6 C 0.000000 7 O 3.902266 0.000000 8 O 1.206184 4.649459 0.000000 9 O 1.385915 4.136243 2.266636 0.000000 10 O 4.340019 2.267788 5.414018 3.917967 0.000000 11 C 2.413324 5.135522 2.686778 1.450941 4.937735 12 H 2.642895 5.950781 2.529300 2.100512 5.905779 13 H 2.762816 4.861466 2.845593 2.078545 4.957269 14 H 3.261694 5.596615 3.720577 2.002787 4.953410 15 C 4.542122 2.705747 5.477058 3.879227 1.453332 16 H 5.404931 3.712123 6.381595 4.563691 2.003959 17 H 3.759676 2.971922 4.639854 2.948351 2.071098 18 H 4.995937 2.471128 5.790840 4.526525 2.106732 19 C 2.496417 3.453548 3.598019 2.774437 3.216291 20 H 2.808834 4.251440 3.943731 2.643135 3.477874 21 C 3.823023 3.311375 4.862859 4.132484 3.073029 22 H 4.593446 4.322587 5.569418 4.971247 4.048218 11 12 13 14 15 11 C 0.000000 12 H 1.095451 0.000000 13 H 1.094642 1.800517 0.000000 14 H 1.094455 1.815175 1.815396 0.000000 15 C 4.505494 5.570587 4.302008 4.431009 0.000000 16 H 5.083639 6.166603 4.962128 4.781922 1.094744 17 H 3.428611 4.504424 3.232142 3.374846 1.095689 18 H 5.063497 6.107807 4.643815 5.128173 1.095144 19 C 4.224476 4.701577 4.717054 4.584743 4.171524 20 H 4.004211 4.462908 4.693960 4.142738 4.325206 21 C 5.573643 6.133806 5.949501 5.878668 4.371311 22 H 6.420042 6.880815 6.887150 6.704985 5.397917 16 17 18 19 20 16 H 0.000000 17 H 1.815876 0.000000 18 H 1.815690 1.806261 0.000000 19 C 4.857960 3.883976 4.826044 0.000000 20 H 4.822013 3.945918 5.161393 1.095022 0.000000 21 C 4.988714 4.451093 4.913566 1.475801 2.192192 22 H 5.932933 5.499018 5.959519 2.202676 2.697801 21 22 21 C 0.000000 22 H 1.091436 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2942829 0.6572521 0.5309782 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7975889707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000252 0.000070 -0.000037 Rot= 1.000000 -0.000062 -0.000006 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217762785227 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.35D-05 Max=8.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.56D-05 Max=1.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.54D-07 Max=6.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.18D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.96D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=1.64D-08 NDo= 69 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 -0.000074341 -0.000961661 0.000687779 2 6 -0.000242086 0.000090521 -0.000535270 3 1 -0.000036881 -0.000200708 0.000046989 4 1 -0.000019514 0.000022354 -0.000103313 5 6 -0.000804940 0.000034579 -0.000189391 6 6 0.000443993 -0.000145034 0.000112415 7 8 -0.001968618 0.000255958 0.000096060 8 8 0.001291904 0.000979997 -0.001112586 9 8 0.000310649 -0.000542794 0.000464164 10 8 -0.000530087 -0.000226401 -0.000049160 11 6 0.000970455 0.000456530 -0.000652733 12 1 0.000043534 0.000094692 -0.000053343 13 1 0.000145644 -0.000004380 -0.000098528 14 1 0.000088902 0.000080586 -0.000073056 15 6 -0.000286304 -0.000060131 0.000448115 16 1 -0.000014097 -0.000032308 0.000054448 17 1 -0.000024854 0.000004846 0.000038952 18 1 -0.000023148 0.000020641 0.000046995 19 6 0.000345219 0.000030543 0.000641100 20 1 0.000071118 0.000099238 0.000068281 21 6 0.000265231 -0.000004253 0.000149037 22 1 0.000048220 0.000007183 0.000013044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968618 RMS 0.000461699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.007063605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.08745 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677374 1.274216 0.307695 2 6 0 -2.370145 1.128851 0.017660 3 1 0 0.365226 1.513468 1.335538 4 1 0 -3.422744 1.359878 0.179597 5 6 0 -1.932697 -0.213209 0.495126 6 6 0 1.957199 0.543111 0.270540 7 8 0 -1.560444 -0.551964 1.592206 8 8 0 2.915415 0.635432 0.997232 9 8 0 1.879862 -0.426007 -0.717132 10 8 0 -1.984270 -1.081332 -0.571800 11 6 0 2.949510 -1.405719 -0.750915 12 1 0 3.924724 -0.907182 -0.729075 13 1 0 2.839266 -2.074044 0.108958 14 1 0 2.775914 -1.924132 -1.699059 15 6 0 -1.436523 -2.412116 -0.368390 16 1 0 -1.872772 -2.983049 -1.194313 17 1 0 -0.346019 -2.342197 -0.448857 18 1 0 -1.734651 -2.809174 0.607745 19 6 0 -0.097624 1.522103 -0.753236 20 1 0 0.218814 1.336662 -1.785083 21 6 0 -1.496383 1.954732 -0.568984 22 1 0 -1.766598 2.946879 -0.935204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.064738 0.000000 3 H 1.100518 3.060553 0.000000 4 H 4.103013 1.089754 3.963396 0.000000 5 C 3.009989 1.490120 2.994688 2.189613 0.000000 6 C 1.474397 4.374122 2.147136 5.442350 3.969099 7 O 3.161128 2.441300 2.835505 3.019729 1.207026 8 O 2.427414 5.398164 2.718247 6.431611 4.947373 9 O 2.320992 4.584763 3.204550 5.666669 4.006302 10 O 3.661483 2.319756 3.986358 2.931435 1.376454 11 C 3.669511 5.942515 4.421930 7.008567 5.177900 12 H 4.047057 6.657959 4.774118 7.742774 6.024089 13 H 3.990504 6.115949 4.527208 7.142100 5.136484 14 H 4.319764 6.224929 5.180471 7.262055 5.469252 15 C 4.302870 3.682272 4.643261 4.298058 2.413926 16 H 5.184937 4.315550 5.623828 4.811555 3.244966 17 H 3.833816 4.045108 4.307678 4.854540 2.818021 18 H 4.752049 4.032380 4.860494 4.518182 2.605943 19 C 1.337028 2.431723 2.139458 3.457299 2.817305 20 H 2.143337 3.161609 3.129053 4.137808 3.497206 21 C 2.440673 1.337793 2.699538 2.150603 2.454112 22 H 3.211790 2.139496 3.428645 2.550328 3.472692 6 7 8 9 10 6 C 0.000000 7 O 3.914052 0.000000 8 O 1.206145 4.668750 0.000000 9 O 1.385881 4.145433 2.266731 0.000000 10 O 4.345518 2.267770 5.423657 3.922000 0.000000 11 C 2.413708 5.153523 2.687653 1.450905 4.947676 12 H 2.640783 5.966707 2.525569 2.100746 5.913652 13 H 2.766523 4.886124 2.852383 2.078198 4.971459 14 H 3.261426 5.614203 3.720324 2.002865 4.963907 15 C 4.545211 2.705450 5.485603 3.881321 1.453406 16 H 5.408167 3.711120 6.389289 4.566007 2.004116 17 H 3.761296 2.974173 4.646978 2.949288 2.070933 18 H 4.998127 2.468706 5.800011 4.527636 2.106911 19 C 2.495764 3.455820 3.595654 2.776128 3.220283 20 H 2.806651 4.258961 3.937596 2.646999 3.488886 21 C 3.824226 3.310342 4.863903 4.133872 3.075016 22 H 4.593319 4.321134 5.567615 4.971979 4.050422 11 12 13 14 15 11 C 0.000000 12 H 1.095472 0.000000 13 H 1.094621 1.800579 0.000000 14 H 1.094470 1.815164 1.815327 0.000000 15 C 4.516243 5.580134 4.315614 4.444483 0.000000 16 H 5.093032 6.175487 4.972737 4.794409 1.094727 17 H 3.439294 4.514093 3.244858 3.388841 1.095702 18 H 5.075137 6.118267 4.659391 5.142941 1.095159 19 C 4.225775 4.699074 4.722391 4.585666 4.173587 20 H 4.005853 4.459121 4.699689 4.144748 4.335954 21 C 5.575993 6.132258 5.957222 5.880066 4.371862 22 H 6.420338 6.876585 6.893034 6.704075 5.398986 16 17 18 19 20 16 H 0.000000 17 H 1.815866 0.000000 18 H 1.815687 1.806315 0.000000 19 C 4.862313 3.884220 4.826187 0.000000 20 H 4.835664 3.954560 5.170068 1.095094 0.000000 21 C 4.991431 4.449873 4.912867 1.475684 2.191531 22 H 5.936535 5.498082 5.959350 2.201947 2.693873 21 22 21 C 0.000000 22 H 1.091553 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956785 0.6551567 0.5295520 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6548699888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000248 0.000071 -0.000037 Rot= 1.000000 -0.000063 -0.000006 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217947616342 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.70D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.32D-05 Max=7.91D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.56D-05 Max=1.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.22D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.49D-07 Max=6.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.18D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.96D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=1.67D-08 NDo= 69 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 -0.000075091 -0.000941377 0.000648475 2 6 -0.000220459 0.000090857 -0.000502988 3 1 -0.000035647 -0.000195871 0.000041901 4 1 -0.000017260 0.000022239 -0.000097438 5 6 -0.000769909 0.000034468 -0.000175191 6 6 0.000425392 -0.000144120 0.000104157 7 8 -0.001920706 0.000232402 0.000100201 8 8 0.001217170 0.000964155 -0.001080904 9 8 0.000320523 -0.000542930 0.000454826 10 8 -0.000485598 -0.000199990 -0.000050329 11 6 0.000961072 0.000455173 -0.000631474 12 1 0.000042352 0.000093685 -0.000051679 13 1 0.000144358 -0.000002144 -0.000096236 14 1 0.000087789 0.000079168 -0.000070280 15 6 -0.000311444 -0.000064412 0.000433572 16 1 -0.000017937 -0.000030303 0.000052272 17 1 -0.000026553 0.000000561 0.000038431 18 1 -0.000027228 0.000020296 0.000045068 19 6 0.000334844 0.000028927 0.000612818 20 1 0.000068639 0.000096948 0.000067118 21 6 0.000259281 -0.000004487 0.000144965 22 1 0.000046412 0.000006755 0.000012717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920706 RMS 0.000447459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.007347189 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.26432 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676852 1.267022 0.312565 2 6 0 -2.371815 1.129498 0.013941 3 1 0 0.361366 1.496296 1.341599 4 1 0 -3.424866 1.361996 0.171037 5 6 0 -1.938519 -0.212926 0.493744 6 6 0 1.960153 0.541959 0.271060 7 8 0 -1.571363 -0.550715 1.592896 8 8 0 2.922514 0.640984 0.991303 9 8 0 1.881626 -0.429077 -0.714575 10 8 0 -1.986962 -1.082413 -0.572118 11 6 0 2.956923 -1.402253 -0.755726 12 1 0 3.929424 -0.898399 -0.733898 13 1 0 2.852360 -2.075161 0.101252 14 1 0 2.784032 -1.917312 -1.705841 15 6 0 -1.439001 -2.412630 -0.365105 16 1 0 -1.874634 -2.985834 -1.189758 17 1 0 -0.348493 -2.342340 -0.445351 18 1 0 -1.737333 -2.807403 0.611912 19 6 0 -0.095191 1.522360 -0.748711 20 1 0 0.225306 1.345188 -1.780832 21 6 0 -1.494346 1.954770 -0.567915 22 1 0 -1.762408 2.947633 -0.934123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.066343 0.000000 3 H 1.100458 3.060636 0.000000 4 H 4.105258 1.089795 3.965326 0.000000 5 C 3.010521 1.489986 2.988272 2.189463 0.000000 6 C 1.474551 4.379185 2.147774 5.448018 3.977321 7 O 3.161944 2.440684 2.826455 3.019208 1.207079 8 O 2.428087 5.405904 2.722819 6.440647 4.960481 9 O 2.320183 4.588208 3.200953 5.670195 4.012513 10 O 3.660384 2.320372 3.978278 2.931720 1.376377 11 C 3.669468 5.949588 4.420098 7.016209 5.190474 12 H 4.045165 6.661624 4.772137 7.746862 6.034047 13 H 3.993454 6.129394 4.527562 7.156989 5.155045 14 H 4.319045 6.230847 5.177733 7.268215 5.481385 15 C 4.298361 3.682457 4.629672 4.298710 2.413677 16 H 5.182068 4.316484 5.612214 4.812339 3.244576 17 H 3.827958 4.044557 4.293276 4.854494 2.818596 18 H 4.745401 4.032285 4.843429 4.519516 2.604947 19 C 1.336995 2.432898 2.139747 3.458090 2.820065 20 H 2.142968 3.164296 3.129044 4.139303 3.504790 21 C 2.441791 1.337753 2.701871 2.150428 2.454244 22 H 3.213825 2.139116 3.434487 2.549391 3.472600 6 7 8 9 10 6 C 0.000000 7 O 3.925914 0.000000 8 O 1.206107 4.687963 0.000000 9 O 1.385841 4.154799 2.266826 0.000000 10 O 4.350776 2.267754 5.432986 3.925955 0.000000 11 C 2.414083 5.171703 2.688515 1.450871 4.957621 12 H 2.638674 5.982768 2.521882 2.100979 5.921457 13 H 2.770232 4.911035 2.859118 2.077857 4.985781 14 H 3.261124 5.631937 3.720033 2.002945 4.974411 15 C 4.548467 2.705183 5.494290 3.883707 1.453476 16 H 5.411553 3.710113 6.397145 4.568621 2.004272 17 H 3.763280 2.976538 4.654427 2.950677 2.070765 18 H 5.000581 2.466275 5.809431 4.529113 2.107090 19 C 2.495108 3.458301 3.593191 2.777963 3.224100 20 H 2.804484 4.266674 3.931357 2.651097 3.499767 21 C 3.825373 3.309455 4.864755 4.135387 3.076876 22 H 4.593168 4.319810 5.565643 4.972862 4.052498 11 12 13 14 15 11 C 0.000000 12 H 1.095492 0.000000 13 H 1.094600 1.800642 0.000000 14 H 1.094484 1.815153 1.815260 0.000000 15 C 4.527427 5.590071 4.329799 4.458354 0.000000 16 H 5.102945 6.184843 4.984025 4.807415 1.094710 17 H 3.450489 4.524246 3.258162 3.403263 1.095713 18 H 5.087329 6.129244 4.675707 5.158195 1.095176 19 C 4.227152 4.696576 4.727859 4.586651 4.175778 20 H 4.007618 4.455361 4.705575 4.146880 4.346884 21 C 5.578411 6.130693 5.965063 5.881531 4.372457 22 H 6.420702 6.872336 6.899025 6.703234 5.400073 16 17 18 19 20 16 H 0.000000 17 H 1.815855 0.000000 18 H 1.815683 1.806367 0.000000 19 C 4.866698 3.884855 4.826465 0.000000 20 H 4.849419 3.963663 5.178917 1.095163 0.000000 21 C 4.994084 4.448950 4.912161 1.475567 2.190881 22 H 5.940031 5.497442 5.959135 2.201225 2.689935 21 22 21 C 0.000000 22 H 1.091670 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2970600 0.6530655 0.5281304 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5115498035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000243 0.000072 -0.000037 Rot= 1.000000 -0.000063 -0.000007 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218126877138 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=7.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.55D-05 Max=1.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.18D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.44D-07 Max=6.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.18D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=1.69D-08 NDo= 69 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 -0.000074807 -0.000920109 0.000609868 2 6 -0.000200495 0.000091120 -0.000471522 3 1 -0.000034262 -0.000190769 0.000037024 4 1 -0.000015188 0.000022136 -0.000091721 5 6 -0.000736691 0.000034225 -0.000161515 6 6 0.000407878 -0.000142795 0.000095651 7 8 -0.001873010 0.000210019 0.000103387 8 8 0.001145055 0.000946875 -0.001048624 9 8 0.000331576 -0.000541044 0.000443674 10 8 -0.000444960 -0.000175449 -0.000050897 11 6 0.000951064 0.000452988 -0.000609665 12 1 0.000041215 0.000092473 -0.000049987 13 1 0.000142856 0.000000085 -0.000093763 14 1 0.000086610 0.000077572 -0.000067449 15 6 -0.000334479 -0.000068218 0.000419185 16 1 -0.000021410 -0.000028367 0.000050088 17 1 -0.000028148 -0.000003338 0.000037966 18 1 -0.000031015 0.000019883 0.000043131 19 6 0.000324269 0.000026646 0.000585298 20 1 0.000066081 0.000094408 0.000065898 21 6 0.000253182 -0.000004709 0.000141492 22 1 0.000044678 0.000006368 0.000012482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873010 RMS 0.000433544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.007622281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.44119 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676322 1.259773 0.317287 2 6 0 -2.373384 1.130172 0.010349 3 1 0 0.357514 1.479054 1.347412 4 1 0 -3.426840 1.364168 0.162731 5 6 0 -1.944268 -0.212635 0.492420 6 6 0 1.963066 0.540783 0.271532 7 8 0 -1.582342 -0.549559 1.593628 8 8 0 2.929415 0.646606 0.985379 9 8 0 1.883511 -0.432224 -0.712009 10 8 0 -1.989508 -1.083388 -0.572448 11 6 0 2.964488 -1.398700 -0.760515 12 1 0 3.934197 -0.889447 -0.738718 13 1 0 2.865722 -2.076130 0.093557 14 1 0 2.792295 -1.910436 -1.712566 15 6 0 -1.441732 -2.413189 -0.361832 16 1 0 -1.876856 -2.988515 -1.185254 17 1 0 -0.351197 -2.342840 -0.441780 18 1 0 -1.740447 -2.805618 0.616030 19 6 0 -0.092769 1.522606 -0.744262 20 1 0 0.231766 1.353745 -1.776584 21 6 0 -1.492296 1.954805 -0.566835 22 1 0 -1.758246 2.948370 -0.933023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.067851 0.000000 3 H 1.100400 3.060598 0.000000 4 H 4.107398 1.089837 3.967115 0.000000 5 C 3.011004 1.489854 2.981782 2.189297 0.000000 6 C 1.474704 4.384107 2.148411 5.453520 3.985434 7 O 3.162956 2.440085 2.817611 3.018607 1.207131 8 O 2.428734 5.413335 2.727400 6.449312 4.973338 9 O 2.319399 4.591736 3.197322 5.673801 4.018801 10 O 3.659055 2.320961 3.969948 2.932054 1.376300 11 C 3.669447 5.956702 4.418273 7.023880 5.203122 12 H 4.043271 6.665248 4.770157 7.750887 6.044015 13 H 3.996470 6.142924 4.527979 7.171943 5.173751 14 H 4.318319 6.236824 5.174966 7.274436 5.493589 15 C 4.293950 3.682648 4.616098 4.299331 2.413447 16 H 5.179218 4.317359 5.600534 4.813041 3.244170 17 H 3.822408 4.044190 4.279060 4.854577 2.819286 18 H 4.738926 4.032108 4.826466 4.520676 2.603916 19 C 1.336963 2.434059 2.140036 3.458867 2.822852 20 H 2.142605 3.167005 3.129036 4.140827 3.512414 21 C 2.442877 1.337713 2.704160 2.150250 2.454403 22 H 3.215860 2.138736 3.440307 2.548447 3.472528 6 7 8 9 10 6 C 0.000000 7 O 3.937855 0.000000 8 O 1.206071 4.707094 0.000000 9 O 1.385793 4.164357 2.266918 0.000000 10 O 4.355809 2.267739 5.442014 3.929856 0.000000 11 C 2.414448 5.190057 2.689359 1.450841 4.967582 12 H 2.636573 5.998963 2.518245 2.101208 5.929210 13 H 2.773931 4.936183 2.865780 2.077523 5.000236 14 H 3.260789 5.649811 3.719702 2.003027 4.984930 15 C 4.551895 2.704942 5.503113 3.886398 1.453543 16 H 5.415087 3.709101 6.405154 4.571537 2.004428 17 H 3.765622 2.979003 4.662187 2.952524 2.070594 18 H 5.003307 2.463838 5.819097 4.530978 2.107270 19 C 2.494449 3.460986 3.590632 2.779944 3.227746 20 H 2.802336 4.274562 3.925022 2.655422 3.510501 21 C 3.826467 3.308707 4.865417 4.137035 3.078614 22 H 4.592994 4.318613 5.563502 4.973898 4.054451 11 12 13 14 15 11 C 0.000000 12 H 1.095513 0.000000 13 H 1.094580 1.800704 0.000000 14 H 1.094498 1.815141 1.815194 0.000000 15 C 4.539043 5.600397 4.344554 4.472609 0.000000 16 H 5.113368 6.194660 4.995983 4.820922 1.094695 17 H 3.462190 4.534878 3.272046 3.418101 1.095722 18 H 5.100069 6.140735 4.692752 5.173922 1.095192 19 C 4.228607 4.694091 4.733446 4.587700 4.178090 20 H 4.009503 4.451637 4.711602 4.149131 4.357971 21 C 5.580899 6.129122 5.973012 5.883070 4.373094 22 H 6.421136 6.868078 6.905110 6.702471 5.401181 16 17 18 19 20 16 H 0.000000 17 H 1.815843 0.000000 18 H 1.815677 1.806416 0.000000 19 C 4.871104 3.885866 4.826879 0.000000 20 H 4.863248 3.973197 5.187921 1.095229 0.000000 21 C 4.996672 4.448314 4.911453 1.475449 2.190241 22 H 5.943425 5.497092 5.958881 2.200510 2.685996 21 22 21 C 0.000000 22 H 1.091786 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2984279 0.6509770 0.5267122 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3674870263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000239 0.000074 -0.000036 Rot= 1.000000 -0.000064 -0.000007 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218300672538 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.73D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.27D-05 Max=7.74D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.55D-05 Max=1.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.15D-06 Max=2.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.38D-07 Max=6.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.17D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.95D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=1.72D-08 NDo= 69 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 -0.000073553 -0.000897906 0.000572040 2 6 -0.000182087 0.000091292 -0.000440894 3 1 -0.000032747 -0.000185418 0.000032371 4 1 -0.000013285 0.000022040 -0.000086163 5 6 -0.000705187 0.000033849 -0.000148333 6 6 0.000391406 -0.000141060 0.000086976 7 8 -0.001825540 0.000188757 0.000105718 8 8 0.001075634 0.000928252 -0.001015789 9 8 0.000343531 -0.000537194 0.000430880 10 8 -0.000408005 -0.000152714 -0.000050878 11 6 0.000940444 0.000450035 -0.000587407 12 1 0.000040121 0.000091076 -0.000048275 13 1 0.000141150 0.000002290 -0.000091122 14 1 0.000085371 0.000075814 -0.000064580 15 6 -0.000355522 -0.000071548 0.000404917 16 1 -0.000024538 -0.000026492 0.000047896 17 1 -0.000029649 -0.000006872 0.000037543 18 1 -0.000034520 0.000019410 0.000041184 19 6 0.000313540 0.000023720 0.000558478 20 1 0.000063459 0.000091631 0.000064607 21 6 0.000246960 -0.000004978 0.000138509 22 1 0.000043016 0.000006014 0.000012323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825540 RMS 0.000419937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.007887156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.61805 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675790 1.252478 0.321857 2 6 0 -2.374856 1.130872 0.006887 3 1 0 0.353687 1.461769 1.352972 4 1 0 -3.428670 1.366399 0.154687 5 6 0 -1.949949 -0.212337 0.491156 6 6 0 1.965941 0.539583 0.271951 7 8 0 -1.593378 -0.548494 1.594400 8 8 0 2.936119 0.652291 0.979467 9 8 0 1.885528 -0.435441 -0.709443 10 8 0 -1.991919 -1.084260 -0.572788 11 6 0 2.972206 -1.395063 -0.765274 12 1 0 3.939046 -0.880340 -0.743528 13 1 0 2.879342 -2.076939 0.085891 14 1 0 2.800704 -1.903518 -1.719222 15 6 0 -1.444715 -2.413791 -0.358572 16 1 0 -1.879430 -2.991092 -1.180808 17 1 0 -0.354129 -2.343685 -0.438139 18 1 0 -1.743993 -2.803826 0.620094 19 6 0 -0.090361 1.522835 -0.739890 20 1 0 0.238181 1.362307 -1.772342 21 6 0 -1.490236 1.954835 -0.565741 22 1 0 -1.754108 2.949092 -0.931898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.069273 0.000000 3 H 1.100341 3.060455 0.000000 4 H 4.109442 1.089881 3.968779 0.000000 5 C 3.011454 1.489723 2.975248 2.189117 0.000000 6 C 1.474855 4.388895 2.149045 5.458864 3.993449 7 O 3.164173 2.439503 2.809005 3.017926 1.207183 8 O 2.429354 5.420462 2.731980 6.457611 4.985949 9 O 2.318645 4.595361 3.193665 5.677504 4.025184 10 O 3.657514 2.321524 3.961399 2.932439 1.376222 11 C 3.669448 5.963862 4.416457 7.031586 5.215848 12 H 4.041385 6.668842 4.768184 7.754860 6.054002 13 H 3.999543 6.156532 4.528453 7.186955 5.192594 14 H 4.317589 6.242868 5.172178 7.280727 5.505867 15 C 4.289645 3.682847 4.602565 4.299924 2.413234 16 H 5.176392 4.318177 5.588812 4.813670 3.243750 17 H 3.817161 4.043999 4.265039 4.854788 2.820084 18 H 4.732643 4.031856 4.809644 4.521672 2.602856 19 C 1.336932 2.435206 2.140322 3.459631 2.825662 20 H 2.142249 3.169729 3.129029 4.142373 3.520063 21 C 2.443933 1.337673 2.706405 2.150069 2.454588 22 H 3.217889 2.138357 3.446094 2.547497 3.472474 6 7 8 9 10 6 C 0.000000 7 O 3.949878 0.000000 8 O 1.206038 4.726137 0.000000 9 O 1.385739 4.174118 2.267007 0.000000 10 O 4.360632 2.267727 5.450749 3.933731 0.000000 11 C 2.414800 5.208579 2.690183 1.450813 4.977568 12 H 2.634487 6.015292 2.514664 2.101435 5.936925 13 H 2.777609 4.961549 2.872351 2.077195 5.014823 14 H 3.260421 5.667816 3.719331 2.003110 4.995471 15 C 4.555497 2.704725 5.512070 3.889409 1.453607 16 H 5.418769 3.708084 6.413309 4.574762 2.004582 17 H 3.768314 2.981554 4.670247 2.954838 2.070420 18 H 5.006317 2.461399 5.829009 4.533249 2.107449 19 C 2.493789 3.463867 3.587982 2.782069 3.231221 20 H 2.800208 4.282607 3.918602 2.659963 3.521075 21 C 3.827509 3.308096 4.865892 4.138823 3.080232 22 H 4.592794 4.317537 5.561191 4.975088 4.056285 11 12 13 14 15 11 C 0.000000 12 H 1.095533 0.000000 13 H 1.094560 1.800766 0.000000 14 H 1.094512 1.815130 1.815129 0.000000 15 C 4.551088 5.611109 4.359872 4.487240 0.000000 16 H 5.124290 6.204929 5.008603 4.834910 1.094680 17 H 3.474393 4.545986 3.286502 3.433350 1.095730 18 H 5.113354 6.152739 4.710516 5.190109 1.095209 19 C 4.230140 4.691629 4.739138 4.588817 4.180515 20 H 4.011504 4.447957 4.717752 4.151501 4.369188 21 C 5.583459 6.127555 5.981057 5.884690 4.373772 22 H 6.421642 6.863821 6.911277 6.701792 5.402309 16 17 18 19 20 16 H 0.000000 17 H 1.815829 0.000000 18 H 1.815670 1.806463 0.000000 19 C 4.875522 3.887236 4.827427 0.000000 20 H 4.877117 3.983128 5.197060 1.095293 0.000000 21 C 4.999197 4.447954 4.910749 1.475331 2.189612 22 H 5.946717 5.497020 5.958595 2.199803 2.682060 21 22 21 C 0.000000 22 H 1.091901 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2997827 0.6488894 0.5252962 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2225376538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000234 0.000075 -0.000035 Rot= 1.000000 -0.000064 -0.000008 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218469102232 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=7.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.55D-05 Max=1.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.12D-06 Max=2.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.33D-07 Max=6.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.17D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.95D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=1.76D-08 NDo= 69 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 -0.000071398 -0.000874827 0.000535070 2 6 -0.000165133 0.000091356 -0.000411125 3 1 -0.000031119 -0.000179842 0.000027956 4 1 -0.000011539 0.000021951 -0.000080765 5 6 -0.000675306 0.000033339 -0.000135619 6 6 0.000375930 -0.000138917 0.000078204 7 8 -0.001778307 0.000168570 0.000107290 8 8 0.001008971 0.000908387 -0.000982452 9 8 0.000356126 -0.000531444 0.000416619 10 8 -0.000374549 -0.000131717 -0.000050296 11 6 0.000929225 0.000446372 -0.000564801 12 1 0.000039069 0.000089511 -0.000046553 13 1 0.000139251 0.000004462 -0.000088328 14 1 0.000084080 0.000073908 -0.000061686 15 6 -0.000374697 -0.000074413 0.000390742 16 1 -0.000027340 -0.000024675 0.000045698 17 1 -0.000031063 -0.000010053 0.000037150 18 1 -0.000037755 0.000018884 0.000039229 19 6 0.000302699 0.000020178 0.000532300 20 1 0.000060791 0.000088634 0.000063234 21 6 0.000240640 -0.000005347 0.000135910 22 1 0.000041423 0.000005683 0.000012223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778307 RMS 0.000406623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.008139867 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.79492 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675264 1.245145 0.326267 2 6 0 -2.376237 1.131598 0.003558 3 1 0 0.349901 1.444468 1.358272 4 1 0 -3.430362 1.368690 0.146910 5 6 0 -1.955570 -0.212033 0.489952 6 6 0 1.968783 0.538364 0.272314 7 8 0 -1.604471 -0.547520 1.595209 8 8 0 2.942624 0.658032 0.973574 9 8 0 1.887688 -0.438718 -0.706889 10 8 0 -1.994207 -1.085033 -0.573135 11 6 0 2.980077 -1.391344 -0.769996 12 1 0 3.943975 -0.871088 -0.748323 13 1 0 2.893211 -2.077579 0.078270 14 1 0 2.809256 -1.896571 -1.725796 15 6 0 -1.447949 -2.414436 -0.355327 16 1 0 -1.882345 -2.993563 -1.176428 17 1 0 -0.357289 -2.344862 -0.434423 18 1 0 -1.747971 -2.802036 0.624098 19 6 0 -0.087968 1.523040 -0.735597 20 1 0 0.244538 1.370851 -1.768108 21 6 0 -1.488167 1.954859 -0.564631 22 1 0 -1.749994 2.949799 -0.930742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.070618 0.000000 3 H 1.100284 3.060224 0.000000 4 H 4.111398 1.089927 3.970331 0.000000 5 C 3.011884 1.489593 2.968699 2.188921 0.000000 6 C 1.475006 4.393559 2.149676 5.464058 4.001376 7 O 3.165605 2.438937 2.800666 3.017169 1.207234 8 O 2.429944 5.427290 2.736546 6.465551 4.998320 9 O 2.317926 4.599097 3.189995 5.681316 4.031680 10 O 3.655780 2.322063 3.952664 2.932876 1.376145 11 C 3.669473 5.971074 4.414655 7.039334 5.228656 12 H 4.039512 6.672417 4.766226 7.758794 6.064017 13 H 4.002660 6.170209 4.528978 7.202017 5.211565 14 H 4.316859 6.248985 5.169376 7.287097 5.518221 15 C 4.285457 3.683053 4.589099 4.300494 2.413039 16 H 5.173597 4.318941 5.577074 4.814232 3.243315 17 H 3.812213 4.043978 4.251223 4.855121 2.820980 18 H 4.726568 4.031534 4.793003 4.522510 2.601769 19 C 1.336901 2.436340 2.140605 3.460381 2.828495 20 H 2.141900 3.172461 3.129021 4.143934 3.527724 21 C 2.444959 1.337634 2.708606 2.149885 2.454798 22 H 3.219906 2.137978 3.451835 2.546542 3.472437 6 7 8 9 10 6 C 0.000000 7 O 3.961987 0.000000 8 O 1.206006 4.745088 0.000000 9 O 1.385679 4.184097 2.267092 0.000000 10 O 4.365260 2.267715 5.459201 3.937604 0.000000 11 C 2.415140 5.227266 2.690981 1.450789 4.987592 12 H 2.632420 6.031757 2.511143 2.101660 5.944616 13 H 2.781255 4.987116 2.878815 2.076876 5.029546 14 H 3.260023 5.685947 3.718922 2.003196 5.006044 15 C 4.559279 2.704527 5.521156 3.892754 1.453669 16 H 5.422597 3.707063 6.421603 4.578302 2.004735 17 H 3.771351 2.984177 4.678595 2.957625 2.070245 18 H 5.009620 2.458961 5.839168 4.535947 2.107628 19 C 2.493130 3.466938 3.585246 2.784338 3.234529 20 H 2.798103 4.290791 3.912109 2.664708 3.531473 21 C 3.828503 3.307618 4.866183 4.140754 3.081735 22 H 4.592566 4.316578 5.558712 4.976434 4.058003 11 12 13 14 15 11 C 0.000000 12 H 1.095553 0.000000 13 H 1.094541 1.800827 0.000000 14 H 1.094526 1.815119 1.815066 0.000000 15 C 4.563560 5.622207 4.375745 4.502239 0.000000 16 H 5.135702 6.215640 5.021875 4.849362 1.094666 17 H 3.487093 4.557567 3.301522 3.449002 1.095735 18 H 5.127181 6.165253 4.728989 5.206744 1.095226 19 C 4.231750 4.689197 4.744919 4.590004 4.183045 20 H 4.013617 4.444331 4.724007 4.153988 4.380509 21 C 5.586094 6.126000 5.989186 5.886396 4.374490 22 H 6.422221 6.859572 6.917513 6.701207 5.403458 16 17 18 19 20 16 H 0.000000 17 H 1.815814 0.000000 18 H 1.815663 1.806508 0.000000 19 C 4.879941 3.888947 4.828111 0.000000 20 H 4.890995 3.993425 5.206316 1.095354 0.000000 21 C 5.001655 4.447858 4.910053 1.475213 2.188993 22 H 5.949911 5.497218 5.958283 2.199103 2.678137 21 22 21 C 0.000000 22 H 1.092015 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011254 0.6468012 0.5238811 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0765567425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000230 0.000076 -0.000034 Rot= 1.000000 -0.000064 -0.000008 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218632262395 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.22D-05 Max=7.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.54D-05 Max=1.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.09D-06 Max=2.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.27D-07 Max=5.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.17D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.95D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=1.81D-08 NDo= 69 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 -0.000068413 -0.000850945 0.000499032 2 6 -0.000149529 0.000091296 -0.000382234 3 1 -0.000029396 -0.000174062 0.000023792 4 1 -0.000009942 0.000021865 -0.000075530 5 6 -0.000646951 0.000032698 -0.000123355 6 6 0.000361401 -0.000136378 0.000069406 7 8 -0.001731322 0.000149409 0.000108195 8 8 0.000945120 0.000887390 -0.000948673 9 8 0.000369109 -0.000523873 0.000401062 10 8 -0.000344412 -0.000112381 -0.000049176 11 6 0.000917418 0.000442059 -0.000541943 12 1 0.000038057 0.000087796 -0.000044830 13 1 0.000137171 0.000006586 -0.000085395 14 1 0.000082744 0.000071869 -0.000058782 15 6 -0.000392109 -0.000076826 0.000376636 16 1 -0.000029840 -0.000022914 0.000043495 17 1 -0.000032397 -0.000012903 0.000036777 18 1 -0.000040729 0.000018310 0.000037268 19 6 0.000291790 0.000016052 0.000506715 20 1 0.000058091 0.000085435 0.000061769 21 6 0.000234247 -0.000005850 0.000133602 22 1 0.000039894 0.000005368 0.000012168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731322 RMS 0.000393592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.008378437 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.97179 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674750 1.237783 0.330515 2 6 0 -2.377532 1.132352 0.000366 3 1 0 0.346173 1.427179 1.363309 4 1 0 -3.431921 1.371046 0.139407 5 6 0 -1.961134 -0.211724 0.488810 6 6 0 1.971598 0.537128 0.272618 7 8 0 -1.615620 -0.546638 1.596054 8 8 0 2.948932 0.663822 0.967706 9 8 0 1.890002 -0.442047 -0.704356 10 8 0 -1.996383 -1.085709 -0.573486 11 6 0 2.988100 -1.387545 -0.774674 12 1 0 3.948986 -0.861703 -0.753100 13 1 0 2.907320 -2.078037 0.070709 14 1 0 2.817950 -1.889609 -1.732274 15 6 0 -1.451434 -2.415122 -0.352100 16 1 0 -1.885594 -2.995927 -1.172122 17 1 0 -0.360678 -2.346361 -0.430628 18 1 0 -1.752381 -2.800252 0.628035 19 6 0 -0.085594 1.523213 -0.731386 20 1 0 0.250826 1.379351 -1.763886 21 6 0 -1.486089 1.954876 -0.563500 22 1 0 -1.745899 2.950492 -0.929549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.071895 0.000000 3 H 1.100226 3.059919 0.000000 4 H 4.113275 1.089975 3.971786 0.000000 5 C 3.012310 1.489465 2.962164 2.188712 0.000000 6 C 1.475155 4.398106 2.150303 5.469111 4.009226 7 O 3.167261 2.438388 2.792625 3.016335 1.207284 8 O 2.430504 5.433827 2.741089 6.473139 5.010455 9 O 2.317245 4.602956 3.186323 5.685254 4.038309 10 O 3.653872 2.322578 3.943773 2.933365 1.376069 11 C 3.669521 5.978342 4.412870 7.047130 5.241552 12 H 4.037658 6.675986 4.764286 7.762701 6.074070 13 H 4.005812 6.183947 4.529550 7.217123 5.230657 14 H 4.316131 6.255183 5.166566 7.293555 5.530656 15 C 4.281395 3.683268 4.575729 4.301044 2.412859 16 H 5.170840 4.319654 5.565345 4.814737 3.242867 17 H 3.807563 4.044118 4.237623 4.855573 2.821967 18 H 4.720722 4.031148 4.776581 4.523200 2.600661 19 C 1.336871 2.437460 2.140886 3.461119 2.831349 20 H 2.141557 3.175194 3.129014 4.145506 3.535382 21 C 2.445957 1.337595 2.710764 2.149698 2.455031 22 H 3.221906 2.137601 3.457521 2.545582 3.472417 6 7 8 9 10 6 C 0.000000 7 O 3.974187 0.000000 8 O 1.205977 4.763944 0.000000 9 O 1.385612 4.194307 2.267172 0.000000 10 O 4.369710 2.267704 5.467382 3.941499 0.000000 11 C 2.415464 5.246114 2.691752 1.450769 4.997665 12 H 2.630378 6.048357 2.507689 2.101880 5.952298 13 H 2.784858 5.012868 2.885155 2.076565 5.044403 14 H 3.259595 5.704199 3.718476 2.003282 5.016657 15 C 4.563245 2.704347 5.530371 3.896447 1.453727 16 H 5.426572 3.706036 6.430029 4.582165 2.004888 17 H 3.774729 2.986858 4.687222 2.960895 2.070068 18 H 5.013227 2.456530 5.849575 4.539091 2.107807 19 C 2.492473 3.470193 3.582431 2.786747 3.237672 20 H 2.796023 4.299098 3.905554 2.669643 3.541683 21 C 3.829451 3.307268 4.866294 4.142833 3.083124 22 H 4.592310 4.315734 5.556067 4.977933 4.059611 11 12 13 14 15 11 C 0.000000 12 H 1.095572 0.000000 13 H 1.094521 1.800888 0.000000 14 H 1.094540 1.815108 1.815005 0.000000 15 C 4.576456 5.633689 4.392167 4.517597 0.000000 16 H 5.147597 6.226783 5.035790 4.864261 1.094653 17 H 3.500287 4.569617 3.317099 3.465051 1.095739 18 H 5.141546 6.178276 4.748160 5.223816 1.095244 19 C 4.233436 4.686803 4.750777 4.591263 4.185674 20 H 4.015834 4.440765 4.730352 4.156588 4.391908 21 C 5.588805 6.124467 5.997386 5.888196 4.375246 22 H 6.422874 6.855340 6.923804 6.700721 5.404626 16 17 18 19 20 16 H 0.000000 17 H 1.815797 0.000000 18 H 1.815654 1.806550 0.000000 19 C 4.884351 3.890980 4.828929 0.000000 20 H 4.904848 4.004053 5.215669 1.095414 0.000000 21 C 5.004046 4.448015 4.909369 1.475095 2.188385 22 H 5.953004 5.497673 5.957950 2.198411 2.674231 21 22 21 C 0.000000 22 H 1.092129 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024567 0.6447105 0.5224657 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9293997122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000226 0.000078 -0.000032 Rot= 1.000000 -0.000064 -0.000008 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218790247201 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.78D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.19D-05 Max=7.70D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.54D-05 Max=1.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.06D-06 Max=2.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.22D-07 Max=5.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.16D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=1.86D-08 NDo= 69 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 -0.000064676 -0.000826335 0.000464001 2 6 -0.000135178 0.000091095 -0.000354235 3 1 -0.000027599 -0.000168105 0.000019888 4 1 -0.000008478 0.000021779 -0.000070458 5 6 -0.000620030 0.000031935 -0.000111514 6 6 0.000347775 -0.000133450 0.000060651 7 8 -0.001684600 0.000131235 0.000108513 8 8 0.000884117 0.000865367 -0.000914526 9 8 0.000382245 -0.000514568 0.000384383 10 8 -0.000317408 -0.000094637 -0.000047555 11 6 0.000905041 0.000437151 -0.000518929 12 1 0.000037081 0.000085950 -0.000043112 13 1 0.000134923 0.000008653 -0.000082340 14 1 0.000081368 0.000069711 -0.000055882 15 6 -0.000407868 -0.000078805 0.000362586 16 1 -0.000032056 -0.000021207 0.000041290 17 1 -0.000033658 -0.000015439 0.000036412 18 1 -0.000043453 0.000017695 0.000035302 19 6 0.000280854 0.000011382 0.000481683 20 1 0.000055374 0.000082055 0.000060205 21 6 0.000227800 -0.000006526 0.000131495 22 1 0.000038427 0.000005062 0.000012142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684600 RMS 0.000380837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.008601712 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 14.14866 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674255 1.230401 0.334594 2 6 0 -2.378743 1.133131 -0.002687 3 1 0 0.342519 1.409930 1.368079 4 1 0 -3.433352 1.373468 0.132183 5 6 0 -1.966647 -0.211410 0.487731 6 6 0 1.974389 0.535879 0.272859 7 8 0 -1.626823 -0.545847 1.596931 8 8 0 2.955044 0.669653 0.961871 9 8 0 1.892479 -0.445418 -0.701854 10 8 0 -1.998459 -1.086292 -0.573837 11 6 0 2.996277 -1.383669 -0.779302 12 1 0 3.954083 -0.852194 -0.757854 13 1 0 2.921659 -2.078303 0.063226 14 1 0 2.826786 -1.882645 -1.738646 15 6 0 -1.455170 -2.415849 -0.348892 16 1 0 -1.889169 -2.998182 -1.167899 17 1 0 -0.364297 -2.348168 -0.426751 18 1 0 -1.757223 -2.798482 0.631900 19 6 0 -0.083239 1.523349 -0.727258 20 1 0 0.257032 1.387781 -1.759680 21 6 0 -1.484003 1.954883 -0.562348 22 1 0 -1.741822 2.951171 -0.928316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.073113 0.000000 3 H 1.100169 3.059556 0.000000 4 H 4.115080 1.090024 3.973156 0.000000 5 C 3.012746 1.489337 2.955673 2.188488 0.000000 6 C 1.475304 4.402545 2.150924 5.474031 4.017011 7 O 3.169151 2.437854 2.784914 3.015428 1.207333 8 O 2.431031 5.440080 2.745597 6.480382 5.022362 9 O 2.316606 4.606950 3.182659 5.689327 4.045086 10 O 3.651810 2.323073 3.934760 2.933906 1.375993 11 C 3.669592 5.985671 4.411108 7.054980 5.254538 12 H 4.035829 6.679557 4.762373 7.766591 6.084170 13 H 4.008988 6.197735 4.530163 7.232264 5.249859 14 H 4.315411 6.261469 5.163756 7.300110 5.543174 15 C 4.277469 3.683491 4.562483 4.301577 2.412694 16 H 5.168128 4.320318 5.553653 4.815189 3.242408 17 H 3.803208 4.044412 4.224252 4.856139 2.823036 18 H 4.715122 4.030704 4.760421 4.523749 2.599535 19 C 1.336842 2.438568 2.141161 3.461844 2.834221 20 H 2.141221 3.177921 3.129006 4.147082 3.543023 21 C 2.446928 1.337557 2.712878 2.149507 2.455288 22 H 3.223883 2.137224 3.463139 2.544618 3.472414 6 7 8 9 10 6 C 0.000000 7 O 3.986481 0.000000 8 O 1.205950 4.782703 0.000000 9 O 1.385539 4.204757 2.267247 0.000000 10 O 4.373998 2.267693 5.475303 3.945441 0.000000 11 C 2.415773 5.265119 2.692492 1.450752 5.007798 12 H 2.628365 6.065095 2.504307 2.102098 5.959985 13 H 2.788407 5.038786 2.891356 2.076264 5.059397 14 H 3.259140 5.722564 3.717993 2.003370 5.027321 15 C 4.567401 2.704182 5.539712 3.900504 1.453783 16 H 5.430695 3.705004 6.438582 4.586356 2.005038 17 H 3.778444 2.989585 4.696120 2.964654 2.069892 18 H 5.017151 2.454110 5.860231 4.542701 2.107984 19 C 2.491820 3.473626 3.579542 2.789292 3.240652 20 H 2.793970 4.307513 3.898951 2.674752 3.551689 21 C 3.830355 3.307044 4.866230 4.145062 3.084403 22 H 4.592024 4.315001 5.553259 4.979583 4.061111 11 12 13 14 15 11 C 0.000000 12 H 1.095591 0.000000 13 H 1.094503 1.800948 0.000000 14 H 1.094553 1.815098 1.814945 0.000000 15 C 4.589774 5.645554 4.409128 4.533307 0.000000 16 H 5.159965 6.238349 5.050338 4.879591 1.094641 17 H 3.513973 4.582137 3.333229 3.481493 1.095740 18 H 5.156447 6.191806 4.768017 5.241315 1.095261 19 C 4.235195 4.684454 4.756698 4.592597 4.188392 20 H 4.018151 4.437266 4.736767 4.159299 4.403357 21 C 5.591592 6.122964 6.005646 5.890094 4.376036 22 H 6.423599 6.851130 6.930139 6.700343 5.405812 16 17 18 19 20 16 H 0.000000 17 H 1.815779 0.000000 18 H 1.815645 1.806590 0.000000 19 C 4.888741 3.893320 4.829882 0.000000 20 H 4.918643 4.014980 5.225100 1.095472 0.000000 21 C 5.006366 4.448413 4.908703 1.474977 2.187787 22 H 5.955998 5.498376 5.957603 2.197726 2.670351 21 22 21 C 0.000000 22 H 1.092242 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037776 0.6426156 0.5210488 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7809241978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000221 0.000079 -0.000030 Rot= 1.000000 -0.000064 -0.000008 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218943150190 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.16D-05 Max=7.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.53D-05 Max=1.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.03D-06 Max=2.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.16D-07 Max=5.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.16D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=1.91D-08 NDo= 69 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 -0.000060263 -0.000801081 0.000430045 2 6 -0.000121991 0.000090743 -0.000327151 3 1 -0.000025745 -0.000161996 0.000016252 4 1 -0.000007138 0.000021691 -0.000065552 5 6 -0.000594454 0.000031051 -0.000100081 6 6 0.000334997 -0.000130149 0.000051999 7 8 -0.001638152 0.000114011 0.000108326 8 8 0.000825992 0.000842437 -0.000880083 9 8 0.000395318 -0.000503623 0.000366753 10 8 -0.000293349 -0.000078406 -0.000045470 11 6 0.000892106 0.000431702 -0.000495853 12 1 0.000036140 0.000083989 -0.000041407 13 1 0.000132519 0.000010653 -0.000079178 14 1 0.000079956 0.000067450 -0.000052997 15 6 -0.000422071 -0.000080376 0.000348580 16 1 -0.000034009 -0.000019552 0.000039086 17 1 -0.000034852 -0.000017681 0.000036048 18 1 -0.000045936 0.000017046 0.000033334 19 6 0.000269929 0.000006214 0.000457170 20 1 0.000052655 0.000078514 0.000058536 21 6 0.000221330 -0.000007396 0.000129510 22 1 0.000037019 0.000004759 0.000012134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638152 RMS 0.000368353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.008807655 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 14.32552 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673787 1.223008 0.338500 2 6 0 -2.379877 1.133937 -0.005597 3 1 0 0.338953 1.392749 1.372581 4 1 0 -3.434660 1.375961 0.125244 5 6 0 -1.972114 -0.211094 0.486715 6 6 0 1.977163 0.534619 0.273036 7 8 0 -1.638080 -0.545148 1.597840 8 8 0 2.960962 0.675520 0.956076 9 8 0 1.895127 -0.448821 -0.699393 10 8 0 -2.000448 -1.086785 -0.574186 11 6 0 3.004606 -1.379717 -0.783871 12 1 0 3.959269 -0.842573 -0.762582 13 1 0 2.936219 -2.078367 0.055836 14 1 0 2.835764 -1.875692 -1.744899 15 6 0 -1.459159 -2.416613 -0.345707 16 1 0 -1.893061 -3.000325 -1.163768 17 1 0 -0.368149 -2.350273 -0.422788 18 1 0 -1.762496 -2.796734 0.635686 19 6 0 -0.080907 1.523439 -0.723218 20 1 0 0.263145 1.396114 -1.755496 21 6 0 -1.481910 1.954879 -0.561174 22 1 0 -1.737760 2.951835 -0.927039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.074280 0.000000 3 H 1.100112 3.059149 0.000000 4 H 4.116821 1.090075 3.974454 0.000000 5 C 3.013206 1.489211 2.949254 2.188251 0.000000 6 C 1.475451 4.406883 2.151539 5.478826 4.024741 7 O 3.171284 2.437335 2.777561 3.014449 1.207381 8 O 2.431525 5.446056 2.750059 6.487287 5.034047 9 O 2.316011 4.611088 3.179014 5.693548 4.052027 10 O 3.649613 2.323546 3.925657 2.934498 1.375917 11 C 3.669688 5.993064 4.409371 7.062888 5.267619 12 H 4.034030 6.683142 4.760491 7.770477 6.094326 13 H 4.012178 6.211565 4.530811 7.247434 5.269165 14 H 4.314701 6.267850 5.160954 7.306771 5.555779 15 C 4.273692 3.683722 4.549391 4.302094 2.412544 16 H 5.165469 4.320934 5.542026 4.815595 3.241937 17 H 3.799148 4.044851 4.211122 4.856814 2.824179 18 H 4.709790 4.030208 4.744562 4.524164 2.598397 19 C 1.336813 2.439662 2.141433 3.462557 2.837112 20 H 2.140891 3.180636 3.128996 4.148657 3.550635 21 C 2.447872 1.337518 2.714947 2.149313 2.455567 22 H 3.225832 2.136848 3.468679 2.543649 3.472426 6 7 8 9 10 6 C 0.000000 7 O 3.998874 0.000000 8 O 1.205926 4.801363 0.000000 9 O 1.385461 4.215461 2.267317 0.000000 10 O 4.378142 2.267681 5.482975 3.949453 0.000000 11 C 2.416065 5.284277 2.693199 1.450740 5.018001 12 H 2.626387 6.081971 2.501002 2.102312 5.967693 13 H 2.791892 5.064854 2.897402 2.075973 5.074529 14 H 3.258659 5.741039 3.717476 2.003458 5.038045 15 C 4.571753 2.704029 5.549180 3.904937 1.453837 16 H 5.434968 3.703970 6.447257 4.590882 2.005188 17 H 3.782494 2.992347 4.705281 2.968914 2.069716 18 H 5.021402 2.451705 5.871138 4.546795 2.108159 19 C 2.491172 3.477233 3.576586 2.791968 3.243473 20 H 2.791948 4.316019 3.892313 2.680020 3.561479 21 C 3.831218 3.306942 4.865997 4.147440 3.085574 22 H 4.591707 4.314376 5.550291 4.981381 4.062506 11 12 13 14 15 11 C 0.000000 12 H 1.095609 0.000000 13 H 1.094485 1.801007 0.000000 14 H 1.094566 1.815088 1.814887 0.000000 15 C 4.603513 5.657804 4.426623 4.549362 0.000000 16 H 5.172798 6.250329 5.065510 4.895335 1.094630 17 H 3.528148 4.595124 3.349904 3.498323 1.095740 18 H 5.171879 6.205844 4.788549 5.259230 1.095279 19 C 4.237025 4.682156 4.762665 4.594006 4.191193 20 H 4.020560 4.433840 4.743234 4.162115 4.414830 21 C 5.594456 6.121498 6.013953 5.892095 4.376858 22 H 6.424397 6.846950 6.936502 6.700078 5.407014 16 17 18 19 20 16 H 0.000000 17 H 1.815759 0.000000 18 H 1.815635 1.806626 0.000000 19 C 4.893100 3.895947 4.830968 0.000000 20 H 4.932347 4.026172 5.234591 1.095527 0.000000 21 C 5.008614 4.449039 4.908057 1.474859 2.187199 22 H 5.958890 5.499314 5.957244 2.197049 2.666502 21 22 21 C 0.000000 22 H 1.092355 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050891 0.6405148 0.5196292 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6309915447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000217 0.000080 -0.000028 Rot= 1.000000 -0.000064 -0.000009 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219091065557 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.14D-05 Max=7.87D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.53D-05 Max=1.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.00D-06 Max=2.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.10D-07 Max=5.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.15D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=1.96D-08 NDo= 69 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 -0.000055254 -0.000775277 0.000397231 2 6 -0.000109877 0.000090231 -0.000300994 3 1 -0.000023853 -0.000155765 0.000012890 4 1 -0.000005913 0.000021599 -0.000060812 5 6 -0.000570137 0.000030054 -0.000089048 6 6 0.000323018 -0.000126497 0.000043513 7 8 -0.001591991 0.000097705 0.000107703 8 8 0.000770759 0.000818718 -0.000845429 9 8 0.000408123 -0.000491143 0.000348339 10 8 -0.000272048 -0.000063616 -0.000042961 11 6 0.000878631 0.000425766 -0.000472806 12 1 0.000035232 0.000081930 -0.000039724 13 1 0.000129972 0.000012575 -0.000075926 14 1 0.000078516 0.000065100 -0.000050139 15 6 -0.000434813 -0.000081563 0.000334618 16 1 -0.000035718 -0.000017949 0.000036890 17 1 -0.000035983 -0.000019647 0.000035674 18 1 -0.000048190 0.000016369 0.000031368 19 6 0.000259054 0.000000599 0.000433149 20 1 0.000049949 0.000074837 0.000056759 21 6 0.000214856 -0.000008479 0.000127574 22 1 0.000035667 0.000004454 0.000012131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591991 RMS 0.000356137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.008994736 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 14.50239 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673352 1.215614 0.342231 2 6 0 -2.380935 1.134769 -0.008361 3 1 0 0.335491 1.375665 1.376812 4 1 0 -3.435849 1.378525 0.118595 5 6 0 -1.977540 -0.210775 0.485766 6 6 0 1.979925 0.533353 0.273145 7 8 0 -1.649388 -0.544542 1.598780 8 8 0 2.966690 0.681415 0.950329 9 8 0 1.897956 -0.452245 -0.696982 10 8 0 -2.002361 -1.087191 -0.574528 11 6 0 3.013087 -1.375691 -0.788376 12 1 0 3.964547 -0.832849 -0.767281 13 1 0 2.950990 -2.078219 0.048557 14 1 0 2.844883 -1.868764 -1.751022 15 6 0 -1.463401 -2.417415 -0.342548 16 1 0 -1.897266 -3.002355 -1.159738 17 1 0 -0.372235 -2.352664 -0.418738 18 1 0 -1.768203 -2.795012 0.639385 19 6 0 -0.078599 1.523476 -0.719269 20 1 0 0.269155 1.404326 -1.751340 21 6 0 -1.479811 1.954859 -0.559976 22 1 0 -1.733712 2.952482 -0.925716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.075406 0.000000 3 H 1.100056 3.058710 0.000000 4 H 4.118505 1.090127 3.975691 0.000000 5 C 3.013704 1.489086 2.942935 2.188002 0.000000 6 C 1.475597 4.411127 2.152146 5.483503 4.032426 7 O 3.173670 2.436831 2.770597 3.013398 1.207429 8 O 2.431985 5.451762 2.754465 6.493862 5.045516 9 O 2.315464 4.615379 3.175401 5.697926 4.059147 10 O 3.647300 2.323999 3.916496 2.935143 1.375843 11 C 3.669808 6.000525 4.407665 7.070860 5.280797 12 H 4.032268 6.686750 4.758646 7.774368 6.104547 13 H 4.015372 6.225428 4.531491 7.262623 5.288564 14 H 4.314005 6.274333 5.158169 7.313545 5.568475 15 C 4.270074 3.683960 4.536482 4.302600 2.412406 16 H 5.162872 4.321504 5.530493 4.815961 3.241458 17 H 3.795382 4.045426 4.198251 4.857594 2.825388 18 H 4.704743 4.029664 4.729046 4.524453 2.597249 19 C 1.336784 2.440745 2.141698 3.463258 2.840020 20 H 2.140567 3.183334 3.128986 4.150226 3.558206 21 C 2.448790 1.337480 2.716971 2.149117 2.455867 22 H 3.227748 2.136474 3.474131 2.542675 3.472453 6 7 8 9 10 6 C 0.000000 7 O 4.011368 0.000000 8 O 1.205905 4.819921 0.000000 9 O 1.385377 4.226428 2.267380 0.000000 10 O 4.382158 2.267670 5.490412 3.953559 0.000000 11 C 2.416340 5.303583 2.693869 1.450731 5.028288 12 H 2.624446 6.098986 2.497778 2.102522 5.975436 13 H 2.795302 5.091054 2.903277 2.075693 5.089799 14 H 3.258154 5.759619 3.716926 2.003546 5.048838 15 C 4.576309 2.703886 5.558776 3.909762 1.453887 16 H 5.439393 3.702933 6.456052 4.595750 2.005335 17 H 3.786878 2.995130 4.714700 2.973681 2.069541 18 H 5.025993 2.449321 5.882299 4.551391 2.108333 19 C 2.490531 3.481009 3.573571 2.794770 3.246135 20 H 2.789957 4.324603 3.885654 2.685427 3.571040 21 C 3.832041 3.306960 4.865599 4.149968 3.086639 22 H 4.591356 4.313857 5.547168 4.983322 4.063800 11 12 13 14 15 11 C 0.000000 12 H 1.095627 0.000000 13 H 1.094467 1.801065 0.000000 14 H 1.094578 1.815079 1.814831 0.000000 15 C 4.617672 5.670438 4.444644 4.565756 0.000000 16 H 5.186088 6.262717 5.081298 4.911479 1.094620 17 H 3.542811 4.608578 3.367121 3.515535 1.095738 18 H 5.187842 6.220387 4.809745 5.277551 1.095298 19 C 4.238922 4.679914 4.768665 4.595492 4.194069 20 H 4.023052 4.430490 4.749735 4.165032 4.426302 21 C 5.597397 6.120076 6.022294 5.894206 4.377708 22 H 6.425265 6.842805 6.942880 6.699931 5.408230 16 17 18 19 20 16 H 0.000000 17 H 1.815737 0.000000 18 H 1.815625 1.806661 0.000000 19 C 4.897419 3.898846 4.832188 0.000000 20 H 4.945929 4.037596 5.244124 1.095582 0.000000 21 C 5.010784 4.449879 4.907435 1.474741 2.186622 22 H 5.961678 5.500474 5.956880 2.196379 2.662690 21 22 21 C 0.000000 22 H 1.092466 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3063922 0.6384063 0.5182060 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4794686615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000213 0.000082 -0.000026 Rot= 1.000000 -0.000063 -0.000009 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219234089106 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.11D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.53D-05 Max=1.19D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.98D-06 Max=2.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.04D-07 Max=5.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.15D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.00D-08 NDo= 69 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 -0.000049732 -0.000749017 0.000365617 2 6 -0.000098754 0.000089552 -0.000275784 3 1 -0.000021940 -0.000149441 0.000009807 4 1 -0.000004794 0.000021498 -0.000056242 5 6 -0.000546995 0.000028950 -0.000078405 6 6 0.000311788 -0.000122516 0.000035243 7 8 -0.001546132 0.000082291 0.000106710 8 8 0.000718420 0.000794328 -0.000810647 9 8 0.000420478 -0.000477241 0.000329307 10 8 -0.000253320 -0.000050193 -0.000040072 11 6 0.000864633 0.000419394 -0.000449876 12 1 0.000034354 0.000079788 -0.000038069 13 1 0.000127297 0.000014413 -0.000072603 14 1 0.000077048 0.000062678 -0.000047320 15 6 -0.000446181 -0.000082398 0.000320706 16 1 -0.000037201 -0.000016399 0.000034705 17 1 -0.000037056 -0.000021356 0.000035286 18 1 -0.000050223 0.000015671 0.000029407 19 6 0.000248269 -0.000005407 0.000409605 20 1 0.000047269 0.000071045 0.000054875 21 6 0.000208402 -0.000009785 0.000125623 22 1 0.000034370 0.000004144 0.000012124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546132 RMS 0.000344189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.009161516 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 14.67926 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672956 1.208227 0.345783 2 6 0 -2.381922 1.135625 -0.010978 3 1 0 0.332148 1.358706 1.380773 4 1 0 -3.436922 1.381163 0.112242 5 6 0 -1.982929 -0.210455 0.484883 6 6 0 1.982679 0.532084 0.273184 7 8 0 -1.660746 -0.544027 1.599747 8 8 0 2.972231 0.687331 0.944636 9 8 0 1.900973 -0.455680 -0.694631 10 8 0 -2.004210 -1.087515 -0.574862 11 6 0 3.021719 -1.371592 -0.792810 12 1 0 3.969919 -0.823032 -0.771948 13 1 0 2.965962 -2.077850 0.041403 14 1 0 2.854143 -1.861872 -1.757005 15 6 0 -1.467898 -2.418254 -0.339419 16 1 0 -1.901776 -3.004270 -1.155817 17 1 0 -0.376559 -2.355330 -0.414599 18 1 0 -1.774343 -2.793324 0.642992 19 6 0 -0.076315 1.523452 -0.715414 20 1 0 0.275052 1.412389 -1.747219 21 6 0 -1.477706 1.954822 -0.558754 22 1 0 -1.729673 2.953111 -0.924346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.076497 0.000000 3 H 1.099999 3.058253 0.000000 4 H 4.120139 1.090181 3.976878 0.000000 5 C 3.014256 1.488962 2.936745 2.187739 0.000000 6 C 1.475741 4.415286 2.152744 5.488069 4.040078 7 O 3.176316 2.436342 2.764049 3.012280 1.207475 8 O 2.432411 5.457208 2.758803 6.500117 5.056778 9 O 2.314967 4.619829 3.171830 5.702469 4.066458 10 O 3.644892 2.324432 3.907310 2.935838 1.375771 11 C 3.669952 6.008056 4.405994 7.078900 5.294076 12 H 4.030546 6.690389 4.756844 7.778274 6.114840 13 H 4.018560 6.239313 4.532196 7.277823 5.308046 14 H 4.313328 6.280922 5.155408 7.320441 5.581264 15 C 4.266629 3.684206 4.523787 4.303094 2.412282 16 H 5.160347 4.322029 5.519082 4.816292 3.240970 17 H 3.791913 4.046129 4.185653 4.858473 2.826655 18 H 4.700002 4.029079 4.713913 4.524622 2.596097 19 C 1.336755 2.441815 2.141958 3.463948 2.842943 20 H 2.140249 3.186008 3.128973 4.151785 3.565723 21 C 2.449681 1.337441 2.718950 2.148918 2.456187 22 H 3.229625 2.136100 3.479483 2.541699 3.472494 6 7 8 9 10 6 C 0.000000 7 O 4.023969 0.000000 8 O 1.205886 4.838376 0.000000 9 O 1.385287 4.237666 2.267436 0.000000 10 O 4.386065 2.267658 5.497628 3.957778 0.000000 11 C 2.416595 5.323032 2.694500 1.450727 5.038667 12 H 2.622549 6.116140 2.494642 2.102728 5.983227 13 H 2.798629 5.117370 2.908968 2.075424 5.105208 14 H 3.257629 5.778297 3.716348 2.003634 5.059712 15 C 4.581075 2.703753 5.568500 3.914992 1.453936 16 H 5.443972 3.701895 6.464964 4.600967 2.005480 17 H 3.791597 2.997924 4.724372 2.978966 2.069369 18 H 5.030935 2.446962 5.893717 4.556507 2.108505 19 C 2.489898 3.484948 3.570504 2.797689 3.248643 20 H 2.788002 4.333250 3.878990 2.690955 3.580360 21 C 3.832827 3.307095 4.865044 4.152643 3.087601 22 H 4.590970 4.313441 5.543893 4.985400 4.064993 11 12 13 14 15 11 C 0.000000 12 H 1.095644 0.000000 13 H 1.094450 1.801121 0.000000 14 H 1.094590 1.815071 1.814778 0.000000 15 C 4.632248 5.683455 4.463184 4.582483 0.000000 16 H 5.199828 6.275504 5.097691 4.928008 1.094610 17 H 3.557960 4.622500 3.384874 3.533127 1.095734 18 H 5.204331 6.235435 4.831594 5.296269 1.095316 19 C 4.240883 4.677734 4.774683 4.597055 4.197013 20 H 4.025621 4.427222 4.756251 4.168044 4.437747 21 C 5.600414 6.118704 6.030656 5.896429 4.378583 22 H 6.426203 6.838701 6.949260 6.699907 5.409457 16 17 18 19 20 16 H 0.000000 17 H 1.815713 0.000000 18 H 1.815613 1.806692 0.000000 19 C 4.901686 3.901997 4.833541 0.000000 20 H 4.959356 4.049219 5.253680 1.095635 0.000000 21 C 5.012874 4.450923 4.906840 1.474624 2.186057 22 H 5.964359 5.501845 5.956514 2.195716 2.658922 21 22 21 C 0.000000 22 H 1.092578 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076882 0.6362884 0.5167780 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3262299040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000208 0.000083 -0.000024 Rot= 1.000000 -0.000063 -0.000009 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219372319107 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.52D-05 Max=1.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.98D-06 Max=2.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.99D-07 Max=5.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.15D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.05D-08 NDo= 69 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 -0.000043774 -0.000722402 0.000335262 2 6 -0.000088539 0.000088699 -0.000251536 3 1 -0.000020023 -0.000143054 0.000007002 4 1 -0.000003772 0.000021388 -0.000051843 5 6 -0.000524948 0.000027752 -0.000068145 6 6 0.000301252 -0.000118230 0.000027245 7 8 -0.001500588 0.000067742 0.000105402 8 8 0.000668964 0.000769387 -0.000775829 9 8 0.000432214 -0.000462036 0.000309815 10 8 -0.000236982 -0.000038066 -0.000036850 11 6 0.000850131 0.000412637 -0.000427152 12 1 0.000033502 0.000077579 -0.000036447 13 1 0.000124504 0.000016159 -0.000069224 14 1 0.000075560 0.000060198 -0.000044549 15 6 -0.000456257 -0.000082910 0.000306855 16 1 -0.000038474 -0.000014901 0.000032540 17 1 -0.000038075 -0.000022827 0.000034878 18 1 -0.000052044 0.000014958 0.000027455 19 6 0.000237605 -0.000011745 0.000386529 20 1 0.000044628 0.000067165 0.000052884 21 6 0.000201990 -0.000011318 0.000123602 22 1 0.000033125 0.000003825 0.000012104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500588 RMS 0.000332510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.009306811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 14.85612 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672607 1.200858 0.349153 2 6 0 -2.382841 1.136506 -0.013444 3 1 0 0.328937 1.341901 1.384465 4 1 0 -3.437883 1.383878 0.106191 5 6 0 -1.988286 -0.210136 0.484069 6 6 0 1.985430 0.530816 0.273154 7 8 0 -1.672150 -0.543605 1.600743 8 8 0 2.977588 0.693260 0.939006 9 8 0 1.904183 -0.459114 -0.692349 10 8 0 -2.006007 -1.087759 -0.575182 11 6 0 3.030502 -1.367423 -0.797168 12 1 0 3.975387 -0.813130 -0.776581 13 1 0 2.981123 -2.077251 0.034390 14 1 0 2.863543 -1.855031 -1.762836 15 6 0 -1.472651 -2.419127 -0.336322 16 1 0 -1.906586 -3.006067 -1.152016 17 1 0 -0.381124 -2.358261 -0.410371 18 1 0 -1.780917 -2.791676 0.646499 19 6 0 -0.074059 1.523360 -0.711658 20 1 0 0.280827 1.420276 -1.743142 21 6 0 -1.475595 1.954763 -0.557509 22 1 0 -1.725643 2.953718 -0.922929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.077561 0.000000 3 H 1.099942 3.057789 0.000000 4 H 4.121729 1.090237 3.978024 0.000000 5 C 3.014873 1.488838 2.930708 2.187465 0.000000 6 C 1.475884 4.419366 2.153332 5.492532 4.047705 7 O 3.179232 2.435868 2.757944 3.011094 1.207519 8 O 2.432800 5.462401 2.763064 6.506058 5.067839 9 O 2.314522 4.624445 3.168313 5.707184 4.073974 10 O 3.642408 2.324846 3.898131 2.936584 1.375700 11 C 3.670120 6.015660 4.404362 7.087010 5.307458 12 H 4.028869 6.694067 4.755090 7.782204 6.125213 13 H 4.021731 6.253210 4.532923 7.293024 5.327603 14 H 4.312674 6.287624 5.152679 7.327466 5.594149 15 C 4.263367 3.684457 4.511337 4.303580 2.412170 16 H 5.157903 4.322508 5.507823 4.816593 3.240475 17 H 3.788741 4.046952 4.173346 4.859446 2.827973 18 H 4.695585 4.028455 4.699205 4.524679 2.594944 19 C 1.336727 2.442875 2.142210 3.464627 2.845881 20 H 2.139938 3.188653 3.128959 4.153331 3.573176 21 C 2.450548 1.337403 2.720882 2.148715 2.456527 22 H 3.231457 2.135728 3.484727 2.540718 3.472549 6 7 8 9 10 6 C 0.000000 7 O 4.036678 0.000000 8 O 1.205871 4.856727 0.000000 9 O 1.385193 4.249184 2.267484 0.000000 10 O 4.389878 2.267645 5.504635 3.962134 0.000000 11 C 2.416832 5.342620 2.695091 1.450726 5.049149 12 H 2.620700 6.133432 2.491597 2.102929 5.991081 13 H 2.801862 5.143781 2.914460 2.075167 5.120756 14 H 3.257086 5.797070 3.715743 2.003721 5.070675 15 C 4.586061 2.703628 5.578355 3.920639 1.453982 16 H 5.448710 3.700859 6.473990 4.606541 2.005624 17 H 3.796650 3.000717 4.734295 2.984778 2.069198 18 H 5.036240 2.444634 5.905397 4.562161 2.108673 19 C 2.489275 3.489045 3.567395 2.800717 3.250998 20 H 2.786083 4.341948 3.872337 2.696583 3.589426 21 C 3.833578 3.307344 4.864338 4.155464 3.088460 22 H 4.590548 4.313125 5.540474 4.987607 4.066088 11 12 13 14 15 11 C 0.000000 12 H 1.095661 0.000000 13 H 1.094433 1.801176 0.000000 14 H 1.094602 1.815063 1.814726 0.000000 15 C 4.647241 5.696857 4.482233 4.599536 0.000000 16 H 5.214010 6.288682 5.114680 4.944908 1.094601 17 H 3.573593 4.636888 3.403159 3.551094 1.095728 18 H 5.221343 6.250987 4.854081 5.315375 1.095335 19 C 4.242904 4.675619 4.780703 4.598696 4.200016 20 H 4.028256 4.424039 4.762764 4.171145 4.449139 21 C 5.603505 6.117388 6.039025 5.898768 4.379480 22 H 6.427207 6.834640 6.955628 6.700010 5.410691 16 17 18 19 20 16 H 0.000000 17 H 1.815688 0.000000 18 H 1.815602 1.806721 0.000000 19 C 4.905892 3.905386 4.835027 0.000000 20 H 4.972596 4.061010 5.263241 1.095686 0.000000 21 C 5.014880 4.452156 4.906275 1.474508 2.185502 22 H 5.966930 5.503415 5.956149 2.195060 2.655205 21 22 21 C 0.000000 22 H 1.092688 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3089780 0.6341596 0.5153445 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1711589071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000204 0.000084 -0.000022 Rot= 1.000000 -0.000062 -0.000009 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219505856886 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.52D-05 Max=1.22D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.97D-06 Max=2.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.95D-07 Max=5.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.14D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.09D-08 NDo= 69 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 -0.000037464 -0.000695534 0.000306211 2 6 -0.000079162 0.000087670 -0.000228269 3 1 -0.000018118 -0.000136634 0.000004475 4 1 -0.000002838 0.000021265 -0.000047616 5 6 -0.000503919 0.000026466 -0.000058274 6 6 0.000291364 -0.000113671 0.000019563 7 8 -0.001455376 0.000054041 0.000103835 8 8 0.000622362 0.000744014 -0.000741065 9 8 0.000443183 -0.000445654 0.000290021 10 8 -0.000222852 -0.000027170 -0.000033339 11 6 0.000835145 0.000405542 -0.000404720 12 1 0.000032675 0.000075316 -0.000034866 13 1 0.000121609 0.000017807 -0.000065810 14 1 0.000074052 0.000057676 -0.000041836 15 6 -0.000465114 -0.000083131 0.000293085 16 1 -0.000039553 -0.000013456 0.000030399 17 1 -0.000039042 -0.000024077 0.000034445 18 1 -0.000053663 0.000014236 0.000025516 19 6 0.000227101 -0.000018350 0.000363921 20 1 0.000042037 0.000063220 0.000050791 21 6 0.000195643 -0.000013072 0.000121466 22 1 0.000031930 0.000003495 0.000012064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455376 RMS 0.000321103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.009429560 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 15.03299 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672311 1.193516 0.352339 2 6 0 -2.383695 1.137411 -0.015756 3 1 0 0.325870 1.325277 1.387890 4 1 0 -3.438735 1.386672 0.100445 5 6 0 -1.993614 -0.209818 0.483326 6 6 0 1.988184 0.529554 0.273051 7 8 0 -1.683599 -0.543275 1.601764 8 8 0 2.982766 0.699197 0.933447 9 8 0 1.907592 -0.462537 -0.690144 10 8 0 -2.007764 -1.087927 -0.575487 11 6 0 3.039433 -1.363184 -0.801444 12 1 0 3.980954 -0.803153 -0.781179 13 1 0 2.996464 -2.076413 0.027535 14 1 0 2.873082 -1.848252 -1.768508 15 6 0 -1.477664 -2.420034 -0.333263 16 1 0 -1.911691 -3.007744 -1.148342 17 1 0 -0.385935 -2.361447 -0.406053 18 1 0 -1.787927 -2.790074 0.649899 19 6 0 -0.071830 1.523191 -0.708006 20 1 0 0.286469 1.427962 -1.739118 21 6 0 -1.473480 1.954678 -0.556242 22 1 0 -1.721619 2.954302 -0.921466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.078606 0.000000 3 H 1.099885 3.057329 0.000000 4 H 4.123282 1.090294 3.979137 0.000000 5 C 3.015569 1.488715 2.924852 2.187179 0.000000 6 C 1.476026 4.423373 2.153909 5.496898 4.055317 7 O 3.182423 2.435408 2.752307 3.009843 1.207563 8 O 2.433154 5.467351 2.767235 6.511696 5.078708 9 O 2.314131 4.629231 3.164861 5.712076 4.081703 10 O 3.639869 2.325242 3.888991 2.937380 1.375630 11 C 3.670313 6.023338 4.402775 7.095193 5.320944 12 H 4.027241 6.697792 4.753389 7.786165 6.135673 13 H 4.024876 6.267109 4.533667 7.308218 5.347224 14 H 4.312046 6.294444 5.149992 7.334626 5.607133 15 C 4.260304 3.684714 4.499162 4.304057 2.412069 16 H 5.155550 4.322944 5.496746 4.816868 3.239975 17 H 3.785869 4.047886 4.161350 4.860506 2.829334 18 H 4.691513 4.027800 4.684963 4.524629 2.593795 19 C 1.336699 2.443923 2.142456 3.465296 2.848832 20 H 2.139634 3.191265 3.128942 4.154858 3.580553 21 C 2.451389 1.337364 2.722766 2.148510 2.456885 22 H 3.233241 2.135357 3.489850 2.539735 3.472618 6 7 8 9 10 6 C 0.000000 7 O 4.049498 0.000000 8 O 1.205858 4.874971 0.000000 9 O 1.385094 4.260987 2.267526 0.000000 10 O 4.393616 2.267631 5.511450 3.966644 0.000000 11 C 2.417048 5.362340 2.695639 1.450730 5.059745 12 H 2.618901 6.150863 2.488650 2.103126 5.999012 13 H 2.804991 5.170271 2.919739 2.074922 5.136442 14 H 3.256528 5.815930 3.715116 2.003808 5.081737 15 C 4.591273 2.703510 5.588344 3.926718 1.454025 16 H 5.453610 3.699826 6.483129 4.612477 2.005764 17 H 3.802041 3.003500 4.744465 2.991126 2.069031 18 H 5.041919 2.442342 5.917340 4.568369 2.108839 19 C 2.488664 3.493297 3.564252 2.803845 3.253204 20 H 2.784205 4.350683 3.865710 2.702290 3.598227 21 C 3.834296 3.307705 4.863490 4.158426 3.089219 22 H 4.590088 4.312908 5.536915 4.989936 4.067086 11 12 13 14 15 11 C 0.000000 12 H 1.095677 0.000000 13 H 1.094417 1.801230 0.000000 14 H 1.094613 1.815057 1.814677 0.000000 15 C 4.662648 5.710643 4.501785 4.616909 0.000000 16 H 5.228627 6.302245 5.132256 4.962164 1.094594 17 H 3.589709 4.651744 3.421969 3.569432 1.095720 18 H 5.238875 6.267042 4.877196 5.334859 1.095353 19 C 4.244979 4.673574 4.786711 4.600413 4.203074 20 H 4.030947 4.420943 4.769254 4.174327 4.460456 21 C 5.606667 6.116133 6.047387 5.901226 4.380393 22 H 6.428273 6.830628 6.961968 6.700244 5.411930 16 17 18 19 20 16 H 0.000000 17 H 1.815660 0.000000 18 H 1.815590 1.806747 0.000000 19 C 4.910026 3.908996 4.836646 0.000000 20 H 4.985620 4.072936 5.272792 1.095737 0.000000 21 C 5.016796 4.453566 4.905744 1.474393 2.184959 22 H 5.969387 5.505169 5.955790 2.194412 2.651544 21 22 21 C 0.000000 22 H 1.092798 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102630 0.6320185 0.5139046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0141502188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000199 0.000085 -0.000019 Rot= 1.000000 -0.000062 -0.000009 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219634807214 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=8.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.52D-05 Max=1.23D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.96D-06 Max=2.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.92D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.14D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.93D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.12D-08 NDo= 69 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 -0.000030878 -0.000668519 0.000278510 2 6 -0.000070548 0.000086464 -0.000206002 3 1 -0.000016239 -0.000130209 0.000002223 4 1 -0.000001984 0.000021127 -0.000043564 5 6 -0.000483838 0.000025104 -0.000048793 6 6 0.000282066 -0.000108871 0.000012238 7 8 -0.001410508 0.000041176 0.000102050 8 8 0.000578577 0.000718325 -0.000706447 9 8 0.000453253 -0.000428230 0.000270073 10 8 -0.000210757 -0.000017440 -0.000029589 11 6 0.000819697 0.000398159 -0.000382664 12 1 0.000031870 0.000073013 -0.000033331 13 1 0.000118626 0.000019353 -0.000062376 14 1 0.000072528 0.000055127 -0.000039188 15 6 -0.000472820 -0.000083094 0.000279419 16 1 -0.000040454 -0.000012066 0.000028292 17 1 -0.000039960 -0.000025123 0.000033984 18 1 -0.000055088 0.000013511 0.000023596 19 6 0.000216787 -0.000025157 0.000341789 20 1 0.000039508 0.000059237 0.000048604 21 6 0.000189380 -0.000015039 0.000119179 22 1 0.000030784 0.000003153 0.000011996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410508 RMS 0.000309972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.009528860 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 15.20986 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672073 1.186211 0.355340 2 6 0 -2.384487 1.138337 -0.017914 3 1 0 0.322960 1.308863 1.391051 4 1 0 -3.439481 1.389545 0.095010 5 6 0 -1.998916 -0.209504 0.482655 6 6 0 1.990945 0.528302 0.272877 7 8 0 -1.695088 -0.543038 1.602812 8 8 0 2.987769 0.705134 0.927966 9 8 0 1.911204 -0.465936 -0.688024 10 8 0 -2.009492 -1.088022 -0.575773 11 6 0 3.048510 -1.358877 -0.805632 12 1 0 3.986620 -0.793108 -0.785740 13 1 0 3.011973 -2.075329 0.020851 14 1 0 2.882758 -1.841547 -1.774010 15 6 0 -1.482937 -2.420974 -0.330245 16 1 0 -1.917087 -3.009299 -1.144805 17 1 0 -0.390996 -2.364878 -0.401647 18 1 0 -1.795372 -2.788523 0.653184 19 6 0 -0.069630 1.522939 -0.704462 20 1 0 0.291972 1.435419 -1.735157 21 6 0 -1.471360 1.954564 -0.554954 22 1 0 -1.717599 2.954857 -0.919959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079638 0.000000 3 H 1.099828 3.056883 0.000000 4 H 4.124803 1.090353 3.980226 0.000000 5 C 3.016357 1.488593 2.919200 2.186882 0.000000 6 C 1.476166 4.427313 2.154475 5.501173 4.062924 7 O 3.185898 2.434963 2.747162 3.008529 1.207604 8 O 2.433472 5.472065 2.771307 6.517038 5.089390 9 O 2.313795 4.634188 3.161485 5.717148 4.089656 10 O 3.637293 2.325619 3.879921 2.938223 1.375563 11 C 3.670529 6.031089 4.401235 7.103450 5.334533 12 H 4.025667 6.701571 4.751748 7.790166 6.146224 13 H 4.027985 6.280998 4.534423 7.323395 5.366896 14 H 4.311448 6.301385 5.147355 7.341927 5.620217 15 C 4.257451 3.684975 4.487294 4.304528 2.411979 16 H 5.153299 4.323336 5.485881 4.817121 3.239471 17 H 3.783303 4.048923 4.149683 4.861648 2.830731 18 H 4.687804 4.027116 4.671226 4.524478 2.592653 19 C 1.336671 2.444960 2.142693 3.465955 2.851797 20 H 2.139336 3.193840 3.128922 4.156363 3.587844 21 C 2.452205 1.337325 2.724601 2.148302 2.457262 22 H 3.234970 2.134987 3.494845 2.538749 3.472700 6 7 8 9 10 6 C 0.000000 7 O 4.062430 0.000000 8 O 1.205848 4.893108 0.000000 9 O 1.384991 4.273081 2.267559 0.000000 10 O 4.397295 2.267617 5.518085 3.971328 0.000000 11 C 2.417244 5.382185 2.696144 1.450738 5.070462 12 H 2.617158 6.168430 2.485804 2.103317 6.007032 13 H 2.808008 5.196820 2.924794 2.074691 5.152267 14 H 3.255958 5.834872 3.714470 2.003893 5.092906 15 C 4.596721 2.703398 5.598470 3.933240 1.454066 16 H 5.458677 3.698800 6.492380 4.618782 2.005902 17 H 3.807770 3.006262 4.754881 2.998018 2.068868 18 H 5.047985 2.440092 5.929552 4.575145 2.109001 19 C 2.488064 3.497698 3.561084 2.807062 3.255264 20 H 2.782368 4.359442 3.859128 2.708054 3.606752 21 C 3.834981 3.308176 4.862506 4.161522 3.089878 22 H 4.589588 4.312789 5.533224 4.992377 4.067989 11 12 13 14 15 11 C 0.000000 12 H 1.095692 0.000000 13 H 1.094401 1.801282 0.000000 14 H 1.094624 1.815052 1.814629 0.000000 15 C 4.678467 5.724813 4.521831 4.634597 0.000000 16 H 5.243670 6.316184 5.150406 4.979765 1.094587 17 H 3.606306 4.667067 3.441299 3.588136 1.095710 18 H 5.256921 6.283599 4.900924 5.354712 1.095372 19 C 4.247104 4.671600 4.792692 4.602205 4.206178 20 H 4.033685 4.417936 4.775702 4.177582 4.471672 21 C 5.609898 6.114942 6.055730 5.903804 4.381320 22 H 6.429399 6.826667 6.968267 6.700610 5.413169 16 17 18 19 20 16 H 0.000000 17 H 1.815631 0.000000 18 H 1.815577 1.806770 0.000000 19 C 4.914080 3.912812 4.838398 0.000000 20 H 4.998397 4.084967 5.282316 1.095786 0.000000 21 C 5.018619 4.455140 4.905248 1.474279 2.184428 22 H 5.971726 5.507096 5.955438 2.193771 2.647945 21 22 21 C 0.000000 22 H 1.092908 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3115441 0.6298636 0.5124576 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8551111490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000195 0.000086 -0.000017 Rot= 1.000000 -0.000061 -0.000009 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219759278404 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.01D-05 Max=8.27D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.51D-05 Max=1.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.96D-06 Max=2.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.90D-07 Max=5.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.13D-07 Max=1.02D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.93D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.16D-08 NDo= 69 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 -0.000024095 -0.000641456 0.000252193 2 6 -0.000062635 0.000085081 -0.000184752 3 1 -0.000014399 -0.000123810 0.000000241 4 1 -0.000001204 0.000020972 -0.000039690 5 6 -0.000464638 0.000023675 -0.000039708 6 6 0.000273315 -0.000103860 0.000005310 7 8 -0.001366002 0.000029133 0.000100084 8 8 0.000537556 0.000692429 -0.000672068 9 8 0.000462311 -0.000409898 0.000250112 10 8 -0.000200523 -0.000008818 -0.000025646 11 6 0.000803812 0.000390532 -0.000361061 12 1 0.000031083 0.000070684 -0.000031849 13 1 0.000115567 0.000020792 -0.000058943 14 1 0.000070990 0.000052566 -0.000036615 15 6 -0.000479438 -0.000082830 0.000265889 16 1 -0.000041188 -0.000010730 0.000026225 17 1 -0.000040830 -0.000025983 0.000033493 18 1 -0.000056326 0.000012788 0.000021698 19 6 0.000206692 -0.000032098 0.000320149 20 1 0.000037051 0.000055238 0.000046329 21 6 0.000183220 -0.000017205 0.000116712 22 1 0.000029683 0.000002799 0.000011897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366002 RMS 0.000299118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.009604541 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 15.38672 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671901 1.178953 0.358154 2 6 0 -2.385218 1.139285 -0.019915 3 1 0 0.320218 1.292685 1.393953 4 1 0 -3.440124 1.392498 0.089890 5 6 0 -2.004195 -0.209193 0.482057 6 6 0 1.993717 0.527063 0.272630 7 8 0 -1.706613 -0.542894 1.603884 8 8 0 2.992604 0.711063 0.922572 9 8 0 1.915022 -0.469301 -0.685998 10 8 0 -2.011205 -1.088048 -0.576036 11 6 0 3.057730 -1.354504 -0.809727 12 1 0 3.992387 -0.783005 -0.790264 13 1 0 3.027637 -2.073992 0.014355 14 1 0 2.892570 -1.834928 -1.779335 15 6 0 -1.488474 -2.421947 -0.327271 16 1 0 -1.922769 -3.010731 -1.141413 17 1 0 -0.396310 -2.368544 -0.397154 18 1 0 -1.803254 -2.787029 0.656349 19 6 0 -0.067459 1.522596 -0.701031 20 1 0 0.297327 1.442624 -1.731268 21 6 0 -1.469235 1.954417 -0.553648 22 1 0 -1.713581 2.955381 -0.918410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.080663 0.000000 3 H 1.099770 3.056459 0.000000 4 H 4.126295 1.090413 3.981296 0.000000 5 C 3.017249 1.488471 2.913776 2.186573 0.000000 6 C 1.476304 4.431193 2.155027 5.505362 4.070533 7 O 3.189660 2.434533 2.742530 3.007155 1.207645 8 O 2.433753 5.476552 2.775271 6.522093 5.099894 9 O 2.313514 4.639319 3.158194 5.722403 4.097838 10 O 3.634702 2.325977 3.870953 2.939111 1.375498 11 C 3.670768 6.038913 4.399748 7.111782 5.348227 12 H 4.024150 6.705408 4.750171 7.794210 6.156871 13 H 4.031048 6.294865 4.535187 7.338542 5.386609 14 H 4.310883 6.308451 5.144775 7.349374 5.633402 15 C 4.254822 3.685240 4.475765 4.304992 2.411900 16 H 5.151162 4.323684 5.475259 4.817354 3.238966 17 H 3.781046 4.050053 4.138367 4.862865 2.832155 18 H 4.684478 4.026408 4.658032 4.524231 2.591523 19 C 1.336644 2.445987 2.142921 3.466605 2.854774 20 H 2.139045 3.196372 3.128900 4.157844 3.595040 21 C 2.452996 1.337287 2.726386 2.148091 2.457656 22 H 3.236639 2.134619 3.499703 2.537760 3.472794 6 7 8 9 10 6 C 0.000000 7 O 4.075475 0.000000 8 O 1.205842 4.911134 0.000000 9 O 1.384884 4.285466 2.267584 0.000000 10 O 4.400934 2.267602 5.524557 3.976204 0.000000 11 C 2.417419 5.402147 2.696603 1.450749 5.081310 12 H 2.615475 6.186130 2.483066 2.103504 6.015153 13 H 2.810905 5.223408 2.929610 2.074473 5.168227 14 H 3.255380 5.853888 3.713809 2.003976 5.104191 15 C 4.602412 2.703291 5.608736 3.940215 1.454104 16 H 5.463916 3.697782 6.501744 4.625463 2.006036 17 H 3.813842 3.008994 4.765543 3.005464 2.068709 18 H 5.054448 2.437889 5.942035 4.582504 2.109160 19 C 2.487479 3.502243 3.557901 2.810358 3.257181 20 H 2.780576 4.368215 3.852606 2.713851 3.614993 21 C 3.835637 3.308754 4.861395 4.164748 3.090440 22 H 4.589048 4.312766 5.529408 4.994920 4.068798 11 12 13 14 15 11 C 0.000000 12 H 1.095707 0.000000 13 H 1.094386 1.801333 0.000000 14 H 1.094634 1.815048 1.814584 0.000000 15 C 4.694696 5.739367 4.542360 4.652594 0.000000 16 H 5.259133 6.330493 5.169120 4.997695 1.094580 17 H 3.623381 4.682855 3.461144 3.607202 1.095699 18 H 5.275479 6.300656 4.925250 5.374925 1.095391 19 C 4.249273 4.669702 4.798629 4.604072 4.209322 20 H 4.036458 4.415019 4.782090 4.180903 4.482767 21 C 5.613194 6.113820 6.064039 5.906504 4.382257 22 H 6.430578 6.822758 6.974510 6.701110 5.414405 16 17 18 19 20 16 H 0.000000 17 H 1.815600 0.000000 18 H 1.815565 1.806790 0.000000 19 C 4.918044 3.916817 4.840282 0.000000 20 H 5.010900 4.097072 5.291798 1.095834 0.000000 21 C 5.020344 4.456866 4.904791 1.474167 2.183910 22 H 5.973942 5.509183 5.955098 2.193136 2.644413 21 22 21 C 0.000000 22 H 1.093017 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3128227 0.6276939 0.5110029 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.6939632579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000190 0.000087 -0.000014 Rot= 1.000000 -0.000060 -0.000009 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219879382337 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.99D-05 Max=8.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.51D-05 Max=1.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.95D-06 Max=2.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.88D-07 Max=5.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.13D-07 Max=1.02D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.93D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.19D-08 NDo= 69 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 -0.000017186 -0.000614446 0.000227288 2 6 -0.000055359 0.000083524 -0.000164540 3 1 -0.000012611 -0.000117464 -0.000001480 4 1 -0.000000489 0.000020797 -0.000035996 5 6 -0.000446256 0.000022194 -0.000031032 6 6 0.000265057 -0.000098682 -0.000001191 7 8 -0.001321871 0.000017905 0.000097970 8 8 0.000499235 0.000666438 -0.000638018 9 8 0.000470263 -0.000390800 0.000230270 10 8 -0.000191983 -0.000001246 -0.000021559 11 6 0.000787512 0.000382708 -0.000339989 12 1 0.000030313 0.000068340 -0.000030423 13 1 0.000112446 0.000022123 -0.000055529 14 1 0.000069440 0.000050007 -0.000034122 15 6 -0.000485022 -0.000082371 0.000252528 16 1 -0.000041769 -0.000009452 0.000024208 17 1 -0.000041655 -0.000026672 0.000032971 18 1 -0.000057386 0.000012074 0.000019829 19 6 0.000196846 -0.000039107 0.000299023 20 1 0.000034674 0.000051249 0.000043980 21 6 0.000177175 -0.000019552 0.000114047 22 1 0.000028628 0.000002433 0.000011764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321871 RMS 0.000288545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009656667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 15.56359 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671798 1.171752 0.360782 2 6 0 -2.385891 1.140252 -0.021757 3 1 0 0.317655 1.276771 1.396600 4 1 0 -3.440666 1.395533 0.085088 5 6 0 -2.009453 -0.208888 0.481536 6 6 0 1.996506 0.525844 0.272312 7 8 0 -1.718169 -0.542843 1.604980 8 8 0 2.997275 0.716978 0.917273 9 8 0 1.919049 -0.472618 -0.684072 10 8 0 -2.012911 -1.088008 -0.576274 11 6 0 3.067090 -1.350065 -0.813726 12 1 0 3.998255 -0.772852 -0.794752 13 1 0 3.043445 -2.072395 0.008058 14 1 0 2.902516 -1.828405 -1.784473 15 6 0 -1.494276 -2.422951 -0.324347 16 1 0 -1.928734 -3.012038 -1.138175 17 1 0 -0.401883 -2.372437 -0.392576 18 1 0 -1.811573 -2.785598 0.659387 19 6 0 -0.065318 1.522154 -0.697718 20 1 0 0.302527 1.449551 -1.727463 21 6 0 -1.467106 1.954231 -0.552325 22 1 0 -1.709563 2.955870 -0.916823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.081686 0.000000 3 H 1.099712 3.056066 0.000000 4 H 4.127765 1.090475 3.982354 0.000000 5 C 3.018254 1.488351 2.908601 2.186254 0.000000 6 C 1.476441 4.435018 2.155564 5.509470 4.078151 7 O 3.193714 2.434118 2.738430 3.005722 1.207683 8 O 2.433998 5.480823 2.779116 6.526872 5.110228 9 O 2.313290 4.644623 3.155000 5.727840 4.106255 10 O 3.632114 2.326316 3.862118 2.940044 1.375436 11 C 3.671029 6.046809 4.398318 7.120187 5.362022 12 H 4.022693 6.709307 4.748662 7.798305 6.167619 13 H 4.034056 6.308698 4.535955 7.353649 5.406350 14 H 4.310356 6.315642 5.142262 7.356969 5.646687 15 C 4.252430 3.685505 4.464604 4.305449 2.411831 16 H 5.149149 4.323990 5.464909 4.817571 3.238460 17 H 3.779103 4.051269 4.127421 4.864151 2.833601 18 H 4.681551 4.025679 4.645421 4.523894 2.590409 19 C 1.336617 2.447004 2.143140 3.467246 2.857762 20 H 2.138761 3.198858 3.128874 4.159298 3.602131 21 C 2.453762 1.337247 2.728119 2.147878 2.458067 22 H 3.238245 2.134252 3.504413 2.536769 3.472900 6 7 8 9 10 6 C 0.000000 7 O 4.088631 0.000000 8 O 1.205838 4.929047 0.000000 9 O 1.384773 4.298145 2.267602 0.000000 10 O 4.404548 2.267586 5.530879 3.981286 0.000000 11 C 2.417573 5.422218 2.697016 1.450765 5.092295 12 H 2.613854 6.203960 2.480440 2.103684 6.023386 13 H 2.813672 5.250015 2.934178 2.074269 5.184322 14 H 3.254798 5.872971 3.713137 2.004058 5.115599 15 C 4.608356 2.703190 5.619146 3.947656 1.454140 16 H 5.469332 3.696777 6.511220 4.632526 2.006167 17 H 3.820259 3.011686 4.776449 3.013471 2.068554 18 H 5.061318 2.435738 5.954793 4.590457 2.109314 19 C 2.486908 3.506928 3.554713 2.813720 3.258959 20 H 2.778831 4.376988 3.846162 2.719659 3.622941 21 C 3.836265 3.309437 4.860166 4.168094 3.090906 22 H 4.588466 4.312836 5.525475 4.997553 4.069514 11 12 13 14 15 11 C 0.000000 12 H 1.095720 0.000000 13 H 1.094371 1.801382 0.000000 14 H 1.094644 1.815045 1.814541 0.000000 15 C 4.711330 5.754303 4.563364 4.670891 0.000000 16 H 5.275005 6.345163 5.188385 5.015941 1.094575 17 H 3.640932 4.699110 3.481496 3.626624 1.095686 18 H 5.294541 6.318209 4.950160 5.395489 1.095409 19 C 4.251480 4.667879 4.804509 4.606010 4.212502 20 H 4.039254 4.412191 4.788399 4.184279 4.493719 21 C 5.616551 6.112768 6.072299 5.909326 4.383199 22 H 6.431805 6.818904 6.980683 6.701744 5.415634 16 17 18 19 20 16 H 0.000000 17 H 1.815567 0.000000 18 H 1.815552 1.806807 0.000000 19 C 4.921911 3.920998 4.842299 0.000000 20 H 5.023103 4.109223 5.301223 1.095882 0.000000 21 C 5.021967 4.458731 4.904374 1.474055 2.183405 22 H 5.976031 5.511417 5.954771 2.192508 2.640955 21 22 21 C 0.000000 22 H 1.093126 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3140998 0.6255082 0.5095402 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5306438029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000185 0.000088 -0.000012 Rot= 1.000000 -0.000059 -0.000009 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219995234094 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=8.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.51D-05 Max=1.27D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.95D-06 Max=2.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.86D-07 Max=5.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.13D-07 Max=1.02D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.92D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.21D-08 NDo= 69 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 -0.000010223 -0.000587585 0.000203814 2 6 -0.000048667 0.000081796 -0.000145381 3 1 -0.000010883 -0.000111195 -0.000002948 4 1 0.000000166 0.000020600 -0.000032484 5 6 -0.000428633 0.000020669 -0.000022776 6 6 0.000257245 -0.000093370 -0.000007238 7 8 -0.001278134 0.000007488 0.000095735 8 8 0.000463537 0.000640448 -0.000604384 9 8 0.000477034 -0.000371075 0.000210673 10 8 -0.000184977 0.000005328 -0.000017374 11 6 0.000770828 0.000374726 -0.000319522 12 1 0.000029556 0.000065994 -0.000029058 13 1 0.000109277 0.000023345 -0.000052152 14 1 0.000067879 0.000047466 -0.000031714 15 6 -0.000489624 -0.000081747 0.000239376 16 1 -0.000042208 -0.000008232 0.000022247 17 1 -0.000042435 -0.000027205 0.000032418 18 1 -0.000058276 0.000011374 0.000017993 19 6 0.000187273 -0.000046115 0.000278442 20 1 0.000032383 0.000047291 0.000041568 21 6 0.000171267 -0.000022054 0.000111172 22 1 0.000027616 0.000002056 0.000011594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278134 RMS 0.000278257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009685366 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 15.74046 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671770 1.164617 0.363223 2 6 0 -2.386508 1.141236 -0.023441 3 1 0 0.315279 1.261146 1.398999 4 1 0 -3.441110 1.398648 0.080607 5 6 0 -2.014693 -0.208591 0.481091 6 6 0 1.999315 0.524646 0.271923 7 8 0 -1.729750 -0.542883 1.606099 8 8 0 3.001789 0.722871 0.912077 9 8 0 1.923285 -0.475877 -0.682254 10 8 0 -2.014624 -1.087907 -0.576484 11 6 0 3.076585 -1.345562 -0.817624 12 1 0 4.004223 -0.762655 -0.799203 13 1 0 3.059383 -2.070531 0.001974 14 1 0 2.912591 -1.821991 -1.789420 15 6 0 -1.500345 -2.423986 -0.321475 16 1 0 -1.934978 -3.013219 -1.135098 17 1 0 -0.407718 -2.376548 -0.387914 18 1 0 -1.820328 -2.784234 0.662291 19 6 0 -0.063208 1.521606 -0.694528 20 1 0 0.307568 1.456177 -1.723752 21 6 0 -1.464973 1.954004 -0.550988 22 1 0 -1.705544 2.956318 -0.915203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.082713 0.000000 3 H 1.099653 3.055711 0.000000 4 H 4.129216 1.090538 3.983406 0.000000 5 C 3.019384 1.488231 2.903696 2.185925 0.000000 6 C 1.476575 4.438791 2.156087 5.513502 4.085786 7 O 3.198061 2.433719 2.734877 3.004234 1.207720 8 O 2.434208 5.484885 2.782835 6.531383 5.120396 9 O 2.313122 4.650097 3.151912 5.733458 4.114910 10 O 3.629550 2.326636 3.853445 2.941018 1.375377 11 C 3.671312 6.054773 4.396948 7.128664 5.375916 12 H 4.021300 6.713274 4.747228 7.802453 6.178469 13 H 4.037001 6.322485 4.536723 7.368704 5.426106 14 H 4.309869 6.322961 5.139823 7.364715 5.660071 15 C 4.250290 3.685772 4.453843 4.305899 2.411771 16 H 5.147273 4.324252 5.454861 4.817773 3.237956 17 H 3.777480 4.052561 4.116868 4.865499 2.835062 18 H 4.679041 4.024935 4.633428 4.523471 2.589315 19 C 1.336589 2.448012 2.143350 3.467877 2.860761 20 H 2.138485 3.201295 3.128845 4.160721 3.609110 21 C 2.454503 1.337208 2.729799 2.147661 2.458494 22 H 3.239782 2.133887 3.508970 2.535776 3.473018 6 7 8 9 10 6 C 0.000000 7 O 4.101898 0.000000 8 O 1.205837 4.946843 0.000000 9 O 1.384659 4.311115 2.267611 0.000000 10 O 4.408156 2.267569 5.537069 3.986590 0.000000 11 C 2.417706 5.442387 2.697383 1.450785 5.103425 12 H 2.612300 6.221914 2.477931 2.103858 6.031743 13 H 2.816303 5.276620 2.938486 2.074080 5.200550 14 H 3.254214 5.892112 3.712460 2.004136 5.127138 15 C 4.614561 2.703093 5.629704 3.955570 1.454173 16 H 5.474930 3.695786 6.520810 4.639975 2.006294 17 H 3.827026 3.014329 4.787600 3.022046 2.068405 18 H 5.068605 2.433646 5.967830 4.599017 2.109464 19 C 2.486354 3.511746 3.551530 2.817135 3.260602 20 H 2.777135 4.385751 3.839813 2.725453 3.630587 21 C 3.836866 3.310223 4.858828 4.171552 3.091277 22 H 4.587840 4.312999 5.521433 5.000264 4.070138 11 12 13 14 15 11 C 0.000000 12 H 1.095733 0.000000 13 H 1.094357 1.801429 0.000000 14 H 1.094654 1.815044 1.814501 0.000000 15 C 4.728366 5.769619 4.584830 4.689484 0.000000 16 H 5.291279 6.360187 5.208189 5.034490 1.094571 17 H 3.658955 4.715828 3.502349 3.646396 1.095672 18 H 5.314102 6.336256 4.975638 5.416393 1.095428 19 C 4.253717 4.666134 4.810316 4.608015 4.215712 20 H 4.042062 4.409452 4.794610 4.187701 4.504507 21 C 5.619963 6.111788 6.080497 5.912268 4.384144 22 H 6.433075 6.815105 6.986771 6.702511 5.416852 16 17 18 19 20 16 H 0.000000 17 H 1.815532 0.000000 18 H 1.815540 1.806821 0.000000 19 C 4.925674 3.925342 4.844449 0.000000 20 H 5.034980 4.121393 5.310576 1.095928 0.000000 21 C 5.023484 4.460725 4.904001 1.473946 2.182912 22 H 5.977990 5.513787 5.954461 2.191886 2.637574 21 22 21 C 0.000000 22 H 1.093234 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3153764 0.6233058 0.5080691 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3651068729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000180 0.000089 -0.000010 Rot= 1.000000 -0.000058 -0.000009 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220106951557 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.94D-05 Max=8.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.50D-05 Max=1.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.94D-06 Max=2.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.84D-07 Max=5.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.12D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.92D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.24D-08 NDo= 69 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 -0.000003268 -0.000560967 0.000181783 2 6 -0.000042508 0.000079906 -0.000127292 3 1 -0.000009225 -0.000105028 -0.000004176 4 1 0.000000769 0.000020379 -0.000029157 5 6 -0.000411717 0.000019112 -0.000014958 6 6 0.000249839 -0.000087961 -0.000012800 7 8 -0.001234806 -0.000002123 0.000093401 8 8 0.000430369 0.000614551 -0.000571254 9 8 0.000482564 -0.000350868 0.000191430 10 8 -0.000179349 0.000010955 -0.000013135 11 6 0.000753787 0.000366630 -0.000299726 12 1 0.000028811 0.000063656 -0.000027756 13 1 0.000106073 0.000024458 -0.000048829 14 1 0.000066309 0.000044954 -0.000029397 15 6 -0.000493290 -0.000080987 0.000226470 16 1 -0.000042516 -0.000007071 0.000020352 17 1 -0.000043170 -0.000027597 0.000031836 18 1 -0.000059001 0.000010692 0.000016196 19 6 0.000177994 -0.000053060 0.000258436 20 1 0.000030186 0.000043388 0.000039108 21 6 0.000165504 -0.000024688 0.000108084 22 1 0.000026645 0.000001669 0.000011386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234806 RMS 0.000268256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009692343 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 15.91732 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671823 1.157558 0.365479 2 6 0 -2.387069 1.142236 -0.024966 3 1 0 0.313100 1.245835 1.401158 4 1 0 -3.441456 1.401844 0.076447 5 6 0 -2.019915 -0.208302 0.480723 6 6 0 2.002148 0.523477 0.271464 7 8 0 -1.741348 -0.543015 1.607240 8 8 0 3.006152 0.728735 0.906992 9 8 0 1.927730 -0.479066 -0.680550 10 8 0 -2.016355 -1.087750 -0.576662 11 6 0 3.086211 -1.340996 -0.821418 12 1 0 4.010290 -0.752423 -0.803619 13 1 0 3.075439 -2.068397 -0.003885 14 1 0 2.922791 -1.815693 -1.794168 15 6 0 -1.506683 -2.425051 -0.318660 16 1 0 -1.941497 -3.014274 -1.132189 17 1 0 -0.413821 -2.380868 -0.383172 18 1 0 -1.829519 -2.782942 0.665055 19 6 0 -0.061128 1.520947 -0.691465 20 1 0 0.312443 1.462478 -1.720146 21 6 0 -1.462835 1.953730 -0.549642 22 1 0 -1.701522 2.956722 -0.913554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083749 0.000000 3 H 1.099593 3.055401 0.000000 4 H 4.130652 1.090602 3.984456 0.000000 5 C 3.020647 1.488111 2.899081 2.185587 0.000000 6 C 1.476707 4.442518 2.156594 5.517463 4.093443 7 O 3.202704 2.433335 2.731887 3.002694 1.207755 8 O 2.434382 5.488749 2.786417 6.535635 5.130408 9 O 2.313010 4.655739 3.148940 5.739254 4.123805 10 O 3.627029 2.326936 3.844964 2.942030 1.375320 11 C 3.671616 6.062802 4.395644 7.137210 5.389906 12 H 4.019973 6.717309 4.745872 7.806658 6.189424 13 H 4.039874 6.336214 4.537488 7.383695 5.445863 14 H 4.309426 6.330406 5.137466 7.372611 5.673551 15 C 4.248414 3.686037 4.443511 4.306343 2.411721 16 H 5.145545 4.324471 5.445143 4.817964 3.237455 17 H 3.776184 4.053922 4.106729 4.866903 2.836529 18 H 4.676964 4.024178 4.622089 4.522967 2.588243 19 C 1.336563 2.449010 2.143549 3.468501 2.863769 20 H 2.138215 3.203679 3.128813 4.162113 3.615967 21 C 2.455219 1.337168 2.731424 2.147443 2.458937 22 H 3.241248 2.133524 3.513364 2.534782 3.473148 6 7 8 9 10 6 C 0.000000 7 O 4.115272 0.000000 8 O 1.205840 4.964519 0.000000 9 O 1.384543 4.324373 2.267612 0.000000 10 O 4.411772 2.267552 5.543141 3.992129 0.000000 11 C 2.417817 5.462643 2.697703 1.450808 5.114705 12 H 2.610815 6.239987 2.475544 2.104026 6.040232 13 H 2.818790 5.303202 2.942524 2.073906 5.216906 14 H 3.253634 5.911301 3.711783 2.004212 5.138812 15 C 4.621034 2.703002 5.640414 3.963965 1.454203 16 H 5.480717 3.694814 6.530513 4.647815 2.006417 17 H 3.834146 3.016915 4.798997 3.031196 2.068262 18 H 5.076316 2.431617 5.981147 4.608190 2.109608 19 C 2.485817 3.516692 3.548361 2.820590 3.262115 20 H 2.775489 4.394491 3.833576 2.731209 3.637927 21 C 3.837440 3.311109 4.857390 4.175112 3.091555 22 H 4.587170 4.313252 5.517292 5.003039 4.070671 11 12 13 14 15 11 C 0.000000 12 H 1.095746 0.000000 13 H 1.094343 1.801474 0.000000 14 H 1.094663 1.815044 1.814463 0.000000 15 C 4.745799 5.785314 4.606747 4.708363 0.000000 16 H 5.307945 6.375555 5.228518 5.053327 1.094567 17 H 3.677446 4.733008 3.523695 3.666512 1.095656 18 H 5.334154 6.354792 5.001666 5.437628 1.095447 19 C 4.255978 4.664465 4.816036 4.610086 4.218947 20 H 4.044869 4.406800 4.800706 4.191157 4.515115 21 C 5.623424 6.110881 6.088619 5.915328 4.385089 22 H 6.434381 6.811361 6.992759 6.703409 5.418057 16 17 18 19 20 16 H 0.000000 17 H 1.815495 0.000000 18 H 1.815527 1.806833 0.000000 19 C 4.929326 3.929835 4.846732 0.000000 20 H 5.046508 4.133554 5.319847 1.095974 0.000000 21 C 5.024892 4.462834 4.903673 1.473838 2.182434 22 H 5.979814 5.516280 5.954169 2.191271 2.634276 21 22 21 C 0.000000 22 H 1.093342 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3166538 0.6210860 0.5065895 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1973241496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000175 0.000090 -0.000007 Rot= 1.000000 -0.000057 -0.000009 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220214654802 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.92D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.50D-05 Max=1.29D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.94D-06 Max=2.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.82D-07 Max=5.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.12D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.91D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.26D-08 NDo= 69 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 0.000003615 -0.000534673 0.000161198 2 6 -0.000036832 0.000077860 -0.000110288 3 1 -0.000007644 -0.000098985 -0.000005176 4 1 0.000001324 0.000020134 -0.000026017 5 6 -0.000395457 0.000017536 -0.000007589 6 6 0.000242785 -0.000082496 -0.000017877 7 8 -0.001191907 -0.000010931 0.000090982 8 8 0.000399646 0.000588835 -0.000538700 9 8 0.000486816 -0.000330319 0.000172653 10 8 -0.000174950 0.000015682 -0.000008891 11 6 0.000736417 0.000358461 -0.000280660 12 1 0.000028073 0.000061335 -0.000026524 13 1 0.000102845 0.000025464 -0.000045578 14 1 0.000064730 0.000042486 -0.000027173 15 6 -0.000496059 -0.000080118 0.000213859 16 1 -0.000042700 -0.000005971 0.000018528 17 1 -0.000043860 -0.000027861 0.000031226 18 1 -0.000059570 0.000010034 0.000014442 19 6 0.000169031 -0.000059879 0.000239041 20 1 0.000028086 0.000039557 0.000036615 21 6 0.000159896 -0.000027424 0.000104786 22 1 0.000025715 0.000001274 0.000011141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191907 RMS 0.000258541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.009678715 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 16.09419 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671961 1.150585 0.367552 2 6 0 -2.387578 1.143249 -0.026332 3 1 0 0.311123 1.230863 1.403084 4 1 0 -3.441708 1.405119 0.072610 5 6 0 -2.025119 -0.208022 0.480435 6 6 0 2.005009 0.522338 0.270938 7 8 0 -1.752956 -0.543235 1.608402 8 8 0 3.010369 0.734563 0.902027 9 8 0 1.932383 -0.482172 -0.678964 10 8 0 -2.018113 -1.087539 -0.576807 11 6 0 3.095961 -1.336369 -0.825105 12 1 0 4.016455 -0.742163 -0.808003 13 1 0 3.091598 -2.065987 -0.009509 14 1 0 2.933113 -1.809521 -1.798713 15 6 0 -1.513291 -2.426147 -0.315904 16 1 0 -1.948287 -3.015203 -1.129453 17 1 0 -0.420194 -2.385390 -0.378353 18 1 0 -1.839143 -2.781725 0.667675 19 6 0 -0.059077 1.520170 -0.688534 20 1 0 0.317148 1.468433 -1.716656 21 6 0 -1.460692 1.953406 -0.548289 22 1 0 -1.697496 2.957076 -0.911883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.084797 0.000000 3 H 1.099533 3.055142 0.000000 4 H 4.132075 1.090668 3.985507 0.000000 5 C 3.022052 1.487992 2.894771 2.185239 0.000000 6 C 1.476837 4.446203 2.157084 5.521355 4.101128 7 O 3.207641 2.432967 2.729470 3.001103 1.207787 8 O 2.434521 5.492423 2.789857 6.539639 5.140268 9 O 2.312953 4.661542 3.146092 5.745222 4.132939 10 O 3.624570 2.327217 3.836704 2.943078 1.375267 11 C 3.671940 6.070892 4.394408 7.145821 5.403986 12 H 4.018714 6.721415 4.744599 7.810921 6.200484 13 H 4.042667 6.349870 4.538247 7.398609 5.465609 14 H 4.309030 6.337975 5.135199 7.380657 5.687124 15 C 4.246816 3.686301 4.433636 4.306777 2.411680 16 H 5.143978 4.324647 5.435785 4.818144 3.236960 17 H 3.775221 4.055343 4.097026 4.868354 2.837998 18 H 4.675337 4.023412 4.611435 4.522386 2.587198 19 C 1.336536 2.449999 2.143738 3.469116 2.866785 20 H 2.137953 3.206007 3.128778 4.163469 3.622696 21 C 2.455910 1.337128 2.732994 2.147221 2.459395 22 H 3.242636 2.133163 3.517590 2.533786 3.473289 6 7 8 9 10 6 C 0.000000 7 O 4.128748 0.000000 8 O 1.205845 4.982069 0.000000 9 O 1.384424 4.337914 2.267605 0.000000 10 O 4.415414 2.267534 5.549112 3.997915 0.000000 11 C 2.417908 5.482975 2.697975 1.450835 5.126140 12 H 2.609404 6.258170 2.473283 2.104187 6.048863 13 H 2.821127 5.329740 2.946283 2.073746 5.233387 14 H 3.253060 5.930528 3.711109 2.004284 5.150626 15 C 4.627784 2.702915 5.651279 3.972848 1.454231 16 H 5.486697 3.693864 6.540331 4.656048 2.006535 17 H 3.841623 3.019434 4.810639 3.040925 2.068126 18 H 5.084461 2.429657 5.994746 4.617986 2.109747 19 C 2.485298 3.521759 3.545217 2.824071 3.263503 20 H 2.773896 4.403198 3.827467 2.736904 3.644954 21 C 3.837991 3.312092 4.855861 4.178764 3.091743 22 H 4.586454 4.313594 5.513060 5.005866 4.071115 11 12 13 14 15 11 C 0.000000 12 H 1.095757 0.000000 13 H 1.094330 1.801517 0.000000 14 H 1.094671 1.815045 1.814427 0.000000 15 C 4.763623 5.801384 4.629104 4.727521 0.000000 16 H 5.324993 6.391259 5.249355 5.072439 1.094564 17 H 3.696400 4.750647 3.545525 3.686965 1.095638 18 H 5.354689 6.373811 5.028228 5.459183 1.095465 19 C 4.258255 4.662873 4.821655 4.612216 4.222204 20 H 4.047663 4.404231 4.806667 4.194638 4.525524 21 C 5.626929 6.110047 6.096651 5.918504 4.386029 22 H 6.435715 6.807672 6.998633 6.704435 5.419245 16 17 18 19 20 16 H 0.000000 17 H 1.815457 0.000000 18 H 1.815515 1.806841 0.000000 19 C 4.932863 3.934465 4.849148 0.000000 20 H 5.057667 4.145681 5.329021 1.096018 0.000000 21 C 5.026189 4.465048 4.903392 1.473732 2.181970 22 H 5.981501 5.518885 5.953898 2.190662 2.631066 21 22 21 C 0.000000 22 H 1.093449 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3179328 0.6188484 0.5051013 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0272853702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000169 0.000091 -0.000005 Rot= 1.000000 -0.000055 -0.000008 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220318465350 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.90D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.50D-05 Max=1.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.93D-06 Max=2.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.81D-07 Max=5.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.11D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.27D-08 NDo= 69 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 0.000010374 -0.000508781 0.000142053 2 6 -0.000031599 0.000075666 -0.000094380 3 1 -0.000006146 -0.000093082 -0.000005962 4 1 0.000001837 0.000019862 -0.000023065 5 6 -0.000379809 0.000015952 -0.000000689 6 6 0.000236048 -0.000077015 -0.000022446 7 8 -0.001149455 -0.000018940 0.000088497 8 8 0.000371255 0.000563374 -0.000506797 9 8 0.000489766 -0.000309561 0.000154428 10 8 -0.000171637 0.000019553 -0.000004678 11 6 0.000718749 0.000350256 -0.000262378 12 1 0.000027340 0.000059040 -0.000025363 13 1 0.000099605 0.000026365 -0.000042417 14 1 0.000063144 0.000040074 -0.000025047 15 6 -0.000497970 -0.000079162 0.000201583 16 1 -0.000042771 -0.000004933 0.000016785 17 1 -0.000044504 -0.000028010 0.000030591 18 1 -0.000059990 0.000009403 0.000012736 19 6 0.000160397 -0.000066517 0.000220296 20 1 0.000026087 0.000035817 0.000034106 21 6 0.000154454 -0.000030234 0.000101289 22 1 0.000024823 0.000000874 0.000010858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149455 RMS 0.000249113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.009647222 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 16.27105 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672187 1.143706 0.369445 2 6 0 -2.388033 1.144272 -0.027540 3 1 0 0.309357 1.216252 1.404787 4 1 0 -3.441866 1.408471 0.069094 5 6 0 -2.030307 -0.207754 0.480226 6 6 0 2.007900 0.521235 0.270347 7 8 0 -1.764567 -0.543544 1.609584 8 8 0 3.014449 0.740348 0.897189 9 8 0 1.937240 -0.485184 -0.677503 10 8 0 -2.019909 -1.087280 -0.576916 11 6 0 3.105829 -1.331680 -0.828685 12 1 0 4.022714 -0.731880 -0.812358 13 1 0 3.107848 -2.063299 -0.014890 14 1 0 2.943549 -1.803482 -1.803051 15 6 0 -1.520171 -2.427273 -0.313212 16 1 0 -1.955344 -3.016007 -1.126897 17 1 0 -0.426842 -2.390104 -0.373459 18 1 0 -1.849200 -2.780587 0.670146 19 6 0 -0.057057 1.519270 -0.685739 20 1 0 0.321680 1.474022 -1.713291 21 6 0 -1.458544 1.953026 -0.546935 22 1 0 -1.693464 2.957376 -0.910196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.085862 0.000000 3 H 1.099473 3.054939 0.000000 4 H 4.133490 1.090735 3.986564 0.000000 5 C 3.023606 1.487874 2.890784 2.184882 0.000000 6 C 1.476964 4.449848 2.157557 5.525183 4.108844 7 O 3.212869 2.432614 2.727633 2.999467 1.207818 8 O 2.434627 5.495917 2.793146 6.543404 5.149983 9 O 2.312951 4.667501 3.143377 5.751357 4.142310 10 O 3.622192 2.327478 3.828692 2.944157 1.375217 11 C 3.672283 6.079037 4.393245 7.154491 5.418150 12 H 4.017526 6.725591 4.743414 7.815243 6.211647 13 H 4.045373 6.363442 4.538996 7.413433 5.485329 14 H 4.308682 6.345665 5.133029 7.388849 5.700785 15 C 4.245509 3.686561 4.424247 4.307203 2.411648 16 H 5.142584 4.324781 5.426814 4.818314 3.236471 17 H 3.774597 4.056815 4.087780 4.869845 2.839460 18 H 4.674172 4.022640 4.601498 4.521731 2.586182 19 C 1.336510 2.450979 2.143916 3.469723 2.869809 20 H 2.137699 3.208277 3.128739 4.164790 3.629288 21 C 2.456576 1.337087 2.734507 2.146997 2.459866 22 H 3.243946 2.132804 3.521640 2.532790 3.473440 6 7 8 9 10 6 C 0.000000 7 O 4.142320 0.000000 8 O 1.205853 4.999488 0.000000 9 O 1.384302 4.351729 2.267590 0.000000 10 O 4.419098 2.267516 5.554996 4.003956 0.000000 11 C 2.417977 5.503368 2.698201 1.450866 5.137734 12 H 2.608069 6.276456 2.471155 2.104341 6.057643 13 H 2.823307 5.356211 2.949754 2.073603 5.249989 14 H 3.252496 5.949780 3.710444 2.004352 5.162584 15 C 4.634817 2.702833 5.662303 3.982224 1.454255 16 H 5.492875 3.692939 6.550265 4.664679 2.006648 17 H 3.849461 3.021879 4.822527 3.051236 2.067997 18 H 5.093044 2.427770 6.008629 4.628408 2.109880 19 C 2.484798 3.526939 3.542108 2.827565 3.264771 20 H 2.772357 4.411859 3.821504 2.742513 3.651665 21 C 3.838517 3.313169 4.854251 4.182495 3.091843 22 H 4.585691 4.314023 5.508748 5.008730 4.071472 11 12 13 14 15 11 C 0.000000 12 H 1.095767 0.000000 13 H 1.094318 1.801558 0.000000 14 H 1.094679 1.815049 1.814393 0.000000 15 C 4.781832 5.817825 4.651886 4.746950 0.000000 16 H 5.342411 6.407289 5.270686 5.091812 1.094562 17 H 3.715811 4.768741 3.567829 3.707748 1.095619 18 H 5.375698 6.393309 5.055305 5.481048 1.095483 19 C 4.260539 4.661356 4.827159 4.614402 4.225480 20 H 4.050430 4.401743 4.812478 4.198129 4.535719 21 C 5.630469 6.109286 6.104579 5.921791 4.386963 22 H 6.437069 6.804034 7.004381 6.705583 5.420412 16 17 18 19 20 16 H 0.000000 17 H 1.815418 0.000000 18 H 1.815503 1.806846 0.000000 19 C 4.936279 3.939221 4.851697 0.000000 20 H 5.068438 4.157753 5.338089 1.096062 0.000000 21 C 5.027371 4.467358 4.903161 1.473627 2.181520 22 H 5.983047 5.521590 5.953650 2.190059 2.627947 21 22 21 C 0.000000 22 H 1.093556 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192144 0.6165929 0.5036046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8549985248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000164 0.000091 -0.000003 Rot= 1.000000 -0.000054 -0.000008 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220418505330 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.50D-05 Max=1.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.93D-06 Max=2.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.79D-07 Max=5.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.11D-07 Max=9.96D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.91D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.29D-08 NDo= 69 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 0.000016957 -0.000483361 0.000124335 2 6 -0.000026768 0.000073334 -0.000079575 3 1 -0.000004732 -0.000087338 -0.000006549 4 1 0.000002313 0.000019563 -0.000020302 5 6 -0.000364733 0.000014370 0.000005726 6 6 0.000229589 -0.000071552 -0.000026506 7 8 -0.001107471 -0.000026156 0.000085953 8 8 0.000345088 0.000538234 -0.000475612 9 8 0.000491405 -0.000288728 0.000136836 10 8 -0.000169274 0.000022615 -0.000000535 11 6 0.000700814 0.000342048 -0.000244929 12 1 0.000026610 0.000056779 -0.000024275 13 1 0.000096366 0.000027164 -0.000039360 14 1 0.000061550 0.000037728 -0.000023018 15 6 -0.000499056 -0.000078145 0.000189683 16 1 -0.000042735 -0.000003957 0.000015128 17 1 -0.000045102 -0.000028054 0.000029935 18 1 -0.000060266 0.000008804 0.000011084 19 6 0.000152108 -0.000072919 0.000202236 20 1 0.000024191 0.000032185 0.000031598 21 6 0.000149180 -0.000033086 0.000097604 22 1 0.000023969 0.000000471 0.000010542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107471 RMS 0.000239970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.009601210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 16.44792 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672505 1.136931 0.371161 2 6 0 -2.388438 1.145305 -0.028593 3 1 0 0.307806 1.202023 1.406276 4 1 0 -3.441932 1.411897 0.065897 5 6 0 -2.035479 -0.207499 0.480095 6 6 0 2.010825 0.520172 0.269695 7 8 0 -1.776170 -0.543939 1.610785 8 8 0 3.018398 0.746083 0.892486 9 8 0 1.942297 -0.488091 -0.676171 10 8 0 -2.021754 -1.086978 -0.576986 11 6 0 3.115808 -1.326931 -0.832155 12 1 0 4.029065 -0.721582 -0.816688 13 1 0 3.124175 -2.060329 -0.020019 14 1 0 2.954093 -1.797584 -1.807180 15 6 0 -1.527324 -2.428429 -0.310585 16 1 0 -1.962663 -3.016688 -1.124523 17 1 0 -0.433767 -2.395004 -0.368494 18 1 0 -1.859686 -2.779531 0.672464 19 6 0 -0.055066 1.518241 -0.683084 20 1 0 0.326036 1.479227 -1.710063 21 6 0 -1.456392 1.952588 -0.545582 22 1 0 -1.689425 2.957617 -0.908500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086947 0.000000 3 H 1.099412 3.054798 0.000000 4 H 4.134898 1.090803 3.987631 0.000000 5 C 3.025315 1.487757 2.887134 2.184517 0.000000 6 C 1.477088 4.453457 2.158011 5.528948 4.116594 7 O 3.218384 2.432278 2.726382 2.997789 1.207846 8 O 2.434699 5.499240 2.796279 6.546941 5.159560 9 O 2.313001 4.673607 3.140802 5.757651 4.151913 10 O 3.619915 2.327719 3.820956 2.945264 1.375170 11 C 3.672644 6.087231 4.392159 7.163213 5.432392 12 H 4.016410 6.729837 4.742320 7.819622 6.222911 13 H 4.047984 6.376916 4.539735 7.428155 5.505009 14 H 4.308386 6.353471 5.130963 7.397183 5.714528 15 C 4.244504 3.686816 4.415370 4.307617 2.411624 16 H 5.141374 4.324873 5.418256 4.818475 3.235992 17 H 3.774320 4.058332 4.079013 4.871370 2.840909 18 H 4.673483 4.021865 4.592306 4.521006 2.585200 19 C 1.336484 2.451950 2.144083 3.470323 2.872838 20 H 2.137452 3.210485 3.128697 4.166071 3.635738 21 C 2.457217 1.337046 2.735962 2.146771 2.460352 22 H 3.245172 2.132447 3.525511 2.531794 3.473602 6 7 8 9 10 6 C 0.000000 7 O 4.155981 0.000000 8 O 1.205864 5.016771 0.000000 9 O 1.384179 4.365808 2.267568 0.000000 10 O 4.422838 2.267498 5.560809 4.010263 0.000000 11 C 2.418026 5.523810 2.698381 1.450900 5.149488 12 H 2.606813 6.294834 2.469162 2.104487 6.066580 13 H 2.825326 5.382596 2.952931 2.073475 5.266708 14 H 3.251946 5.969045 3.709794 2.004416 5.174688 15 C 4.642140 2.702756 5.673490 3.992096 1.454277 16 H 5.499257 3.692043 6.560316 4.673707 2.006756 17 H 3.857663 3.024241 4.834661 3.062134 2.067874 18 H 5.102070 2.425963 6.022796 4.639460 2.110007 19 C 2.484318 3.532225 3.539044 2.831056 3.265928 20 H 2.770874 4.420464 3.815701 2.748013 3.658059 21 C 3.839021 3.314336 4.852570 4.186294 3.091857 22 H 4.584881 4.314535 5.504365 5.011615 4.071743 11 12 13 14 15 11 C 0.000000 12 H 1.095776 0.000000 13 H 1.094307 1.801597 0.000000 14 H 1.094687 1.815054 1.814361 0.000000 15 C 4.800417 5.834632 4.675079 4.766641 0.000000 16 H 5.360189 6.423635 5.292492 5.111431 1.094561 17 H 3.735672 4.787284 3.590598 3.728850 1.095599 18 H 5.397171 6.413277 5.082878 5.503210 1.095500 19 C 4.262824 4.659913 4.832534 4.616636 4.228771 20 H 4.053156 4.399330 4.818121 4.201620 4.545686 21 C 5.634037 6.108594 6.112390 5.925183 4.387889 22 H 6.438435 6.800446 7.009987 6.706849 5.421556 16 17 18 19 20 16 H 0.000000 17 H 1.815377 0.000000 18 H 1.815491 1.806848 0.000000 19 C 4.939572 3.944093 4.854380 0.000000 20 H 5.078805 4.169745 5.347040 1.096106 0.000000 21 C 5.028438 4.469751 4.902982 1.473525 2.181086 22 H 5.984451 5.524386 5.953428 2.189462 2.624923 21 22 21 C 0.000000 22 H 1.093662 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3204995 0.6143194 0.5020998 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6804896809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000158 0.000092 -0.000001 Rot= 1.000000 -0.000052 -0.000008 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220514896657 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.86D-05 Max=8.71D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.50D-05 Max=1.33D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.92D-06 Max=2.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.77D-07 Max=5.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.10D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.90D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.30D-08 NDo= 69 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 0.000023327 -0.000458474 0.000108018 2 6 -0.000022310 0.000070881 -0.000065877 3 1 -0.000003408 -0.000081765 -0.000006954 4 1 0.000002753 0.000019236 -0.000017731 5 6 -0.000350188 0.000012797 0.000011666 6 6 0.000223368 -0.000066139 -0.000030045 7 8 -0.001065981 -0.000032580 0.000083351 8 8 0.000321023 0.000513475 -0.000445206 9 8 0.000491743 -0.000267943 0.000119944 10 8 -0.000167736 0.000024906 0.000003489 11 6 0.000682645 0.000333871 -0.000228354 12 1 0.000025879 0.000054558 -0.000023260 13 1 0.000093137 0.000027869 -0.000036421 14 1 0.000059950 0.000035458 -0.000021088 15 6 -0.000499346 -0.000077087 0.000178203 16 1 -0.000042601 -0.000003044 0.000013563 17 1 -0.000045651 -0.000028005 0.000029260 18 1 -0.000060405 0.000008239 0.000009488 19 6 0.000144174 -0.000079045 0.000184900 20 1 0.000022396 0.000028674 0.000029107 21 6 0.000144082 -0.000035950 0.000093755 22 1 0.000023149 0.000000067 0.000010192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065981 RMS 0.000231109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.009545400 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 16.62478 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672918 1.130268 0.372705 2 6 0 -2.388791 1.146343 -0.029493 3 1 0 0.306474 1.188198 1.407563 4 1 0 -3.441908 1.415394 0.063013 5 6 0 -2.040633 -0.207257 0.480044 6 6 0 2.013786 0.519151 0.268985 7 8 0 -1.787755 -0.544416 1.612003 8 8 0 3.022223 0.751759 0.887926 9 8 0 1.947550 -0.490884 -0.674971 10 8 0 -2.023658 -1.086638 -0.577017 11 6 0 3.125890 -1.322122 -0.835516 12 1 0 4.035503 -0.711273 -0.820997 13 1 0 3.140564 -2.057075 -0.024892 14 1 0 2.964738 -1.791832 -1.811098 15 6 0 -1.534748 -2.429616 -0.308025 16 1 0 -1.970240 -3.017247 -1.122334 17 1 0 -0.440973 -2.400082 -0.363461 18 1 0 -1.870597 -2.778559 0.674626 19 6 0 -0.053104 1.517079 -0.680571 20 1 0 0.330215 1.484031 -1.706979 21 6 0 -1.454233 1.952088 -0.544235 22 1 0 -1.685377 2.957795 -0.906800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088055 0.000000 3 H 1.099350 3.054724 0.000000 4 H 4.136303 1.090872 3.988709 0.000000 5 C 3.027186 1.487640 2.883834 2.184144 0.000000 6 C 1.477209 4.457033 2.158448 5.532655 4.124381 7 O 3.224180 2.431958 2.725718 2.996072 1.207872 8 O 2.434740 5.502402 2.799249 6.550259 5.169003 9 O 2.313103 4.679851 3.138374 5.764094 4.161743 10 O 3.617757 2.327940 3.813522 2.946394 1.375127 11 C 3.673021 6.095465 4.391152 7.171982 5.446703 12 H 4.015368 6.734150 4.741322 7.824057 6.234274 13 H 4.050496 6.390280 4.540461 7.442762 5.524635 14 H 4.308143 6.361388 5.129008 7.405653 5.728345 15 C 4.243814 3.687065 4.407031 4.308019 2.411607 16 H 5.140361 4.324924 5.410137 4.818627 3.235524 17 H 3.774396 4.059884 4.070744 4.872920 2.842339 18 H 4.673281 4.021089 4.583884 4.520214 2.584254 19 C 1.336458 2.452913 2.144240 3.470915 2.875871 20 H 2.137213 3.212630 3.128651 4.167313 3.642039 21 C 2.457832 1.337005 2.737359 2.146542 2.460849 22 H 3.246312 2.132093 3.529196 2.530799 3.473773 6 7 8 9 10 6 C 0.000000 7 O 4.169722 0.000000 8 O 1.205878 5.033910 0.000000 9 O 1.384055 4.380139 2.267538 0.000000 10 O 4.426649 2.267480 5.566568 4.016841 0.000000 11 C 2.418054 5.544284 2.698515 1.450936 5.161406 12 H 2.605638 6.313293 2.467310 2.104624 6.075678 13 H 2.827178 5.408872 2.955806 2.073364 5.283538 14 H 3.251414 5.988310 3.709163 2.004475 5.186940 15 C 4.649759 2.702684 5.684843 4.002466 1.454297 16 H 5.505847 3.691178 6.570483 4.683133 2.006858 17 H 3.866232 3.026513 4.847041 3.073617 2.067760 18 H 5.111543 2.424239 6.037246 4.651142 2.110127 19 C 2.483857 3.537608 3.536034 2.834531 3.266979 20 H 2.769447 4.429000 3.810074 2.753380 3.664133 21 C 3.839503 3.315589 4.850829 4.190147 3.091791 22 H 4.584022 4.315129 5.499922 5.014508 4.071932 11 12 13 14 15 11 C 0.000000 12 H 1.095785 0.000000 13 H 1.094296 1.801633 0.000000 14 H 1.094694 1.815060 1.814332 0.000000 15 C 4.819371 5.851799 4.698670 4.786583 0.000000 16 H 5.378314 6.440286 5.314756 5.131282 1.094561 17 H 3.755974 4.806273 3.613820 3.750265 1.095577 18 H 5.419098 6.433707 5.110930 5.525660 1.095518 19 C 4.265100 4.658539 4.837769 4.618912 4.232076 20 H 4.055828 4.396986 4.823579 4.205095 4.555414 21 C 5.637625 6.107970 6.120070 5.928674 4.388804 22 H 6.439803 6.796904 7.015440 6.708225 5.422677 16 17 18 19 20 16 H 0.000000 17 H 1.815335 0.000000 18 H 1.815480 1.806847 0.000000 19 C 4.942741 3.949070 4.857196 0.000000 20 H 5.088754 4.181640 5.355865 1.096148 0.000000 21 C 5.029389 4.472220 4.902856 1.473426 2.180667 22 H 5.985711 5.527261 5.953232 2.188871 2.621999 21 22 21 C 0.000000 22 H 1.093768 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3217889 0.6120281 0.5005872 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5038016451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000152 0.000092 0.000001 Rot= 1.000000 -0.000051 -0.000008 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220607760123 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.84D-05 Max=8.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.49D-05 Max=1.34D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.92D-06 Max=2.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.76D-07 Max=5.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.10D-07 Max=9.87D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.90D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.30D-08 NDo= 69 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 0.000029434 -0.000434170 0.000093073 2 6 -0.000018186 0.000068308 -0.000053285 3 1 -0.000002171 -0.000076374 -0.000007193 4 1 0.000003165 0.000018881 -0.000015347 5 6 -0.000336148 0.000011250 0.000017072 6 6 0.000217365 -0.000060814 -0.000033079 7 8 -0.001025004 -0.000038232 0.000080721 8 8 0.000298942 0.000489143 -0.000415624 9 8 0.000490799 -0.000247319 0.000103811 10 8 -0.000166899 0.000026477 0.000007383 11 6 0.000664272 0.000325754 -0.000212684 12 1 0.000025145 0.000052385 -0.000022318 13 1 0.000089927 0.000028481 -0.000033614 14 1 0.000058342 0.000033273 -0.000019258 15 6 -0.000498871 -0.000075998 0.000167176 16 1 -0.000042373 -0.000002196 0.000012095 17 1 -0.000046153 -0.000027872 0.000028572 18 1 -0.000060414 0.000007712 0.000007955 19 6 0.000136599 -0.000084847 0.000168320 20 1 0.000020705 0.000025292 0.000026651 21 6 0.000139158 -0.000038799 0.000089758 22 1 0.000022365 -0.000000334 0.000009815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025004 RMS 0.000222525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.009482962 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 16.80165 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673430 1.123726 0.374081 2 6 0 -2.389095 1.147383 -0.030245 3 1 0 0.305366 1.174794 1.408660 4 1 0 -3.441795 1.418959 0.060438 5 6 0 -2.045768 -0.207030 0.480070 6 6 0 2.016784 0.518178 0.268220 7 8 0 -1.799313 -0.544972 1.613237 8 8 0 3.025932 0.757371 0.883517 9 8 0 1.952993 -0.493550 -0.673905 10 8 0 -2.025629 -1.086265 -0.577005 11 6 0 3.136066 -1.317254 -0.838770 12 1 0 4.042024 -0.700960 -0.825292 13 1 0 3.157003 -2.053536 -0.029504 14 1 0 2.975474 -1.786230 -1.814804 15 6 0 -1.542445 -2.430833 -0.305534 16 1 0 -1.978071 -3.017689 -1.120332 17 1 0 -0.448462 -2.405331 -0.358362 18 1 0 -1.881930 -2.777672 0.676631 19 6 0 -0.051169 1.515782 -0.678202 20 1 0 0.334216 1.488418 -1.704049 21 6 0 -1.452069 1.951521 -0.542899 22 1 0 -1.681319 2.957906 -0.905106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.089190 0.000000 3 H 1.099287 3.054720 0.000000 4 H 4.137706 1.090942 3.989804 0.000000 5 C 3.029222 1.487525 2.880894 2.183764 0.000000 6 C 1.477328 4.460577 2.158866 5.536305 4.132208 7 O 3.230250 2.431654 2.725641 2.994322 1.207896 8 O 2.434750 5.505413 2.802052 6.553369 5.178318 9 O 2.313253 4.686223 3.136101 5.770675 4.171791 10 O 3.615736 2.328141 3.806415 2.947543 1.375088 11 C 3.673414 6.103733 4.390229 7.180787 5.461076 12 H 4.014400 6.738528 4.740423 7.828546 6.245731 13 H 4.052902 6.403521 4.541174 7.457241 5.544193 14 H 4.307954 6.369406 5.127169 7.414251 5.742229 15 C 4.243450 3.687307 4.399252 4.308407 2.411598 16 H 5.139557 4.324934 5.402481 4.818771 3.235069 17 H 3.774832 4.061464 4.062994 4.874488 2.843744 18 H 4.673576 4.020317 4.576256 4.519357 2.583346 19 C 1.336432 2.453867 2.144384 3.471500 2.878906 20 H 2.136982 3.214708 3.128602 4.168513 3.648184 21 C 2.458422 1.336963 2.738698 2.146311 2.461359 22 H 3.247365 2.131742 3.532693 2.529804 3.473954 6 7 8 9 10 6 C 0.000000 7 O 4.183533 0.000000 8 O 1.205894 5.050898 0.000000 9 O 1.383930 4.394708 2.267501 0.000000 10 O 4.430547 2.267461 5.572287 4.023696 0.000000 11 C 2.418063 5.564775 2.698605 1.450976 5.173488 12 H 2.604547 6.331822 2.465603 2.104754 6.084942 13 H 2.828860 5.435018 2.958375 2.073270 5.300475 14 H 3.250903 6.007560 3.708555 2.004529 5.199339 15 C 4.657679 2.702616 5.696363 4.013334 1.454313 16 H 5.512648 3.690350 6.580769 4.692956 2.006954 17 H 3.875170 3.028685 4.859666 3.085686 2.067654 18 H 5.121464 2.422603 6.051978 4.663453 2.110240 19 C 2.483417 3.543079 3.533087 2.837974 3.267932 20 H 2.768077 4.437455 3.804637 2.758593 3.669890 21 C 3.839965 3.316924 4.849035 4.194041 3.091647 22 H 4.583114 4.315800 5.495429 5.017393 4.072041 11 12 13 14 15 11 C 0.000000 12 H 1.095792 0.000000 13 H 1.094285 1.801667 0.000000 14 H 1.094701 1.815069 1.814305 0.000000 15 C 4.838685 5.869319 4.722643 4.806767 0.000000 16 H 5.396772 6.457230 5.337460 5.151348 1.094561 17 H 3.776711 4.825699 3.637483 3.771982 1.095555 18 H 5.441466 6.454591 5.139440 5.548386 1.095535 19 C 4.267358 4.657232 4.842851 4.621224 4.235393 20 H 4.058432 4.394705 4.828837 4.208543 4.564892 21 C 5.641225 6.107410 6.127609 5.932256 4.389708 22 H 6.441165 6.793403 7.020726 6.709702 5.423770 16 17 18 19 20 16 H 0.000000 17 H 1.815292 0.000000 18 H 1.815469 1.806842 0.000000 19 C 4.945784 3.954145 4.860144 0.000000 20 H 5.098274 4.193417 5.364557 1.096190 0.000000 21 C 5.030224 4.474756 4.902785 1.473328 2.180263 22 H 5.986829 5.530206 5.953066 2.188286 2.619177 21 22 21 C 0.000000 22 H 1.093874 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3230833 0.6097195 0.4990673 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3249938027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000146 0.000092 0.000002 Rot= 1.000000 -0.000049 -0.000007 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220697214582 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=8.81D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.49D-05 Max=1.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.92D-06 Max=2.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.74D-07 Max=5.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.10D-07 Max=9.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.89D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.31D-08 NDo= 69 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 0.000035255 -0.000410491 0.000079463 2 6 -0.000014374 0.000065636 -0.000041790 3 1 -0.000001024 -0.000071174 -0.000007284 4 1 0.000003548 0.000018498 -0.000013151 5 6 -0.000322577 0.000009730 0.000021961 6 6 0.000211543 -0.000055599 -0.000035607 7 8 -0.000984567 -0.000043119 0.000078058 8 8 0.000278722 0.000465276 -0.000386911 9 8 0.000488607 -0.000226966 0.000088476 10 8 -0.000166653 0.000027365 0.000011107 11 6 0.000645727 0.000317722 -0.000197940 12 1 0.000024406 0.000050262 -0.000021451 13 1 0.000086745 0.000029009 -0.000030948 14 1 0.000056728 0.000031182 -0.000017527 15 6 -0.000497655 -0.000074896 0.000156639 16 1 -0.000042059 -0.000001412 0.000010727 17 1 -0.000046603 -0.000027665 0.000027873 18 1 -0.000060298 0.000007224 0.000006485 19 6 0.000129389 -0.000090295 0.000152524 20 1 0.000019116 0.000022051 0.000024246 21 6 0.000134410 -0.000041607 0.000085638 22 1 0.000021613 -0.000000731 0.000009411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984567 RMS 0.000214213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 11 Maximum DWI gradient std dev = 0.009420417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 16.97851 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674042 1.117313 0.375297 2 6 0 -2.389349 1.148423 -0.030852 3 1 0 0.304483 1.161830 1.409579 4 1 0 -3.441595 1.422587 0.058163 5 6 0 -2.050884 -0.206820 0.480172 6 6 0 2.019822 0.517254 0.267407 7 8 0 -1.810831 -0.545605 1.614485 8 8 0 3.029530 0.762910 0.879264 9 8 0 1.958618 -0.496081 -0.672977 10 8 0 -2.027676 -1.085866 -0.576951 11 6 0 3.146329 -1.312327 -0.841918 12 1 0 4.048622 -0.690645 -0.829579 13 1 0 3.173478 -2.049711 -0.033854 14 1 0 2.986293 -1.780781 -1.818300 15 6 0 -1.550413 -2.432082 -0.303113 16 1 0 -1.986148 -3.018016 -1.118517 17 1 0 -0.456235 -2.410744 -0.353200 18 1 0 -1.893679 -2.776872 0.678478 19 6 0 -0.049261 1.514344 -0.675980 20 1 0 0.338039 1.492375 -1.701280 21 6 0 -1.449898 1.950886 -0.541579 22 1 0 -1.677251 2.957945 -0.903423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090353 0.000000 3 H 1.099224 3.054791 0.000000 4 H 4.139110 1.091014 3.990917 0.000000 5 C 3.031427 1.487410 2.878325 2.183377 0.000000 6 C 1.477443 4.464092 2.159265 5.539900 4.140073 7 O 3.236584 2.431367 2.726147 2.992541 1.207918 8 O 2.434730 5.508283 2.804684 6.556283 5.187511 9 O 2.313452 4.692711 3.133987 5.777383 4.182049 10 O 3.613870 2.328321 3.799659 2.948707 1.375053 11 C 3.673822 6.112025 4.389394 7.189620 5.475499 12 H 4.013506 6.742967 4.739628 7.833083 6.257277 13 H 4.055197 6.416627 4.541875 7.471580 5.563670 14 H 4.307821 6.377518 5.125453 7.422966 5.756169 15 C 4.243423 3.687541 4.392056 4.308777 2.411596 16 H 5.138972 4.324905 5.395310 4.818906 3.234628 17 H 3.775635 4.063066 4.055782 4.876065 2.845117 18 H 4.674375 4.019549 4.569441 4.518438 2.582480 19 C 1.336407 2.454812 2.144518 3.472077 2.881943 20 H 2.136759 3.216718 3.128550 4.169669 3.654169 21 C 2.458988 1.336921 2.739977 2.146078 2.461881 22 H 3.248327 2.131393 3.535997 2.528811 3.474145 6 7 8 9 10 6 C 0.000000 7 O 4.197403 0.000000 8 O 1.205913 5.067728 0.000000 9 O 1.383805 4.409499 2.267458 0.000000 10 O 4.434544 2.267442 5.577981 4.030833 0.000000 11 C 2.418053 5.585268 2.698651 1.451018 5.185733 12 H 2.603541 6.350408 2.464044 2.104874 6.094376 13 H 2.830369 5.461016 2.960632 2.073192 5.317514 14 H 3.250416 6.026780 3.707976 2.004578 5.211885 15 C 4.665903 2.702553 5.708053 4.024698 1.454327 16 H 5.519666 3.689560 6.591173 4.703173 2.007043 17 H 3.884479 3.030752 4.872536 3.098339 2.067557 18 H 5.131835 2.421058 6.066989 4.676390 2.110346 19 C 2.482997 3.548627 3.530212 2.841373 3.268796 20 H 2.766764 4.445818 3.799401 2.763629 3.675330 21 C 3.840405 3.318335 4.847201 4.197963 3.091430 22 H 4.582157 4.316546 5.490896 5.020254 4.072075 11 12 13 14 15 11 C 0.000000 12 H 1.095798 0.000000 13 H 1.094276 1.801698 0.000000 14 H 1.094707 1.815079 1.814279 0.000000 15 C 4.858348 5.887186 4.746983 4.827182 0.000000 16 H 5.415552 6.474457 5.360583 5.171617 1.094563 17 H 3.797872 4.845556 3.661576 3.793992 1.095531 18 H 5.464263 6.475918 5.168390 5.571376 1.095551 19 C 4.269590 4.655987 4.847768 4.623563 4.238722 20 H 4.060954 4.392479 4.833880 4.211947 4.574110 21 C 5.644825 6.106910 6.134994 5.935919 4.390601 22 H 6.442509 6.789940 7.025833 6.711272 5.424837 16 17 18 19 20 16 H 0.000000 17 H 1.815247 0.000000 18 H 1.815459 1.806835 0.000000 19 C 4.948703 3.959309 4.863226 0.000000 20 H 5.107356 4.205060 5.373107 1.096231 0.000000 21 C 5.030945 4.477350 4.902772 1.473233 2.179875 22 H 5.987804 5.533213 5.952930 2.187708 2.616460 21 22 21 C 0.000000 22 H 1.093979 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3243834 0.6073940 0.4975406 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1441401167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000140 0.000092 0.000003 Rot= 1.000000 -0.000047 -0.000007 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220783376190 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=8.85D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.49D-05 Max=1.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.91D-06 Max=2.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.73D-07 Max=5.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.09D-07 Max=9.77D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.89D-08 Max=1.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.31D-08 NDo= 69 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 0.000040760 -0.000387474 0.000067143 2 6 -0.000010846 0.000062877 -0.000031381 3 1 0.000000036 -0.000066169 -0.000007242 4 1 0.000003907 0.000018087 -0.000011141 5 6 -0.000309452 0.000008246 0.000026326 6 6 0.000205880 -0.000050527 -0.000037644 7 8 -0.000944696 -0.000047259 0.000075370 8 8 0.000260240 0.000441910 -0.000359099 9 8 0.000485212 -0.000206971 0.000073972 10 8 -0.000166892 0.000027618 0.000014636 11 6 0.000627042 0.000309799 -0.000184140 12 1 0.000023660 0.000048192 -0.000020656 13 1 0.000083598 0.000029457 -0.000028434 14 1 0.000055106 0.000029188 -0.000015893 15 6 -0.000495724 -0.000073792 0.000146620 16 1 -0.000041663 -0.000000692 0.000009462 17 1 -0.000047002 -0.000027390 0.000027169 18 1 -0.000060063 0.000006777 0.000005083 19 6 0.000122544 -0.000095363 0.000137538 20 1 0.000017625 0.000018956 0.000021905 21 6 0.000129836 -0.000044349 0.000081417 22 1 0.000020893 -0.000001120 0.000008987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944696 RMS 0.000206164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 11 Maximum DWI gradient std dev = 0.009363566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 17.15538 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674756 1.111036 0.376359 2 6 0 -2.389554 1.149460 -0.031320 3 1 0 0.303828 1.149322 1.410332 4 1 0 -3.441309 1.426272 0.056180 5 6 0 -2.055980 -0.206628 0.480349 6 6 0 2.022901 0.516382 0.266549 7 8 0 -1.822300 -0.546308 1.615744 8 8 0 3.033027 0.768371 0.875176 9 8 0 1.964418 -0.498468 -0.672188 10 8 0 -2.029809 -1.085446 -0.576853 11 6 0 3.156668 -1.307339 -0.844962 12 1 0 4.055291 -0.680332 -0.833865 13 1 0 3.189976 -2.045600 -0.037943 14 1 0 2.997184 -1.775487 -1.821589 15 6 0 -1.558650 -2.433363 -0.300761 16 1 0 -1.994467 -3.018234 -1.116887 17 1 0 -0.464294 -2.416313 -0.347976 18 1 0 -1.905838 -2.776158 0.680167 19 6 0 -0.047378 1.512765 -0.673905 20 1 0 0.341685 1.495890 -1.698677 21 6 0 -1.447719 1.950178 -0.540279 22 1 0 -1.673170 2.957909 -0.901760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091549 0.000000 3 H 1.099161 3.054941 0.000000 4 H 4.140516 1.091086 3.992052 0.000000 5 C 3.033804 1.487296 2.876136 2.182984 0.000000 6 C 1.477555 4.467580 2.159645 5.543442 4.147978 7 O 3.243171 2.431096 2.727229 2.990736 1.207937 8 O 2.434683 5.511020 2.807142 6.559010 5.196585 9 O 2.313695 4.699303 3.132038 5.784205 4.192506 10 O 3.612176 2.328482 3.793277 2.949880 1.375021 11 C 3.674242 6.120331 4.388649 7.198471 5.489965 12 H 4.012688 6.747462 4.738938 7.837664 6.268906 13 H 4.057380 6.429588 4.542563 7.485766 5.583054 14 H 4.307745 6.385712 5.123865 7.431787 5.770156 15 C 4.243743 3.687766 4.385463 4.309129 2.411601 16 H 5.138619 4.324837 5.388647 4.819032 3.234204 17 H 3.776809 4.064681 4.049125 4.877645 2.846453 18 H 4.675686 4.018789 4.563458 4.517460 2.581657 19 C 1.336383 2.455747 2.144641 3.472646 2.884978 20 H 2.136545 3.218658 3.128495 4.170780 3.659989 21 C 2.459529 1.336878 2.741199 2.145843 2.462412 22 H 3.249197 2.131047 3.539107 2.527821 3.474344 6 7 8 9 10 6 C 0.000000 7 O 4.211320 0.000000 8 O 1.205935 5.084390 0.000000 9 O 1.383679 4.424495 2.267408 0.000000 10 O 4.438653 2.267424 5.583667 4.038253 0.000000 11 C 2.418025 5.605744 2.698654 1.451063 5.198140 12 H 2.602623 6.369037 2.462638 2.104985 6.103984 13 H 2.831701 5.486845 2.962575 2.073132 5.334648 14 H 3.249956 6.045955 3.707430 2.004621 5.224575 15 C 4.674435 2.702494 5.719914 4.036556 1.454337 16 H 5.526902 3.688811 6.601695 4.713783 2.007126 17 H 3.894160 3.032705 4.885649 3.111573 2.067469 18 H 5.142654 2.419610 6.082277 4.689948 2.110444 19 C 2.482597 3.554241 3.527417 2.844712 3.269580 20 H 2.765509 4.454076 3.794381 2.768467 3.680458 21 C 3.840826 3.319818 4.845334 4.201898 3.091145 22 H 4.581151 4.317361 5.486334 5.023076 4.072036 11 12 13 14 15 11 C 0.000000 12 H 1.095803 0.000000 13 H 1.094267 1.801727 0.000000 14 H 1.094713 1.815090 1.814256 0.000000 15 C 4.878351 5.905392 4.771675 4.847819 0.000000 16 H 5.434638 6.491953 5.384104 5.192071 1.094565 17 H 3.819448 4.865837 3.686087 3.816284 1.095507 18 H 5.487478 6.497679 5.197761 5.594618 1.095567 19 C 4.271787 4.654799 4.852512 4.625920 4.242064 20 H 4.063380 4.390298 4.838693 4.215292 4.583064 21 C 5.648418 6.106464 6.142214 5.939655 4.391481 22 H 6.443827 6.786507 7.030752 6.712922 5.425876 16 17 18 19 20 16 H 0.000000 17 H 1.815203 0.000000 18 H 1.815450 1.806825 0.000000 19 C 4.951499 3.964556 4.866441 0.000000 20 H 5.115995 4.216554 5.381510 1.096272 0.000000 21 C 5.031553 4.479994 4.902816 1.473140 2.179502 22 H 5.988639 5.536274 5.952827 2.187135 2.613851 21 22 21 C 0.000000 22 H 1.094084 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3256899 0.6050525 0.4960079 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9613279286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000134 0.000092 0.000005 Rot= 1.000000 -0.000045 -0.000007 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220866357757 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=8.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.49D-05 Max=1.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.91D-06 Max=2.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.72D-07 Max=5.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.09D-07 Max=9.72D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.89D-08 Max=1.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.32D-08 NDo= 69 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 0.000045933 -0.000365141 0.000056062 2 6 -0.000007583 0.000060043 -0.000022037 3 1 0.000001010 -0.000061363 -0.000007085 4 1 0.000004242 0.000017649 -0.000009313 5 6 -0.000296748 0.000006809 0.000030166 6 6 0.000200351 -0.000045616 -0.000039199 7 8 -0.000905420 -0.000050676 0.000072663 8 8 0.000243372 0.000419064 -0.000332215 9 8 0.000480669 -0.000187422 0.000060318 10 8 -0.000167517 0.000027278 0.000017950 11 6 0.000608245 0.000302003 -0.000171289 12 1 0.000022903 0.000046180 -0.000019931 13 1 0.000080492 0.000029832 -0.000026078 14 1 0.000053480 0.000027297 -0.000014355 15 6 -0.000493102 -0.000072694 0.000137142 16 1 -0.000041192 -0.000000037 0.000008302 17 1 -0.000047348 -0.000027056 0.000026463 18 1 -0.000059716 0.000006373 0.000003751 19 6 0.000116063 -0.000100035 0.000123377 20 1 0.000016230 0.000016014 0.000019645 21 6 0.000125432 -0.000047001 0.000077121 22 1 0.000020203 -0.000001500 0.000008544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905420 RMS 0.000198373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 11 Maximum DWI gradient std dev = 0.009319602 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 17.33224 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675574 1.104903 0.377274 2 6 0 -2.389711 1.150489 -0.031656 3 1 0 0.303401 1.137284 1.410934 4 1 0 -3.440938 1.430010 0.054476 5 6 0 -2.061052 -0.206454 0.480597 6 6 0 2.026022 0.515566 0.265653 7 8 0 -1.833708 -0.547079 1.617013 8 8 0 3.036429 0.773745 0.871258 9 8 0 1.970384 -0.500702 -0.671538 10 8 0 -2.032035 -1.085012 -0.576710 11 6 0 3.167074 -1.302292 -0.847909 12 1 0 4.062024 -0.670025 -0.838160 13 1 0 3.206485 -2.041204 -0.041772 14 1 0 3.008136 -1.770348 -1.824675 15 6 0 -1.567155 -2.434676 -0.298477 16 1 0 -2.003020 -3.018348 -1.115439 17 1 0 -0.472639 -2.422033 -0.342692 18 1 0 -1.918402 -2.775529 0.681699 19 6 0 -0.045518 1.511042 -0.671978 20 1 0 0.345156 1.498952 -1.696247 21 6 0 -1.445532 1.949396 -0.539004 22 1 0 -1.669075 2.957794 -0.900124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092777 0.000000 3 H 1.099097 3.055174 0.000000 4 H 4.141927 1.091160 3.993212 0.000000 5 C 3.036355 1.487184 2.874334 2.182585 0.000000 6 C 1.477663 4.471042 2.160006 5.546932 4.155922 7 O 3.249999 2.430841 2.728879 2.988911 1.207954 8 O 2.434609 5.513636 2.809422 6.561562 5.205546 9 O 2.313980 4.705987 3.130259 5.791127 4.203151 10 O 3.610673 2.328622 3.787293 2.951057 1.374993 11 C 3.674674 6.128642 4.387997 7.207329 5.504461 12 H 4.011944 6.752008 4.738358 7.842282 6.280612 13 H 4.059445 6.442392 4.543241 7.499788 5.602332 14 H 4.307724 6.393978 5.122409 7.440702 5.784178 15 C 4.244419 3.687981 4.379494 4.309459 2.411611 16 H 5.138507 4.324733 5.382510 4.819149 3.233798 17 H 3.778362 4.066304 4.043041 4.879219 2.847745 18 H 4.677514 4.018038 4.558322 4.516424 2.580880 19 C 1.336358 2.456674 2.144752 3.473208 2.888009 20 H 2.136338 3.220525 3.128437 4.171845 3.665637 21 C 2.460046 1.336834 2.742362 2.145606 2.462953 22 H 3.249974 2.130705 3.542020 2.526833 3.474551 6 7 8 9 10 6 C 0.000000 7 O 4.225270 0.000000 8 O 1.205958 5.100878 0.000000 9 O 1.383554 4.439677 2.267352 0.000000 10 O 4.442888 2.267406 5.589357 4.045957 0.000000 11 C 2.417979 5.626189 2.698617 1.451110 5.210709 12 H 2.601794 6.387695 2.461388 2.105087 6.113765 13 H 2.832856 5.512488 2.964200 2.073089 5.351873 14 H 3.249526 6.065069 3.706921 2.004658 5.237406 15 C 4.683278 2.702440 5.731948 4.048903 1.454346 16 H 5.534361 3.688107 6.612336 4.724779 2.007202 17 H 3.904213 3.034536 4.899003 3.125383 2.067391 18 H 5.153919 2.418260 6.097838 4.704120 2.110535 19 C 2.482218 3.559911 3.524710 2.847978 3.270294 20 H 2.764310 4.462217 3.789585 2.773087 3.685277 21 C 3.841228 3.321366 4.843446 4.205833 3.090799 22 H 4.580094 4.318242 5.481754 5.025844 4.071931 11 12 13 14 15 11 C 0.000000 12 H 1.095807 0.000000 13 H 1.094258 1.801753 0.000000 14 H 1.094719 1.815104 1.814235 0.000000 15 C 4.898682 5.923927 4.796702 4.868665 0.000000 16 H 5.454016 6.509706 5.408005 5.212697 1.094568 17 H 3.841428 4.886532 3.711002 3.838849 1.095481 18 H 5.511097 6.519863 5.227533 5.618102 1.095582 19 C 4.273938 4.653663 4.857071 4.628287 4.245418 20 H 4.065694 4.388153 4.843263 4.218564 4.591745 21 C 5.651993 6.106066 6.149259 5.943451 4.392349 22 H 6.445106 6.783098 7.035470 6.714643 5.426887 16 17 18 19 20 16 H 0.000000 17 H 1.815157 0.000000 18 H 1.815441 1.806811 0.000000 19 C 4.954175 3.969879 4.869787 0.000000 20 H 5.124185 4.227887 5.389760 1.096312 0.000000 21 C 5.032052 4.482683 4.902922 1.473049 2.179145 22 H 5.989337 5.539380 5.952758 2.186568 2.611352 21 22 21 C 0.000000 22 H 1.094188 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3270032 0.6026959 0.4944699 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7766563626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000127 0.000093 0.000005 Rot= 1.000000 -0.000043 -0.000006 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220946268243 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=8.92D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.49D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.91D-06 Max=2.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.71D-07 Max=5.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.08D-07 Max=9.68D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.88D-08 Max=1.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.32D-08 NDo= 69 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 0.000050755 -0.000343515 0.000046164 2 6 -0.000004564 0.000057144 -0.000013739 3 1 0.000001902 -0.000056758 -0.000006830 4 1 0.000004556 0.000017187 -0.000007662 5 6 -0.000284443 0.000005420 0.000033485 6 6 0.000194937 -0.000040885 -0.000040295 7 8 -0.000866766 -0.000053390 0.000069943 8 8 0.000227998 0.000396758 -0.000306271 9 8 0.000475037 -0.000168387 0.000047520 10 8 -0.000168440 0.000026391 0.000021033 11 6 0.000589368 0.000294350 -0.000159384 12 1 0.000022135 0.000044225 -0.000019275 13 1 0.000077432 0.000030139 -0.000023887 14 1 0.000051848 0.000025513 -0.000012912 15 6 -0.000489812 -0.000071609 0.000128223 16 1 -0.000040650 0.000000555 0.000007247 17 1 -0.000047640 -0.000026668 0.000025758 18 1 -0.000059261 0.000006010 0.000002489 19 6 0.000109944 -0.000104294 0.000110058 20 1 0.000014928 0.000013224 0.000017474 21 6 0.000121196 -0.000049542 0.000072774 22 1 0.000019541 -0.000001868 0.000008086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866766 RMS 0.000190830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 41 Maximum DWI gradient std dev = 0.009294616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 17.50911 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676497 1.098919 0.378051 2 6 0 -2.389819 1.151509 -0.031867 3 1 0 0.303203 1.125730 1.411398 4 1 0 -3.440484 1.433794 0.053040 5 6 0 -2.066100 -0.206300 0.480915 6 6 0 2.029187 0.514807 0.264723 7 8 0 -1.845042 -0.547910 1.618290 8 8 0 3.039743 0.779026 0.867517 9 8 0 1.976507 -0.502774 -0.671028 10 8 0 -2.034361 -1.084570 -0.576522 11 6 0 3.177536 -1.297184 -0.850761 12 1 0 4.068815 -0.659726 -0.842471 13 1 0 3.222992 -2.036524 -0.045346 14 1 0 3.019138 -1.765363 -1.827562 15 6 0 -1.575925 -2.436023 -0.296261 16 1 0 -2.011803 -3.018364 -1.114170 17 1 0 -0.481271 -2.427897 -0.337349 18 1 0 -1.931362 -2.774986 0.683077 19 6 0 -0.043681 1.509174 -0.670197 20 1 0 0.348454 1.501552 -1.693993 21 6 0 -1.443336 1.948537 -0.537757 22 1 0 -1.664965 2.957597 -0.898522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.094042 0.000000 3 H 1.099033 3.055495 0.000000 4 H 4.143345 1.091233 3.994401 0.000000 5 C 3.039081 1.487072 2.872925 2.182182 0.000000 6 C 1.477768 4.474480 2.160349 5.550373 4.163905 7 O 3.257054 2.430602 2.731086 2.987071 1.207968 8 O 2.434510 5.516138 2.811522 6.563950 5.214399 9 O 2.314306 4.712748 3.128653 5.798135 4.213970 10 O 3.609375 2.328744 3.781727 2.952234 1.374969 11 C 3.675117 6.136948 4.387444 7.216182 5.518977 12 H 4.011275 6.756597 4.737891 7.846932 6.292386 13 H 4.061392 6.455028 4.543910 7.513635 5.621492 14 H 4.307761 6.402303 5.121091 7.449697 5.798222 15 C 4.245459 3.688186 4.374164 4.309766 2.411626 16 H 5.138648 4.324594 5.376919 4.819255 3.233412 17 H 3.780298 4.067926 4.037546 4.880779 2.848989 18 H 4.679863 4.017299 4.554045 4.515332 2.580150 19 C 1.336334 2.457592 2.144853 3.473763 2.891036 20 H 2.136140 3.222318 3.128377 4.172860 3.671110 21 C 2.460539 1.336790 2.743468 2.145367 2.463503 22 H 3.250657 2.130366 3.544736 2.525849 3.474766 6 7 8 9 10 6 C 0.000000 7 O 4.239240 0.000000 8 O 1.205984 5.117181 0.000000 9 O 1.383429 4.455026 2.267290 0.000000 10 O 4.447260 2.267388 5.595067 4.053947 0.000000 11 C 2.417917 5.646585 2.698540 1.451158 5.223436 12 H 2.601055 6.406368 2.460296 2.105179 6.123723 13 H 2.833832 5.537927 2.965505 2.073063 5.369184 14 H 3.249128 6.084105 3.706453 2.004689 5.250375 15 C 4.692433 2.702388 5.744155 4.061733 1.454351 16 H 5.542043 3.687451 6.623094 4.736157 2.007270 17 H 3.914638 3.036240 4.912596 3.139763 2.067323 18 H 5.165627 2.417012 6.113666 4.718897 2.110617 19 C 2.481858 3.565623 3.522099 2.851157 3.270947 20 H 2.763168 4.470228 3.785026 2.777471 3.689794 21 C 3.841611 3.322974 4.841544 4.209753 3.090396 22 H 4.578987 4.319184 5.477166 5.028543 4.071763 11 12 13 14 15 11 C 0.000000 12 H 1.095810 0.000000 13 H 1.094251 1.801776 0.000000 14 H 1.094724 1.815119 1.814216 0.000000 15 C 4.919331 5.942783 4.822050 4.889711 0.000000 16 H 5.473672 6.527703 5.432263 5.233479 1.094571 17 H 3.863802 4.907632 3.736309 3.861676 1.095455 18 H 5.535106 6.542457 5.257690 5.641817 1.095597 19 C 4.276036 4.652572 4.861437 4.630652 4.248786 20 H 4.067883 4.386035 4.847576 4.221745 4.600151 21 C 5.655540 6.105710 6.156119 5.947295 4.393207 22 H 6.446337 6.779705 7.039978 6.716419 5.427872 16 17 18 19 20 16 H 0.000000 17 H 1.815112 0.000000 18 H 1.815434 1.806795 0.000000 19 C 4.956735 3.975274 4.873266 0.000000 20 H 5.131924 4.239044 5.397852 1.096351 0.000000 21 C 5.032446 4.485410 4.903088 1.472962 2.178804 22 H 5.989901 5.542526 5.952725 2.186007 2.608964 21 22 21 C 0.000000 22 H 1.094291 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3283239 0.6003250 0.4929275 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5902340541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000120 0.000092 0.000006 Rot= 1.000000 -0.000041 -0.000006 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221023212340 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=8.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.49D-05 Max=1.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.91D-06 Max=2.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.69D-07 Max=5.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.08D-07 Max=9.63D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.88D-08 Max=1.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.31D-08 NDo= 69 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 0.000055217 -0.000322602 0.000037390 2 6 -0.000001771 0.000054198 -0.000006450 3 1 0.000002714 -0.000052351 -0.000006491 4 1 0.000004848 0.000016699 -0.000006186 5 6 -0.000272515 0.000004086 0.000036292 6 6 0.000189620 -0.000036351 -0.000040953 7 8 -0.000828766 -0.000055434 0.000067219 8 8 0.000214002 0.000375000 -0.000281274 9 8 0.000468385 -0.000149921 0.000035579 10 8 -0.000169582 0.000025005 0.000023871 11 6 0.000570440 0.000286851 -0.000148419 12 1 0.000021356 0.000042329 -0.000018684 13 1 0.000074423 0.000030384 -0.000021862 14 1 0.000050211 0.000023837 -0.000011560 15 6 -0.000485876 -0.000070540 0.000119875 16 1 -0.000040044 0.000001084 0.000006296 17 1 -0.000047876 -0.000026233 0.000025060 18 1 -0.000058705 0.000005691 0.000001299 19 6 0.000104180 -0.000108135 0.000097581 20 1 0.000013713 0.000010588 0.000015407 21 6 0.000117120 -0.000051959 0.000068395 22 1 0.000018906 -0.000002224 0.000007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828766 RMS 0.000183526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 37 Maximum DWI gradient std dev = 0.009295427 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 17.68597 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677527 1.093092 0.378698 2 6 0 -2.389880 1.152515 -0.031960 3 1 0 0.303235 1.114673 1.411738 4 1 0 -3.439949 1.437618 0.051856 5 6 0 -2.071121 -0.206166 0.481298 6 6 0 2.032394 0.514107 0.263766 7 8 0 -1.856292 -0.548797 1.619573 8 8 0 3.042977 0.784207 0.863960 9 8 0 1.982777 -0.504679 -0.670658 10 8 0 -2.036796 -1.084127 -0.576289 11 6 0 3.188045 -1.292014 -0.853526 12 1 0 4.075655 -0.649436 -0.846810 13 1 0 3.239488 -2.031561 -0.048671 14 1 0 3.030176 -1.760529 -1.830256 15 6 0 -1.584958 -2.437405 -0.294109 16 1 0 -2.020807 -3.018289 -1.113074 17 1 0 -0.490188 -2.433899 -0.331947 18 1 0 -1.944714 -2.774526 0.684303 19 6 0 -0.041863 1.507160 -0.668561 20 1 0 0.351582 1.503683 -1.691918 21 6 0 -1.441131 1.947599 -0.536545 22 1 0 -1.660839 2.957315 -0.896961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.095345 0.000000 3 H 1.098968 3.055906 0.000000 4 H 4.144772 1.091308 3.995622 0.000000 5 C 3.041984 1.486962 2.871915 2.181774 0.000000 6 C 1.477869 4.477894 2.160673 5.553766 4.171924 7 O 3.264323 2.430378 2.733840 2.985222 1.207980 8 O 2.434387 5.518538 2.813442 6.566185 5.223147 9 O 2.314670 4.719572 3.127224 5.805214 4.224950 10 O 3.608300 2.328847 3.776600 2.953405 1.374949 11 C 3.675569 6.145237 4.386991 7.225020 5.533502 12 H 4.010679 6.761224 4.737538 7.851605 6.304222 13 H 4.063218 6.467488 4.544575 7.527296 5.640523 14 H 4.307853 6.410672 5.119914 7.458755 5.812277 15 C 4.246871 3.688380 4.369490 4.310046 2.411647 16 H 5.139051 4.324423 5.371891 4.819351 3.233047 17 H 3.782623 4.069543 4.032656 4.882319 2.850177 18 H 4.682735 4.016572 4.550637 4.514186 2.579469 19 C 1.336311 2.458499 2.144943 3.474309 2.894054 20 H 2.135949 3.224034 3.128314 4.173825 3.676403 21 C 2.461008 1.336746 2.744518 2.145127 2.464060 22 H 3.251244 2.130031 3.547253 2.524869 3.474988 6 7 8 9 10 6 C 0.000000 7 O 4.253217 0.000000 8 O 1.206012 5.133291 0.000000 9 O 1.383305 4.470520 2.267223 0.000000 10 O 4.451781 2.267370 5.600811 4.062221 0.000000 11 C 2.417838 5.666914 2.698425 1.451209 5.236319 12 H 2.600409 6.425041 2.459368 2.105260 6.133856 13 H 2.834628 5.563146 2.966490 2.073055 5.386574 14 H 3.248764 6.103047 3.706029 2.004713 5.263475 15 C 4.701902 2.702340 5.756534 4.075041 1.454354 16 H 5.549950 3.686844 6.633969 4.747911 2.007331 17 H 3.925434 3.037808 4.926424 3.154707 2.067265 18 H 5.177773 2.415868 6.129756 4.734270 2.110691 19 C 2.481518 3.571367 3.519591 2.854237 3.271550 20 H 2.762082 4.478097 3.780710 2.781598 3.694014 21 C 3.841975 3.324634 4.839640 4.213644 3.089944 22 H 4.577829 4.320181 5.472579 5.031158 4.071539 11 12 13 14 15 11 C 0.000000 12 H 1.095812 0.000000 13 H 1.094243 1.801797 0.000000 14 H 1.094729 1.815136 1.814199 0.000000 15 C 4.940285 5.961950 4.847703 4.910944 0.000000 16 H 5.493589 6.545930 5.456856 5.254402 1.094575 17 H 3.886559 4.929129 3.761994 3.884755 1.095429 18 H 5.559493 6.565451 5.288212 5.665750 1.095611 19 C 4.278071 4.651519 4.865601 4.633007 4.252170 20 H 4.069932 4.383931 4.851620 4.224818 4.608279 21 C 5.659048 6.105389 6.162785 5.951176 4.394055 22 H 6.447507 6.776321 7.044266 6.718238 5.428830 16 17 18 19 20 16 H 0.000000 17 H 1.815066 0.000000 18 H 1.815427 1.806775 0.000000 19 C 4.959183 3.980734 4.876875 0.000000 20 H 5.139214 4.250017 5.405781 1.096390 0.000000 21 C 5.032738 4.488170 4.903318 1.472876 2.178478 22 H 5.990336 5.545705 5.952728 2.185452 2.606691 21 22 21 C 0.000000 22 H 1.094394 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296524 0.5979409 0.4913816 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4021778956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000114 0.000092 0.000006 Rot= 1.000000 -0.000039 -0.000006 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221097290319 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=8.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.49D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.90D-06 Max=2.16D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.68D-07 Max=5.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.08D-07 Max=9.59D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-08 Max=1.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.31D-08 NDo= 69 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 0.000059311 -0.000302410 0.000029675 2 6 0.000000807 0.000051214 -0.000000138 3 1 0.000003451 -0.000048142 -0.000006085 4 1 0.000005120 0.000016190 -0.000004875 5 6 -0.000260955 0.000002810 0.000038596 6 6 0.000184390 -0.000032026 -0.000041195 7 8 -0.000791446 -0.000056840 0.000064499 8 8 0.000201269 0.000353794 -0.000257226 9 8 0.000460784 -0.000132071 0.000024482 10 8 -0.000170861 0.000023167 0.000026458 11 6 0.000551492 0.000279514 -0.000138376 12 1 0.000020563 0.000040491 -0.000018155 13 1 0.000071468 0.000030573 -0.000020006 14 1 0.000048569 0.000022270 -0.000010298 15 6 -0.000481319 -0.000069488 0.000112104 16 1 -0.000039377 0.000001551 0.000005448 17 1 -0.000048057 -0.000025756 0.000024369 18 1 -0.000058052 0.000005414 0.000000182 19 6 0.000098762 -0.000111557 0.000085949 20 1 0.000012581 0.000008105 0.000013448 21 6 0.000113204 -0.000054236 0.000064006 22 1 0.000018296 -0.000002566 0.000007139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791446 RMS 0.000176453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 37 Maximum DWI gradient std dev = 0.009328627 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 17.86284 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678664 1.087427 0.379225 2 6 0 -2.389894 1.153503 -0.031946 3 1 0 0.303494 1.104123 1.411968 4 1 0 -3.439334 1.441476 0.050909 5 6 0 -2.076114 -0.206054 0.481743 6 6 0 2.035645 0.513467 0.262789 7 8 0 -1.867445 -0.549733 1.620858 8 8 0 3.046138 0.789281 0.860591 9 8 0 1.989185 -0.506407 -0.670427 10 8 0 -2.039345 -1.083689 -0.576010 11 6 0 3.198589 -1.286780 -0.856210 12 1 0 4.082536 -0.639156 -0.851186 13 1 0 3.255959 -2.026318 -0.051755 14 1 0 3.041240 -1.755844 -1.832766 15 6 0 -1.594249 -2.438823 -0.292019 16 1 0 -2.030025 -3.018132 -1.112145 17 1 0 -0.499391 -2.440032 -0.326485 18 1 0 -1.958447 -2.774146 0.685382 19 6 0 -0.040063 1.504999 -0.667068 20 1 0 0.354544 1.505337 -1.690025 21 6 0 -1.438914 1.946580 -0.535370 22 1 0 -1.656694 2.956945 -0.895449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.096688 0.000000 3 H 1.098903 3.056414 0.000000 4 H 4.146209 1.091383 3.996880 0.000000 5 C 3.045062 1.486852 2.871309 2.181363 0.000000 6 C 1.477967 4.481285 2.160980 5.557112 4.179978 7 O 3.271790 2.430170 2.737125 2.983368 1.207990 8 O 2.434243 5.520844 2.815179 6.568279 5.231795 9 O 2.315069 4.726446 3.125976 5.812348 4.236078 10 O 3.607463 2.328932 3.771933 2.954566 1.374932 11 C 3.676029 6.153498 4.386642 7.233828 5.548025 12 H 4.010156 6.765880 4.737304 7.856293 6.316110 13 H 4.064924 6.479762 4.545239 7.540762 5.659415 14 H 4.308000 6.419071 5.118883 7.467859 5.826329 15 C 4.248663 3.688563 4.365486 4.310297 2.411671 16 H 5.139727 4.324220 5.367443 4.819435 3.232705 17 H 3.785341 4.071149 4.028384 4.883830 2.851306 18 H 4.686132 4.015860 4.548107 4.512987 2.578839 19 C 1.336287 2.459397 2.145023 3.474848 2.897062 20 H 2.135767 3.225671 3.128249 4.174739 3.681512 21 C 2.461455 1.336701 2.745514 2.144886 2.464625 22 H 3.251736 2.129700 3.549571 2.523895 3.475217 6 7 8 9 10 6 C 0.000000 7 O 4.267184 0.000000 8 O 1.206041 5.149200 0.000000 9 O 1.383183 4.486140 2.267151 0.000000 10 O 4.456460 2.267353 5.606601 4.070776 0.000000 11 C 2.417745 5.687162 2.698273 1.451260 5.249353 12 H 2.599855 6.443700 2.458605 2.105330 6.144164 13 H 2.835245 5.588131 2.967153 2.073065 5.404039 14 H 3.248438 6.121879 3.705652 2.004730 5.276700 15 C 4.711684 2.702294 5.769086 4.088817 1.454355 16 H 5.558085 3.686289 6.644961 4.760033 2.007385 17 H 3.936599 3.039235 4.940484 3.170206 2.067217 18 H 5.190352 2.414831 6.146102 4.750226 2.110757 19 C 2.481197 3.577129 3.517191 2.857204 3.272113 20 H 2.761049 4.485810 3.776646 2.785453 3.697944 21 C 3.842321 3.326339 4.837741 4.217493 3.089450 22 H 4.576622 4.321227 5.468004 5.033674 4.071264 11 12 13 14 15 11 C 0.000000 12 H 1.095812 0.000000 13 H 1.094237 1.801814 0.000000 14 H 1.094733 1.815155 1.814183 0.000000 15 C 4.961534 5.981418 4.873645 4.932355 0.000000 16 H 5.513754 6.564375 5.481765 5.275451 1.094580 17 H 3.909687 4.951012 3.788046 3.908076 1.095402 18 H 5.584244 6.588831 5.319084 5.689892 1.095625 19 C 4.280032 4.650497 4.869555 4.635340 4.255571 20 H 4.071825 4.381829 4.855381 4.227767 4.616126 21 C 5.662507 6.105094 6.169249 5.955078 4.394895 22 H 6.448606 6.772936 7.048325 6.720083 5.429764 16 17 18 19 20 16 H 0.000000 17 H 1.815021 0.000000 18 H 1.815421 1.806752 0.000000 19 C 4.961527 3.986257 4.880614 0.000000 20 H 5.146055 4.260796 5.413544 1.096429 0.000000 21 C 5.032936 4.490958 4.903611 1.472794 2.178168 22 H 5.990649 5.548912 5.952771 2.184903 2.604533 21 22 21 C 0.000000 22 H 1.094496 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3309891 0.5955449 0.4898331 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2126115310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000107 0.000092 0.000006 Rot= 1.000000 -0.000037 -0.000006 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221168597957 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.49D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.90D-06 Max=2.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.67D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.08D-07 Max=9.55D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-08 Max=1.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.31D-08 NDo= 69 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 0.000063037 -0.000282937 0.000022954 2 6 0.000003187 0.000048207 0.000005239 3 1 0.000004117 -0.000044126 -0.000005624 4 1 0.000005371 0.000015661 -0.000003725 5 6 -0.000249740 0.000001595 0.000040414 6 6 0.000179231 -0.000027917 -0.000041049 7 8 -0.000754838 -0.000057644 0.000061791 8 8 0.000189691 0.000333142 -0.000234118 9 8 0.000452311 -0.000114873 0.000014208 10 8 -0.000172215 0.000020926 0.000028789 11 6 0.000532552 0.000272346 -0.000129230 12 1 0.000019757 0.000038712 -0.000017683 13 1 0.000068569 0.000030709 -0.000018319 14 1 0.000046926 0.000020811 -0.000009123 15 6 -0.000476164 -0.000068455 0.000104913 16 1 -0.000038654 0.000001957 0.000004699 17 1 -0.000048182 -0.000025241 0.000023689 18 1 -0.000057308 0.000005177 -0.000000864 19 6 0.000093681 -0.000114567 0.000075149 20 1 0.000011528 0.000005773 0.000011609 21 6 0.000109434 -0.000056363 0.000059625 22 1 0.000017710 -0.000002893 0.000006656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754838 RMS 0.000169602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 39 Maximum DWI gradient std dev = 0.009400217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 18.03970 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679907 1.081930 0.379641 2 6 0 -2.389861 1.154472 -0.031832 3 1 0 0.303981 1.094093 1.412103 4 1 0 -3.438641 1.445360 0.050183 5 6 0 -2.081075 -0.205964 0.482245 6 6 0 2.038940 0.512890 0.261798 7 8 0 -1.878491 -0.550712 1.622143 8 8 0 3.049232 0.794240 0.857418 9 8 0 1.995718 -0.507954 -0.670334 10 8 0 -2.042015 -1.083265 -0.575687 11 6 0 3.209159 -1.281481 -0.858822 12 1 0 4.089450 -0.628888 -0.855611 13 1 0 3.272397 -2.020795 -0.054609 14 1 0 3.052314 -1.751301 -1.835100 15 6 0 -1.603797 -2.440277 -0.289986 16 1 0 -2.039449 -3.017899 -1.111374 17 1 0 -0.508877 -2.446291 -0.320963 18 1 0 -1.972555 -2.773843 0.686319 19 6 0 -0.038280 1.502691 -0.665716 20 1 0 0.357344 1.506509 -1.688314 21 6 0 -1.436685 1.945479 -0.534239 22 1 0 -1.652529 2.956484 -0.893993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.098072 0.000000 3 H 1.098838 3.057021 0.000000 4 H 4.147658 1.091459 3.998179 0.000000 5 C 3.048315 1.486745 2.871110 2.180948 0.000000 6 C 1.478061 4.484655 2.161269 5.560412 4.188064 7 O 3.279441 2.429977 2.740927 2.981515 1.207998 8 O 2.434078 5.523067 2.816735 6.570243 5.240345 9 O 2.315500 4.733355 3.124912 5.819523 4.247339 10 O 3.606880 2.328999 3.767743 2.955710 1.374919 11 C 3.676495 6.161721 4.386401 7.242596 5.562533 12 H 4.009704 6.770558 4.737190 7.860988 6.328042 13 H 4.066507 6.491841 4.545906 7.554022 5.678159 14 H 4.308201 6.427485 5.118000 7.476994 5.840363 15 C 4.250842 3.688734 4.362166 4.310516 2.411699 16 H 5.140684 4.323988 5.363588 4.819506 3.232388 17 H 3.788457 4.072737 4.024745 4.885306 2.852370 18 H 4.690053 4.015164 4.546461 4.511736 2.578260 19 C 1.336265 2.460284 2.145093 3.475379 2.900057 20 H 2.135592 3.227227 3.128181 4.175598 3.686432 21 C 2.461881 1.336655 2.746456 2.144643 2.465194 22 H 3.252131 2.129373 3.551691 2.522927 3.475452 6 7 8 9 10 6 C 0.000000 7 O 4.281127 0.000000 8 O 1.206072 5.164896 0.000000 9 O 1.383062 4.501864 2.267075 0.000000 10 O 4.461310 2.267336 5.612451 4.079611 0.000000 11 C 2.417637 5.707310 2.698087 1.451313 5.262536 12 H 2.599394 6.462329 2.458010 2.105390 6.154647 13 H 2.835681 5.612868 2.967494 2.073093 5.421573 14 H 3.248149 6.140585 3.705326 2.004741 5.290045 15 C 4.721779 2.702250 5.781809 4.103054 1.454353 16 H 5.566447 3.685789 6.656067 4.772517 2.007431 17 H 3.948131 3.040514 4.954772 3.186254 2.067181 18 H 5.203357 2.413903 6.162698 4.766755 2.110815 19 C 2.480893 3.582895 3.514907 2.860046 3.272648 20 H 2.760069 4.493355 3.772842 2.789017 3.701593 21 C 3.842650 3.328084 4.835857 4.221285 3.088920 22 H 4.575364 4.322317 5.463451 5.036076 4.070945 11 12 13 14 15 11 C 0.000000 12 H 1.095811 0.000000 13 H 1.094231 1.801829 0.000000 14 H 1.094737 1.815175 1.814170 0.000000 15 C 4.983064 6.001177 4.899861 4.953931 0.000000 16 H 5.534150 6.583023 5.506966 5.296612 1.094585 17 H 3.933175 4.973271 3.814450 3.931629 1.095374 18 H 5.609346 6.612586 5.350288 5.714232 1.095637 19 C 4.281911 4.649499 4.873293 4.637639 4.258992 20 H 4.073548 4.379718 4.858848 4.230572 4.623691 21 C 5.665906 6.104819 6.175502 5.958988 4.395730 22 H 6.449620 6.769541 7.052147 6.721940 5.430675 16 17 18 19 20 16 H 0.000000 17 H 1.814975 0.000000 18 H 1.815417 1.806726 0.000000 19 C 4.963771 3.991839 4.884482 0.000000 20 H 5.152450 4.271372 5.421137 1.096467 0.000000 21 C 5.033043 4.493769 4.903969 1.472713 2.177872 22 H 5.990844 5.552143 5.952853 2.184360 2.602492 21 22 21 C 0.000000 22 H 1.094598 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3323343 0.5931381 0.4882830 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0216637625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000099 0.000092 0.000006 Rot= 1.000000 -0.000035 -0.000005 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221237226609 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.48D-05 Max=1.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.90D-06 Max=2.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.67D-07 Max=5.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.51D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-08 Max=1.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.30D-08 NDo= 69 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 0.000066395 -0.000264176 0.000017157 2 6 0.000005379 0.000045186 0.000009727 3 1 0.000004716 -0.000040299 -0.000005123 4 1 0.000005602 0.000015113 -0.000002727 5 6 -0.000238863 0.000000446 0.000041766 6 6 0.000174134 -0.000024032 -0.000040539 7 8 -0.000718970 -0.000057886 0.000059106 8 8 0.000179165 0.000313039 -0.000211938 9 8 0.000443042 -0.000098347 0.000004730 10 8 -0.000173581 0.000018329 0.000030864 11 6 0.000513650 0.000265348 -0.000120955 12 1 0.000018938 0.000036988 -0.000017264 13 1 0.000065728 0.000030796 -0.000016797 14 1 0.000045281 0.000019460 -0.000008032 15 6 -0.000470435 -0.000067439 0.000098292 16 1 -0.000037881 0.000002306 0.000004047 17 1 -0.000048250 -0.000024692 0.000023023 18 1 -0.000056477 0.000004980 -0.000001837 19 6 0.000088924 -0.000117173 0.000065169 20 1 0.000010550 0.000003587 0.000009891 21 6 0.000105809 -0.000058331 0.000055268 22 1 0.000017147 -0.000003203 0.000006171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718970 RMS 0.000162966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 41 Maximum DWI gradient std dev = 0.009515158 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 18.21657 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681259 1.076607 0.379956 2 6 0 -2.389781 1.155416 -0.031630 3 1 0 0.304693 1.084592 1.412157 4 1 0 -3.437872 1.449264 0.049658 5 6 0 -2.086004 -0.205898 0.482801 6 6 0 2.042279 0.512375 0.260800 7 8 0 -1.889417 -0.551727 1.623427 8 8 0 3.052267 0.799078 0.854445 9 8 0 2.002368 -0.509312 -0.670379 10 8 0 -2.044811 -1.082859 -0.575319 11 6 0 3.219744 -1.276115 -0.861369 12 1 0 4.096389 -0.618629 -0.860096 13 1 0 3.288791 -2.014996 -0.057243 14 1 0 3.063386 -1.746896 -1.837266 15 6 0 -1.613596 -2.441770 -0.288008 16 1 0 -2.049072 -3.017600 -1.110754 17 1 0 -0.518646 -2.452671 -0.315377 18 1 0 -1.987029 -2.773615 0.687120 19 6 0 -0.036510 1.500236 -0.664501 20 1 0 0.359987 1.507193 -1.686785 21 6 0 -1.434443 1.944294 -0.533154 22 1 0 -1.648343 2.955931 -0.892599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.099500 0.000000 3 H 1.098773 3.057732 0.000000 4 H 4.149122 1.091535 3.999523 0.000000 5 C 3.051744 1.486638 2.871323 2.180532 0.000000 6 C 1.478151 4.488003 2.161540 5.563668 4.196179 7 O 3.287259 2.429798 2.745231 2.979669 1.208004 8 O 2.433894 5.525215 2.818107 6.572088 5.248803 9 O 2.315961 4.740284 3.124033 5.826722 4.258717 10 O 3.606564 2.329051 3.764050 2.956833 1.374910 11 C 3.676968 6.169893 4.386271 7.251311 5.577017 12 H 4.009323 6.775249 4.737199 7.865681 6.340009 13 H 4.067970 6.503718 4.546583 7.567068 5.696745 14 H 4.308454 6.435897 5.117270 7.486139 5.854367 15 C 4.253412 3.688894 4.359543 4.310701 2.411730 16 H 5.141931 4.323731 5.360341 4.819563 3.232097 17 H 3.791974 4.074304 4.021752 4.886740 2.853365 18 H 4.694499 4.014486 4.545704 4.510433 2.577735 19 C 1.336242 2.461161 2.145154 3.475901 2.903036 20 H 2.135425 3.228701 3.128112 4.176401 3.691159 21 C 2.462285 1.336609 2.747347 2.144400 2.465769 22 H 3.252430 2.129050 3.553612 2.521966 3.475692 6 7 8 9 10 6 C 0.000000 7 O 4.295032 0.000000 8 O 1.206105 5.180372 0.000000 9 O 1.382944 4.517670 2.266994 0.000000 10 O 4.466337 2.267319 5.618373 4.088722 0.000000 11 C 2.417516 5.727344 2.697868 1.451367 5.275860 12 H 2.599029 6.480914 2.457588 2.105438 6.165302 13 H 2.835939 5.637344 2.967513 2.073139 5.439172 14 H 3.247899 6.159147 3.705053 2.004744 5.303502 15 C 4.732186 2.702207 5.794702 4.117742 1.454349 16 H 5.575037 3.685344 6.667285 4.785353 2.007468 17 H 3.960027 3.041638 4.969283 3.202840 2.067156 18 H 5.216781 2.413086 6.179534 4.783844 2.110864 19 C 2.480607 3.588653 3.512743 2.862751 3.273165 20 H 2.759141 4.500719 3.769303 2.792273 3.704967 21 C 3.842961 3.329859 4.833996 4.225007 3.088362 22 H 4.574056 4.323445 5.458930 5.038351 4.070588 11 12 13 14 15 11 C 0.000000 12 H 1.095809 0.000000 13 H 1.094226 1.801841 0.000000 14 H 1.094741 1.815198 1.814158 0.000000 15 C 5.004864 6.021217 4.926336 4.975662 0.000000 16 H 5.554762 6.601862 5.532438 5.317869 1.094591 17 H 3.957012 4.995896 3.841193 3.955404 1.095346 18 H 5.634785 6.636702 5.381807 5.738760 1.095649 19 C 4.283698 4.648516 4.876807 4.639892 4.262436 20 H 4.075086 4.377584 4.862008 4.233215 4.630974 21 C 5.669234 6.104554 6.181537 5.962890 4.396560 22 H 6.450539 6.766128 7.055723 6.723791 5.431567 16 17 18 19 20 16 H 0.000000 17 H 1.814931 0.000000 18 H 1.815414 1.806697 0.000000 19 C 4.965923 3.997476 4.888477 0.000000 20 H 5.158404 4.281738 5.428557 1.096505 0.000000 21 C 5.033068 4.496600 4.904394 1.472636 2.177590 22 H 5.990931 5.555392 5.952976 2.183823 2.600569 21 22 21 C 0.000000 22 H 1.094699 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3336882 0.5907217 0.4867323 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8294678589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000092 0.000092 0.000006 Rot= 1.000000 -0.000033 -0.000005 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221303263481 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.48D-05 Max=1.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.90D-06 Max=2.13D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.66D-07 Max=5.45D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.47D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-08 Max=1.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.30D-08 NDo= 69 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 0.000069389 -0.000246118 0.000012215 2 6 0.000007393 0.000042165 0.000013374 3 1 0.000005252 -0.000036653 -0.000004593 4 1 0.000005812 0.000014550 -0.000001873 5 6 -0.000228310 -0.000000639 0.000042675 6 6 0.000169093 -0.000020374 -0.000039698 7 8 -0.000683873 -0.000057607 0.000056453 8 8 0.000169593 0.000293476 -0.000190665 9 8 0.000433056 -0.000082508 -0.000003983 10 8 -0.000174905 0.000015429 0.000032685 11 6 0.000494814 0.000258520 -0.000113516 12 1 0.000018108 0.000035319 -0.000016894 13 1 0.000062946 0.000030838 -0.000015437 14 1 0.000043637 0.000018215 -0.000007021 15 6 -0.000464159 -0.000066438 0.000092237 16 1 -0.000037062 0.000002597 0.000003488 17 1 -0.000048263 -0.000024113 0.000022370 18 1 -0.000055565 0.000004822 -0.000002741 19 6 0.000084480 -0.000119389 0.000055988 20 1 0.000009640 0.000001542 0.000008301 21 6 0.000102319 -0.000060137 0.000050948 22 1 0.000016605 -0.000003497 0.000005685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683873 RMS 0.000156537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 44 Maximum DWI gradient std dev = 0.009679152 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 18.39343 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682719 1.071463 0.380181 2 6 0 -2.389655 1.156332 -0.031349 3 1 0 0.305630 1.075630 1.412143 4 1 0 -3.437029 1.453179 0.049316 5 6 0 -2.090898 -0.205855 0.483405 6 6 0 2.045661 0.511924 0.259802 7 8 0 -1.900214 -0.552772 1.624707 8 8 0 3.055250 0.803787 0.851679 9 8 0 2.009123 -0.510476 -0.670561 10 8 0 -2.047738 -1.082480 -0.574908 11 6 0 3.230332 -1.270679 -0.863861 12 1 0 4.103345 -0.608382 -0.864653 13 1 0 3.305131 -2.008924 -0.059671 14 1 0 3.074442 -1.742620 -1.839276 15 6 0 -1.623642 -2.443301 -0.286078 16 1 0 -2.058885 -3.017243 -1.110273 17 1 0 -0.528694 -2.459165 -0.309726 18 1 0 -2.001860 -2.773457 0.687791 19 6 0 -0.034751 1.497635 -0.663419 20 1 0 0.362477 1.507385 -1.685436 21 6 0 -1.432187 1.943024 -0.532120 22 1 0 -1.644133 2.955284 -0.891276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.100974 0.000000 3 H 1.098708 3.058553 0.000000 4 H 4.150602 1.091612 4.000917 0.000000 5 C 3.055347 1.486534 2.871951 2.180114 0.000000 6 C 1.478237 4.491332 2.161796 5.566880 4.204322 7 O 3.295228 2.429632 2.750022 2.977834 1.208007 8 O 2.433694 5.527298 2.819296 6.573825 5.257170 9 O 2.316449 4.747219 3.123344 5.833929 4.270199 10 O 3.606530 2.329087 3.760871 2.957930 1.374904 11 C 3.677445 6.178003 4.386256 7.259958 5.591463 12 H 4.009011 6.779945 4.737334 7.870362 6.352002 13 H 4.069311 6.515385 4.547275 7.579891 5.715165 14 H 4.308758 6.444291 5.116696 7.495276 5.868324 15 C 4.256380 3.689041 4.357628 4.310849 2.411763 16 H 5.143478 4.323450 5.357717 4.819606 3.231832 17 H 3.795896 4.075843 4.019416 4.888125 2.854286 18 H 4.699468 4.013825 4.545840 4.509081 2.577263 19 C 1.336221 2.462026 2.145205 3.476414 2.905997 20 H 2.135265 3.230089 3.128042 4.177146 3.695688 21 C 2.462668 1.336563 2.748188 2.144156 2.466347 22 H 3.252633 2.128733 3.555336 2.521013 3.475937 6 7 8 9 10 6 C 0.000000 7 O 4.308883 0.000000 8 O 1.206139 5.195618 0.000000 9 O 1.382828 4.533537 2.266910 0.000000 10 O 4.471553 2.267302 5.624379 4.098105 0.000000 11 C 2.417383 5.747248 2.697617 1.451422 5.289323 12 H 2.598759 6.499440 2.457340 2.105474 6.176127 13 H 2.836019 5.661547 2.967211 2.073203 5.456828 14 H 3.247690 6.177549 3.704834 2.004740 5.317061 15 C 4.742903 2.702164 5.807762 4.132872 1.454344 16 H 5.583854 3.684957 6.678615 4.798534 2.007498 17 H 3.972284 3.042603 4.984011 3.219955 2.067143 18 H 5.230615 2.412381 6.196603 4.801478 2.110904 19 C 2.480338 3.594389 3.510706 2.865307 3.273674 20 H 2.758261 4.507889 3.766036 2.795206 3.708074 21 C 3.843255 3.331658 4.832168 4.228645 3.087783 22 H 4.572697 4.324604 5.454450 5.040484 4.070199 11 12 13 14 15 11 C 0.000000 12 H 1.095805 0.000000 13 H 1.094222 1.801849 0.000000 14 H 1.094745 1.815221 1.814147 0.000000 15 C 5.026922 6.041528 4.953054 4.997537 0.000000 16 H 5.575574 6.620878 5.558160 5.339209 1.094598 17 H 3.981186 5.018877 3.868263 3.979390 1.095318 18 H 5.660547 6.661168 5.413627 5.763465 1.095660 19 C 4.285383 4.647541 4.880090 4.642088 4.265904 20 H 4.076423 4.375414 4.864849 4.235677 4.637974 21 C 5.672479 6.104290 6.187348 5.966769 4.397390 22 H 6.451350 6.762686 7.059046 6.725619 5.432440 16 17 18 19 20 16 H 0.000000 17 H 1.814886 0.000000 18 H 1.815411 1.806665 0.000000 19 C 4.967989 4.003167 4.892597 0.000000 20 H 5.163920 4.291886 5.435799 1.096542 0.000000 21 C 5.033017 4.499447 4.904885 1.472561 2.177323 22 H 5.990914 5.558656 5.953141 2.183293 2.598766 21 22 21 C 0.000000 22 H 1.094799 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3350512 0.5882971 0.4851822 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6361605385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000085 0.000092 0.000005 Rot= 1.000000 -0.000030 -0.000005 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221366791945 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.48D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.89D-06 Max=2.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.65D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.44D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.29D-08 NDo= 69 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 0.000072022 -0.000228751 0.000008058 2 6 0.000009239 0.000039154 0.000016232 3 1 0.000005730 -0.000033184 -0.000004047 4 1 0.000006002 0.000013975 -0.000001154 5 6 -0.000218072 -0.000001658 0.000043167 6 6 0.000164103 -0.000016943 -0.000038553 7 8 -0.000649575 -0.000056851 0.000053843 8 8 0.000160883 0.000274443 -0.000170278 9 8 0.000422433 -0.000067359 -0.000011971 10 8 -0.000176139 0.000012274 0.000034261 11 6 0.000476076 0.000251861 -0.000106875 12 1 0.000017267 0.000033703 -0.000016566 13 1 0.000060224 0.000030837 -0.000014234 14 1 0.000041996 0.000017071 -0.000006089 15 6 -0.000457362 -0.000065448 0.000086731 16 1 -0.000036202 0.000002833 0.000003016 17 1 -0.000048219 -0.000023507 0.000021734 18 1 -0.000054576 0.000004699 -0.000003576 19 6 0.000080337 -0.000121231 0.000047582 20 1 0.000008793 -0.000000366 0.000006841 21 6 0.000098959 -0.000061777 0.000046676 22 1 0.000016082 -0.000003774 0.000005201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649575 RMS 0.000150308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 45 Maximum DWI gradient std dev = 0.009892240 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 18.57029 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684286 1.066503 0.380324 2 6 0 -2.389484 1.157218 -0.031001 3 1 0 0.306790 1.067217 1.412077 4 1 0 -3.436113 1.457100 0.049137 5 6 0 -2.095754 -0.205837 0.484053 6 6 0 2.049086 0.511538 0.258811 7 8 0 -1.910869 -0.553840 1.625980 8 8 0 3.058186 0.808359 0.849125 9 8 0 2.015973 -0.511439 -0.670877 10 8 0 -2.050802 -1.082134 -0.574453 11 6 0 3.240913 -1.265171 -0.866307 12 1 0 4.110307 -0.598144 -0.869294 13 1 0 3.321407 -2.002581 -0.061906 14 1 0 3.085467 -1.738467 -1.841141 15 6 0 -1.633931 -2.444874 -0.284190 16 1 0 -2.068881 -3.016839 -1.109923 17 1 0 -0.539019 -2.465769 -0.304007 18 1 0 -2.017039 -2.773365 0.688340 19 6 0 -0.033002 1.494887 -0.662467 20 1 0 0.364819 1.507080 -1.684267 21 6 0 -1.429915 1.941667 -0.531142 22 1 0 -1.639898 2.954539 -0.890029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.102496 0.000000 3 H 1.098644 3.059488 0.000000 4 H 4.152100 1.091688 4.002366 0.000000 5 C 3.059123 1.486430 2.872997 2.179695 0.000000 6 C 1.478320 4.494641 2.162035 5.570050 4.212489 7 O 3.303331 2.429480 2.755284 2.976017 1.208009 8 O 2.433477 5.529324 2.820302 6.575466 5.265450 9 O 2.316962 4.754146 3.122845 5.841130 4.281770 10 O 3.606792 2.329108 3.758225 2.958996 1.374901 11 C 3.677925 6.186039 4.386360 7.268526 5.605862 12 H 4.008767 6.784638 4.737597 7.875023 6.364012 13 H 4.070534 6.526833 4.547989 7.592482 5.733410 14 H 4.309110 6.452650 5.116281 7.504385 5.882222 15 C 4.259750 3.689177 4.356432 4.310958 2.411797 16 H 5.145332 4.323148 5.355726 4.819633 3.231596 17 H 3.800227 4.077350 4.017751 4.889454 2.855128 18 H 4.704956 4.013184 4.546872 4.507680 2.576845 19 C 1.336199 2.462879 2.145248 3.476919 2.908937 20 H 2.135113 3.231390 3.127970 4.177831 3.700016 21 C 2.463033 1.336516 2.748983 2.143912 2.466928 22 H 3.252739 2.128420 3.556862 2.520069 3.476187 6 7 8 9 10 6 C 0.000000 7 O 4.322664 0.000000 8 O 1.206174 5.210623 0.000000 9 O 1.382714 4.549443 2.266822 0.000000 10 O 4.476964 2.267285 5.630479 4.107755 0.000000 11 C 2.417238 5.767005 2.697337 1.451477 5.302918 12 H 2.598585 6.517892 2.457269 2.105498 6.187119 13 H 2.835922 5.685466 2.966588 2.073284 5.474537 14 H 3.247523 6.195776 3.704672 2.004728 5.330716 15 C 4.753928 2.702120 5.820986 4.148433 1.454336 16 H 5.592899 3.684629 6.690054 4.812049 2.007520 17 H 3.984897 3.043402 4.998951 3.237589 2.067141 18 H 5.244850 2.411790 6.213896 4.819644 2.110935 19 C 2.480084 3.600090 3.508800 2.867702 3.274187 20 H 2.757428 4.514852 3.763046 2.797800 3.710923 21 C 3.843532 3.333473 4.830380 4.232186 3.087192 22 H 4.571289 4.325788 5.450021 5.042461 4.069786 11 12 13 14 15 11 C 0.000000 12 H 1.095801 0.000000 13 H 1.094218 1.801854 0.000000 14 H 1.094748 1.815247 1.814139 0.000000 15 C 5.049224 6.062097 4.980000 5.019544 0.000000 16 H 5.596571 6.640056 5.584108 5.360617 1.094605 17 H 4.005684 5.042202 3.895644 4.003580 1.095290 18 H 5.686620 6.685969 5.445731 5.788338 1.095671 19 C 4.286957 4.646565 4.883136 4.644212 4.269400 20 H 4.077543 4.373195 4.867359 4.237937 4.644691 21 C 5.675631 6.104019 6.192926 5.970608 4.398221 22 H 6.452041 6.759204 7.062108 6.727406 5.433298 16 17 18 19 20 16 H 0.000000 17 H 1.814843 0.000000 18 H 1.815411 1.806630 0.000000 19 C 4.969979 4.008908 4.896841 0.000000 20 H 5.169005 4.301811 5.442860 1.096580 0.000000 21 C 5.032896 4.502308 4.905444 1.472489 2.177070 22 H 5.990804 5.561932 5.953349 2.182769 2.597083 21 22 21 C 0.000000 22 H 1.094898 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3364233 0.5858655 0.4836335 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4418820165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000077 0.000092 0.000004 Rot= 1.000000 -0.000028 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221427892018 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.48D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.89D-06 Max=2.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.64D-07 Max=5.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.41D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.28D-08 NDo= 69 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 0.000074305 -0.000212058 0.000004614 2 6 0.000010922 0.000036165 0.000018355 3 1 0.000006155 -0.000029885 -0.000003496 4 1 0.000006170 0.000013389 -0.000000561 5 6 -0.000208139 -0.000002609 0.000043271 6 6 0.000159158 -0.000013741 -0.000037137 7 8 -0.000616105 -0.000055662 0.000051284 8 8 0.000152950 0.000255928 -0.000150750 9 8 0.000411251 -0.000052899 -0.000019275 10 8 -0.000177241 0.000008910 0.000035599 11 6 0.000457462 0.000245367 -0.000100990 12 1 0.000016419 0.000032139 -0.000016277 13 1 0.000057563 0.000030796 -0.000013182 14 1 0.000040361 0.000016026 -0.000005233 15 6 -0.000450068 -0.000064465 0.000081759 16 1 -0.000035306 0.000003018 0.000002628 17 1 -0.000048120 -0.000022879 0.000021115 18 1 -0.000053517 0.000004610 -0.000004343 19 6 0.000076478 -0.000122721 0.000039922 20 1 0.000008005 -0.000002145 0.000005512 21 6 0.000095720 -0.000063250 0.000042466 22 1 0.000015578 -0.000004035 0.000004720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616105 RMS 0.000144276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.010157492 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 18.74716 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685962 1.061731 0.380397 2 6 0 -2.389267 1.158069 -0.030596 3 1 0 0.308171 1.059364 1.411971 4 1 0 -3.435126 1.461017 0.049101 5 6 0 -2.100571 -0.205843 0.484739 6 6 0 2.052553 0.511216 0.257833 7 8 0 -1.921373 -0.554922 1.627244 8 8 0 3.061081 0.812785 0.846791 9 8 0 2.022906 -0.512196 -0.671328 10 8 0 -2.054007 -1.081828 -0.573957 11 6 0 3.251477 -1.259589 -0.868719 12 1 0 4.117267 -0.587916 -0.874030 13 1 0 3.337609 -1.995970 -0.063965 14 1 0 3.096447 -1.734427 -1.842872 15 6 0 -1.644457 -2.446487 -0.282340 16 1 0 -2.079051 -3.016396 -1.109690 17 1 0 -0.549619 -2.472476 -0.298216 18 1 0 -2.032557 -2.773334 0.688775 19 6 0 -0.031261 1.491993 -0.661639 20 1 0 0.367018 1.506274 -1.683275 21 6 0 -1.427626 1.940224 -0.530224 22 1 0 -1.635635 2.953695 -0.888866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.104066 0.000000 3 H 1.098579 3.060541 0.000000 4 H 4.153619 1.091765 4.003875 0.000000 5 C 3.063070 1.486329 2.874464 2.179276 0.000000 6 C 1.478398 4.497930 2.162260 5.573178 4.220675 7 O 3.311554 2.429341 2.761001 2.974222 1.208009 8 O 2.433247 5.531304 2.821124 6.577022 5.273646 9 O 2.317497 4.761049 3.122539 5.848307 4.293414 10 O 3.607363 2.329116 3.756128 2.960026 1.374902 11 C 3.678408 6.193990 4.386586 7.277001 5.620200 12 H 4.008588 6.789318 4.737989 7.879654 6.376029 13 H 4.071638 6.538057 4.548731 7.604834 5.751473 14 H 4.309509 6.460955 5.116029 7.513446 5.896044 15 C 4.263528 3.689302 4.355966 4.311026 2.411832 16 H 5.147502 4.322828 5.354383 4.819644 3.231389 17 H 3.804970 4.078822 4.016769 4.890721 2.855888 18 H 4.710963 4.012564 4.548801 4.506230 2.576483 19 C 1.336178 2.463720 2.145284 3.477415 2.911851 20 H 2.134967 3.232600 3.127897 4.178454 3.704137 21 C 2.463378 1.336468 2.749732 2.143668 2.467511 22 H 3.252748 2.128112 3.558191 2.519134 3.476441 6 7 8 9 10 6 C 0.000000 7 O 4.336361 0.000000 8 O 1.206211 5.225379 0.000000 9 O 1.382603 4.565369 2.266731 0.000000 10 O 4.482578 2.267269 5.636684 4.117667 0.000000 11 C 2.417083 5.786602 2.697028 1.451532 5.316638 12 H 2.598509 6.536255 2.457380 2.105510 6.198276 13 H 2.835650 5.709090 2.965646 2.073384 5.492292 14 H 3.247398 6.213812 3.704569 2.004708 5.344456 15 C 4.765258 2.702075 5.834371 4.164414 1.454326 16 H 5.602171 3.684362 6.701597 4.825891 2.007533 17 H 3.997863 3.044030 5.014094 3.255732 2.067152 18 H 5.259478 2.411314 6.231402 4.838327 2.110958 19 C 2.479845 3.605742 3.507030 2.869925 3.274714 20 H 2.756641 4.521593 3.760337 2.800039 3.713519 21 C 3.843793 3.335297 4.828641 4.235616 3.086594 22 H 4.569831 4.326991 5.445654 5.044269 4.069356 11 12 13 14 15 11 C 0.000000 12 H 1.095795 0.000000 13 H 1.094214 1.801856 0.000000 14 H 1.094751 1.815273 1.814132 0.000000 15 C 5.071759 6.082915 5.007159 5.041673 0.000000 16 H 5.617736 6.659385 5.610260 5.382079 1.094612 17 H 4.030496 5.065862 3.923324 4.027962 1.095262 18 H 5.712988 6.711092 5.478102 5.813368 1.095680 19 C 4.288409 4.645580 4.885938 4.646252 4.272927 20 H 4.078431 4.370913 4.869527 4.239976 4.651126 21 C 5.678678 6.103732 6.198265 5.974391 4.399056 22 H 6.452599 6.755673 7.064900 6.729132 5.434145 16 17 18 19 20 16 H 0.000000 17 H 1.814801 0.000000 18 H 1.815411 1.806592 0.000000 19 C 4.971898 4.014697 4.901206 0.000000 20 H 5.173664 4.311504 5.449737 1.096617 0.000000 21 C 5.032714 4.505180 4.906070 1.472419 2.176830 22 H 5.990607 5.565217 5.953601 2.182252 2.595522 21 22 21 C 0.000000 22 H 1.094996 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3378048 0.5834282 0.4820876 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2467756733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000070 0.000092 0.000003 Rot= 1.000000 -0.000025 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221486640870 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.48D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.89D-06 Max=2.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.64D-07 Max=5.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.28D-08 NDo= 69 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 0.000076248 -0.000196024 0.000001814 2 6 0.000012453 0.000033208 0.000019800 3 1 0.000006530 -0.000026747 -0.000002950 4 1 0.000006317 0.000012795 -0.000000086 5 6 -0.000198508 -0.000003494 0.000043015 6 6 0.000154257 -0.000010763 -0.000035478 7 8 -0.000583492 -0.000054084 0.000048789 8 8 0.000145711 0.000237918 -0.000132054 9 8 0.000399586 -0.000039119 -0.000025941 10 8 -0.000178173 0.000005388 0.000036710 11 6 0.000439007 0.000239034 -0.000095818 12 1 0.000015566 0.000030625 -0.000016020 13 1 0.000054962 0.000030714 -0.000012272 14 1 0.000038734 0.000015076 -0.000004448 15 6 -0.000442312 -0.000063487 0.000077300 16 1 -0.000034379 0.000003153 0.000002317 17 1 -0.000047967 -0.000022229 0.000020513 18 1 -0.000052390 0.000004552 -0.000005045 19 6 0.000072892 -0.000123880 0.000032974 20 1 0.000007271 -0.000003801 0.000004316 21 6 0.000092595 -0.000064558 0.000038321 22 1 0.000015092 -0.000004279 0.000004244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583492 RMS 0.000138435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 17 Maximum DWI gradient std dev = 0.010475468 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 18.92402 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687745 1.057155 0.380409 2 6 0 -2.389006 1.158883 -0.030146 3 1 0 0.309772 1.052080 1.411838 4 1 0 -3.434071 1.464925 0.049186 5 6 0 -2.105346 -0.205876 0.485459 6 6 0 2.056062 0.510959 0.256877 7 8 0 -1.931715 -0.556013 1.628497 8 8 0 3.063941 0.817059 0.844682 9 8 0 2.029911 -0.512741 -0.671912 10 8 0 -2.057356 -1.081569 -0.573420 11 6 0 3.262011 -1.253929 -0.871107 12 1 0 4.124217 -0.577697 -0.878872 13 1 0 3.353729 -1.989096 -0.065864 14 1 0 3.107367 -1.730491 -1.844483 15 6 0 -1.655215 -2.448144 -0.280520 16 1 0 -2.089385 -3.015925 -1.109563 17 1 0 -0.560488 -2.479283 -0.292349 18 1 0 -2.048404 -2.773359 0.689105 19 6 0 -0.029524 1.488954 -0.660933 20 1 0 0.369080 1.504961 -1.682457 21 6 0 -1.425320 1.938692 -0.529370 22 1 0 -1.631344 2.952751 -0.887795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.105688 0.000000 3 H 1.098515 3.061719 0.000000 4 H 4.155160 1.091841 4.005449 0.000000 5 C 3.067187 1.486229 2.876356 2.178857 0.000000 6 C 1.478472 4.501201 2.162470 5.576266 4.228879 7 O 3.319880 2.429214 2.767159 2.972455 1.208007 8 O 2.433003 5.533245 2.821764 6.578504 5.281758 9 O 2.318052 4.767915 3.122429 5.855446 4.305116 10 O 3.608256 2.329112 3.754597 2.961016 1.374906 11 C 3.678892 6.201844 4.386939 7.285370 5.634466 12 H 4.008475 6.793977 4.738515 7.884245 6.388044 13 H 4.072625 6.549049 4.549509 7.616937 5.769344 14 H 4.309952 6.469190 5.115943 7.522439 5.909777 15 C 4.267717 3.689414 4.356239 4.311049 2.411868 16 H 5.149995 4.322492 5.353698 4.819637 3.231212 17 H 3.810128 4.080254 4.016482 4.891922 2.856562 18 H 4.717482 4.011964 4.551628 4.504733 2.576176 19 C 1.336158 2.464548 2.145311 3.477900 2.914739 20 H 2.134829 3.233719 3.127823 4.179013 3.708046 21 C 2.463706 1.336420 2.750438 2.143424 2.468093 22 H 3.252660 2.127810 3.559324 2.518211 3.476698 6 7 8 9 10 6 C 0.000000 7 O 4.349958 0.000000 8 O 1.206248 5.239874 0.000000 9 O 1.382496 4.581292 2.266637 0.000000 10 O 4.488401 2.267252 5.643003 4.127835 0.000000 11 C 2.416918 5.806023 2.696693 1.451588 5.330477 12 H 2.598532 6.554517 2.457676 2.105509 6.209592 13 H 2.835203 5.732408 2.964384 2.073502 5.510087 14 H 3.247315 6.231640 3.704525 2.004681 5.358271 15 C 4.776888 2.702028 5.847911 4.180805 1.454316 16 H 5.611667 3.684155 6.713242 4.840049 2.007538 17 H 4.011175 3.044483 5.029433 3.274374 2.067176 18 H 5.274486 2.410953 6.249110 4.857511 2.110971 19 C 2.479620 3.611332 3.505403 2.871964 3.275264 20 H 2.755896 4.528100 3.757915 2.801907 3.715870 21 C 3.844037 3.337122 4.826960 4.238923 3.085999 22 H 4.568324 4.328207 5.441357 5.045893 4.068914 11 12 13 14 15 11 C 0.000000 12 H 1.095787 0.000000 13 H 1.094212 1.801855 0.000000 14 H 1.094754 1.815302 1.814126 0.000000 15 C 5.094512 6.103969 5.034513 5.063911 0.000000 16 H 5.639055 6.678850 5.636593 5.403581 1.094620 17 H 4.055608 5.089843 3.951287 4.052527 1.095234 18 H 5.739637 6.736522 5.510724 5.838546 1.095689 19 C 4.289730 4.644578 4.888490 4.648193 4.276486 20 H 4.079070 4.368555 4.871338 4.241771 4.657277 21 C 5.681609 6.103419 6.203359 5.978100 4.399899 22 H 6.453011 6.752083 7.067416 6.730780 5.434981 16 17 18 19 20 16 H 0.000000 17 H 1.814759 0.000000 18 H 1.815413 1.806550 0.000000 19 C 4.973755 4.020532 4.905690 0.000000 20 H 5.177902 4.320960 5.456423 1.096655 0.000000 21 C 5.032478 4.508061 4.906765 1.472352 2.176603 22 H 5.990332 5.568508 5.953897 2.181742 2.594086 21 22 21 C 0.000000 22 H 1.095094 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3391957 0.5809866 0.4805456 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0509887618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000062 0.000092 0.000001 Rot= 1.000000 -0.000023 -0.000005 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221543113390 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.48D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.89D-06 Max=2.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.63D-07 Max=5.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.27D-08 NDo= 69 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 0.000077857 -0.000180626 -0.000000412 2 6 0.000013837 0.000030292 0.000020623 3 1 0.000006861 -0.000023764 -0.000002421 4 1 0.000006442 0.000012197 0.000000281 5 6 -0.000189172 -0.000004310 0.000042432 6 6 0.000149400 -0.000008006 -0.000033610 7 8 -0.000551764 -0.000052163 0.000046367 8 8 0.000139091 0.000220395 -0.000114162 9 8 0.000387519 -0.000026004 -0.000032012 10 8 -0.000178906 0.000001751 0.000037610 11 6 0.000420740 0.000232858 -0.000091313 12 1 0.000014711 0.000029159 -0.000015791 13 1 0.000052423 0.000030593 -0.000011497 14 1 0.000037119 0.000014217 -0.000003734 15 6 -0.000434119 -0.000062507 0.000073332 16 1 -0.000033426 0.000003241 0.000002078 17 1 -0.000047759 -0.000021561 0.000019928 18 1 -0.000051202 0.000004523 -0.000005684 19 6 0.000069564 -0.000124733 0.000026705 20 1 0.000006584 -0.000005340 0.000003252 21 6 0.000089580 -0.000065703 0.000034252 22 1 0.000014622 -0.000004508 0.000003773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551764 RMS 0.000132783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 17 Maximum DWI gradient std dev = 0.010845545 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 19.10089 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689636 1.052778 0.380371 2 6 0 -2.388700 1.159655 -0.029663 3 1 0 0.311590 1.045378 1.411691 4 1 0 -3.432950 1.468815 0.049372 5 6 0 -2.110076 -0.205934 0.486207 6 6 0 2.059611 0.510767 0.255949 7 8 0 -1.941885 -0.557105 1.629737 8 8 0 3.066772 0.821169 0.842807 9 8 0 2.036979 -0.513068 -0.672629 10 8 0 -2.060852 -1.081363 -0.572843 11 6 0 3.272505 -1.248188 -0.873483 12 1 0 4.131148 -0.567486 -0.883833 13 1 0 3.369754 -1.981962 -0.067621 14 1 0 3.118214 -1.726648 -1.845986 15 6 0 -1.666199 -2.449844 -0.278723 16 1 0 -2.099876 -3.015436 -1.109530 17 1 0 -0.571623 -2.486182 -0.286402 18 1 0 -2.064568 -2.773435 0.689337 19 6 0 -0.027789 1.485770 -0.660343 20 1 0 0.371008 1.503136 -1.681809 21 6 0 -1.422994 1.937071 -0.528585 22 1 0 -1.627022 2.951705 -0.886822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.107363 0.000000 3 H 1.098451 3.063026 0.000000 4 H 4.156725 1.091918 4.007093 0.000000 5 C 3.071473 1.486131 2.878675 2.178440 0.000000 6 C 1.478543 4.504453 2.162666 5.579315 4.237095 7 O 3.328294 2.429099 2.773742 2.970721 1.208003 8 O 2.432749 5.535156 2.822220 6.579922 5.289789 9 O 2.318624 4.774730 3.122517 5.862531 4.316863 10 O 3.609482 2.329097 3.753649 2.961961 1.374913 11 C 3.679376 6.209588 4.387423 7.293620 5.648649 12 H 4.008425 6.798605 4.739175 7.888787 6.400047 13 H 4.073497 6.559801 4.550331 7.628783 5.787015 14 H 4.310436 6.477335 5.116026 7.531341 5.923404 15 C 4.272321 3.689515 4.357261 4.311026 2.411904 16 H 5.152820 4.322143 5.353684 4.819611 3.231066 17 H 3.815704 4.081643 4.016902 4.893049 2.857148 18 H 4.724511 4.011386 4.555354 4.503189 2.575926 19 C 1.336138 2.465361 2.145332 3.478376 2.917594 20 H 2.134698 3.234742 3.127750 4.179505 3.711737 21 C 2.464017 1.336371 2.751104 2.143180 2.468675 22 H 3.252476 2.127514 3.560261 2.517300 3.476957 6 7 8 9 10 6 C 0.000000 7 O 4.363440 0.000000 8 O 1.206286 5.254098 0.000000 9 O 1.382392 4.597194 2.266541 0.000000 10 O 4.494440 2.267236 5.649445 4.138253 0.000000 11 C 2.416744 5.825253 2.696334 1.451643 5.344428 12 H 2.598653 6.572661 2.458159 2.105495 6.221065 13 H 2.834585 5.755411 2.962806 2.073638 5.527912 14 H 3.247275 6.249246 3.704541 2.004647 5.372151 15 C 4.788815 2.701978 5.861602 4.197593 1.454303 16 H 5.621386 3.684011 6.724984 4.854513 2.007535 17 H 4.024828 3.044756 5.044958 3.293502 2.067212 18 H 5.289863 2.410709 6.267007 4.877181 2.110976 19 C 2.479407 3.616845 3.503921 2.873808 3.275847 20 H 2.755192 4.534358 3.755784 2.803388 3.717981 21 C 3.844265 3.338940 4.825345 4.242092 3.085412 22 H 4.566767 4.329429 5.437141 5.047319 4.068467 11 12 13 14 15 11 C 0.000000 12 H 1.095778 0.000000 13 H 1.094210 1.801850 0.000000 14 H 1.094756 1.815332 1.814122 0.000000 15 C 5.117471 6.125248 5.062045 5.086249 0.000000 16 H 5.660509 6.698437 5.663082 5.425109 1.094628 17 H 4.081007 5.114135 3.979518 4.077265 1.095205 18 H 5.766553 6.762245 5.543579 5.863859 1.095696 19 C 4.290909 4.643551 4.890786 4.650023 4.280079 20 H 4.079444 4.366107 4.872781 4.243300 4.663144 21 C 5.684412 6.103073 6.208200 5.981718 4.400751 22 H 6.453266 6.748424 7.069648 6.732327 5.435812 16 17 18 19 20 16 H 0.000000 17 H 1.814719 0.000000 18 H 1.815416 1.806506 0.000000 19 C 4.975557 4.026411 4.910288 0.000000 20 H 5.181724 4.330170 5.462913 1.096693 0.000000 21 C 5.032196 4.510948 4.907527 1.472287 2.176389 22 H 5.989988 5.571802 5.954238 2.181238 2.592774 21 22 21 C 0.000000 22 H 1.095190 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3405960 0.5785420 0.4790086 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8546730449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000055 0.000092 -0.000001 Rot= 1.000000 -0.000020 -0.000005 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221597382826 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.48D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.89D-06 Max=2.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.63D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.85D-08 Max=1.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.26D-08 NDo= 69 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 0.000079147 -0.000165852 -0.000002132 2 6 0.000015079 0.000027428 0.000020882 3 1 0.000007151 -0.000020928 -0.000001916 4 1 0.000006545 0.000011597 0.000000551 5 6 -0.000180127 -0.000005062 0.000041552 6 6 0.000144590 -0.000005466 -0.000031557 7 8 -0.000520950 -0.000049943 0.000044026 8 8 0.000133019 0.000203346 -0.000097046 9 8 0.000375121 -0.000013535 -0.000037536 10 8 -0.000179415 -0.000001953 0.000038315 11 6 0.000402692 0.000226834 -0.000087429 12 1 0.000013858 0.000027741 -0.000015584 13 1 0.000049944 0.000030432 -0.000010846 14 1 0.000035519 0.000013443 -0.000003087 15 6 -0.000425522 -0.000061522 0.000069829 16 1 -0.000032452 0.000003285 0.000001905 17 1 -0.000047499 -0.000020878 0.000019361 18 1 -0.000049957 0.000004519 -0.000006260 19 6 0.000066482 -0.000125305 0.000021079 20 1 0.000005941 -0.000006772 0.000002321 21 6 0.000086666 -0.000066692 0.000030262 22 1 0.000014167 -0.000004720 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520950 RMS 0.000127320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.011266119 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 19.27775 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691634 1.048607 0.380292 2 6 0 -2.388351 1.160383 -0.029158 3 1 0 0.313625 1.039268 1.411542 4 1 0 -3.431765 1.472680 0.049636 5 6 0 -2.114760 -0.206018 0.486979 6 6 0 2.063199 0.510640 0.255058 7 8 0 -1.951873 -0.558191 1.630963 8 8 0 3.069578 0.825107 0.841173 9 8 0 2.044098 -0.513171 -0.673479 10 8 0 -2.064498 -1.081216 -0.572227 11 6 0 3.282947 -1.242364 -0.875857 12 1 0 4.138049 -0.557283 -0.888923 13 1 0 3.385675 -1.974572 -0.069253 14 1 0 3.128970 -1.722887 -1.847395 15 6 0 -1.677401 -2.451589 -0.276943 16 1 0 -2.110514 -3.014940 -1.109576 17 1 0 -0.583019 -2.493168 -0.280371 18 1 0 -2.081037 -2.773556 0.689484 19 6 0 -0.026056 1.482441 -0.659863 20 1 0 0.372807 1.500794 -1.681328 21 6 0 -1.420649 1.935361 -0.527874 22 1 0 -1.622667 2.950553 -0.885955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.109092 0.000000 3 H 1.098387 3.064468 0.000000 4 H 4.158316 1.091994 4.008813 0.000000 5 C 3.075925 1.486035 2.881426 2.178026 0.000000 6 C 1.478609 4.507688 2.162849 5.582325 4.245319 7 O 3.336781 2.428994 2.780738 2.969025 1.207997 8 O 2.432485 5.537046 2.822492 6.581287 5.297739 9 O 2.319211 4.781479 3.122806 5.869546 4.328638 10 O 3.611053 2.329071 3.753301 2.962856 1.374924 11 C 3.679859 6.217211 4.388042 7.301737 5.662736 12 H 4.008437 6.803196 4.739972 7.893271 6.412030 13 H 4.074255 6.570306 4.551206 7.640364 5.804478 14 H 4.310960 6.485373 5.116282 7.540134 5.936910 15 C 4.277343 3.689606 4.359043 4.310955 2.411939 16 H 5.155982 4.321784 5.354353 4.819565 3.230951 17 H 3.821700 4.082985 4.018041 4.894099 2.857641 18 H 4.732044 4.010831 4.559979 4.501599 2.575732 19 C 1.336119 2.466161 2.145345 3.478841 2.920415 20 H 2.134573 3.235666 3.127675 4.179927 3.715205 21 C 2.464313 1.336322 2.751731 2.142937 2.469255 22 H 3.252195 2.127224 3.561002 2.516402 3.477218 6 7 8 9 10 6 C 0.000000 7 O 4.376793 0.000000 8 O 1.206325 5.268040 0.000000 9 O 1.382293 4.613053 2.266443 0.000000 10 O 4.500699 2.267220 5.656015 4.148914 0.000000 11 C 2.416563 5.844277 2.695951 1.451698 5.358482 12 H 2.598875 6.590673 2.458833 2.105468 6.232688 13 H 2.833795 5.778086 2.960911 2.073791 5.545760 14 H 3.247278 6.266614 3.704618 2.004604 5.386085 15 C 4.801033 2.701924 5.875435 4.214767 1.454290 16 H 5.631324 3.683929 6.736819 4.869274 2.007523 17 H 4.038814 3.044847 5.060660 3.313105 2.067261 18 H 5.305597 2.410583 6.285079 4.897320 2.110972 19 C 2.479207 3.622269 3.502592 2.875446 3.276471 20 H 2.754527 4.540355 3.753950 2.804466 3.719857 21 C 3.844478 3.340745 4.823805 4.245112 3.084841 22 H 4.565161 4.330651 5.433016 5.048534 4.068022 11 12 13 14 15 11 C 0.000000 12 H 1.095768 0.000000 13 H 1.094208 1.801842 0.000000 14 H 1.094759 1.815363 1.814120 0.000000 15 C 5.140621 6.146738 5.089737 5.108672 0.000000 16 H 5.682083 6.718133 5.689703 5.446647 1.094636 17 H 4.106679 5.138723 4.007997 4.102165 1.095177 18 H 5.793718 6.788245 5.576647 5.889298 1.095703 19 C 4.291936 4.642490 4.892818 4.651725 4.283709 20 H 4.079536 4.363558 4.873841 4.244541 4.668724 21 C 5.687077 6.102684 6.212781 5.985227 4.401615 22 H 6.453349 6.744685 7.071588 6.733756 5.436638 16 17 18 19 20 16 H 0.000000 17 H 1.814681 0.000000 18 H 1.815420 1.806459 0.000000 19 C 4.977312 4.032330 4.914997 0.000000 20 H 5.185135 4.339126 5.469201 1.096731 0.000000 21 C 5.031875 4.513840 4.908357 1.472225 2.176187 22 H 5.989583 5.575097 5.954624 2.180743 2.591590 21 22 21 C 0.000000 22 H 1.095285 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3420057 0.5760959 0.4774779 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6579859261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000047 0.000092 -0.000003 Rot= 1.000000 -0.000018 -0.000005 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221649521372 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.48D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.88D-06 Max=2.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.62D-07 Max=5.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.30D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.85D-08 Max=1.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.25D-08 NDo= 69 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 0.000080128 -0.000151678 -0.000003411 2 6 0.000016185 0.000024625 0.000020632 3 1 0.000007406 -0.000018233 -0.000001447 4 1 0.000006626 0.000010998 0.000000732 5 6 -0.000171371 -0.000005748 0.000040411 6 6 0.000139829 -0.000003138 -0.000029355 7 8 -0.000491082 -0.000047467 0.000041775 8 8 0.000127430 0.000186755 -0.000080677 9 8 0.000362468 -0.000001691 -0.000042558 10 8 -0.000179676 -0.000005683 0.000038840 11 6 0.000384897 0.000220957 -0.000084118 12 1 0.000013013 0.000026370 -0.000015394 13 1 0.000047527 0.000030232 -0.000010311 14 1 0.000033938 0.000012752 -0.000002505 15 6 -0.000416554 -0.000060526 0.000066768 16 1 -0.000031461 0.000003288 0.000001793 17 1 -0.000047186 -0.000020182 0.000018810 18 1 -0.000048662 0.000004538 -0.000006777 19 6 0.000063629 -0.000125624 0.000016058 20 1 0.000005338 -0.000008100 0.000001524 21 6 0.000083850 -0.000067529 0.000026357 22 1 0.000013727 -0.000004918 0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491082 RMS 0.000122044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.011734417 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 19.45462 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693740 1.044647 0.380182 2 6 0 -2.387960 1.161063 -0.028644 3 1 0 0.315876 1.033765 1.411403 4 1 0 -3.430518 1.476512 0.049959 5 6 0 -2.119395 -0.206129 0.487768 6 6 0 2.066826 0.510577 0.254209 7 8 0 -1.961668 -0.559263 1.632171 8 8 0 3.072364 0.828861 0.839787 9 8 0 2.051257 -0.513044 -0.674461 10 8 0 -2.068296 -1.081134 -0.571573 11 6 0 3.293326 -1.236455 -0.878241 12 1 0 4.144914 -0.547088 -0.894150 13 1 0 3.401478 -1.966933 -0.070780 14 1 0 3.139623 -1.719196 -1.848724 15 6 0 -1.688815 -2.453379 -0.275172 16 1 0 -2.121288 -3.014446 -1.109688 17 1 0 -0.594669 -2.500236 -0.274251 18 1 0 -2.097800 -2.773717 0.689553 19 6 0 -0.024322 1.478967 -0.659491 20 1 0 0.374482 1.497928 -1.681009 21 6 0 -1.418283 1.933559 -0.527241 22 1 0 -1.618278 2.949296 -0.885202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.110878 0.000000 3 H 1.098324 3.066051 0.000000 4 H 4.159935 1.092069 4.010614 0.000000 5 C 3.080543 1.485942 2.884611 2.177614 0.000000 6 C 1.478670 4.510904 2.163019 5.585297 4.253547 7 O 3.345325 2.428900 2.788133 2.967373 1.207990 8 O 2.432212 5.538923 2.822580 6.582610 5.305609 9 O 2.319812 4.788148 3.123298 5.876477 4.340428 10 O 3.612981 2.329036 3.753568 2.963698 1.374937 11 C 3.680340 6.224702 4.388801 7.309707 5.676716 12 H 4.008509 6.807740 4.740908 7.897688 6.423980 13 H 4.074902 6.580557 4.552142 7.651671 5.821722 14 H 4.311519 6.493285 5.116715 7.548795 5.950281 15 C 4.282785 3.689685 4.361593 4.310834 2.411972 16 H 5.159489 4.321417 5.355715 4.819499 3.230869 17 H 3.828117 4.084278 4.019911 4.895067 2.858040 18 H 4.740075 4.010299 4.565502 4.499963 2.575595 19 C 1.336101 2.466944 2.145353 3.479296 2.923197 20 H 2.134454 3.236490 3.127601 4.180279 3.718444 21 C 2.464593 1.336272 2.752322 2.142695 2.469832 22 H 3.251816 2.126941 3.561546 2.515518 3.477481 6 7 8 9 10 6 C 0.000000 7 O 4.390000 0.000000 8 O 1.206364 5.281689 0.000000 9 O 1.382197 4.628850 2.266344 0.000000 10 O 4.507183 2.267203 5.662721 4.159812 0.000000 11 C 2.416374 5.863081 2.695547 1.451752 5.372631 12 H 2.599199 6.608539 2.459703 2.105427 6.244457 13 H 2.832837 5.800424 2.958701 2.073963 5.563620 14 H 3.247323 6.283728 3.704755 2.004554 5.400061 15 C 4.813535 2.701866 5.889403 4.232313 1.454275 16 H 5.641480 3.683910 6.748739 4.884319 2.007503 17 H 4.053125 3.044751 5.076525 3.333171 2.067324 18 H 5.321674 2.410574 6.303311 4.917911 2.110959 19 C 2.479017 3.627590 3.501419 2.876866 3.277145 20 H 2.753898 4.546074 3.752416 2.805124 3.721501 21 C 3.844675 3.342528 4.822347 4.247970 3.084293 22 H 4.563507 4.331868 5.428992 5.049524 4.067585 11 12 13 14 15 11 C 0.000000 12 H 1.095756 0.000000 13 H 1.094207 1.801831 0.000000 14 H 1.094761 1.815395 1.814119 0.000000 15 C 5.163945 6.168426 5.117567 5.131170 0.000000 16 H 5.703759 6.737923 5.716429 5.468183 1.094644 17 H 4.132609 5.163595 4.036708 4.127217 1.095149 18 H 5.821116 6.814504 5.609908 5.914850 1.095709 19 C 4.292802 4.641389 4.894580 4.653286 4.287375 20 H 4.079330 4.360894 4.874505 4.245471 4.674013 21 C 5.689591 6.102245 6.217097 5.988610 4.402495 22 H 6.453248 6.740858 7.073227 6.735044 5.437464 16 17 18 19 20 16 H 0.000000 17 H 1.814644 0.000000 18 H 1.815426 1.806409 0.000000 19 C 4.979026 4.038287 4.919812 0.000000 20 H 5.188139 4.347820 5.475280 1.096769 0.000000 21 C 5.031522 4.516734 4.909255 1.472166 2.175996 22 H 5.989126 5.578390 5.955054 2.180255 2.590535 21 22 21 C 0.000000 22 H 1.095379 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3434246 0.5736498 0.4759549 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4610916452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000039 0.000093 -0.000006 Rot= 1.000000 -0.000015 -0.000005 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221699600792 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=9.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.47D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.88D-06 Max=2.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.62D-07 Max=5.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.85D-08 Max=1.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.24D-08 NDo= 69 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 0.000080810 -0.000138088 -0.000004314 2 6 0.000017161 0.000021892 0.000019932 3 1 0.000007630 -0.000015671 -0.000001025 4 1 0.000006686 0.000010404 0.000000833 5 6 -0.000162904 -0.000006371 0.000039039 6 6 0.000135124 -0.000001016 -0.000027028 7 8 -0.000462186 -0.000044777 0.000039623 8 8 0.000122259 0.000170607 -0.000065031 9 8 0.000349634 0.000009552 -0.000047123 10 8 -0.000179676 -0.000009397 0.000039202 11 6 0.000367387 0.000215227 -0.000081336 12 1 0.000012179 0.000025047 -0.000015215 13 1 0.000045174 0.000029991 -0.000009881 14 1 0.000032379 0.000012137 -0.000001987 15 6 -0.000407250 -0.000059520 0.000064122 16 1 -0.000030458 0.000003253 0.000001735 17 1 -0.000046821 -0.000019475 0.000018277 18 1 -0.000047319 0.000004576 -0.000007236 19 6 0.000061001 -0.000125717 0.000011606 20 1 0.000004767 -0.000009334 0.000000859 21 6 0.000081125 -0.000068220 0.000022541 22 1 0.000013300 -0.000005100 0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462186 RMS 0.000116958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 13 Maximum DWI gradient std dev = 0.012246241 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 19.63148 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695951 1.040905 0.380049 2 6 0 -2.387527 1.161693 -0.028132 3 1 0 0.318340 1.028881 1.411283 4 1 0 -3.429213 1.480305 0.050317 5 6 0 -2.123979 -0.206266 0.488571 6 6 0 2.070488 0.510578 0.253410 7 8 0 -1.971262 -0.560315 1.633362 8 8 0 3.075133 0.832421 0.838658 9 8 0 2.058446 -0.512679 -0.675577 10 8 0 -2.072247 -1.081124 -0.570883 11 6 0 3.303629 -1.230456 -0.880648 12 1 0 4.151732 -0.536902 -0.899525 13 1 0 3.417152 -1.959049 -0.072222 14 1 0 3.150155 -1.715564 -1.849989 15 6 0 -1.700432 -2.455216 -0.273401 16 1 0 -2.132189 -3.013965 -1.109852 17 1 0 -0.606567 -2.507379 -0.268039 18 1 0 -2.114841 -2.773911 0.689557 19 6 0 -0.022585 1.475348 -0.659221 20 1 0 0.376036 1.494532 -1.680847 21 6 0 -1.415895 1.931666 -0.526690 22 1 0 -1.613854 2.947930 -0.884572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.112722 0.000000 3 H 1.098262 3.067779 0.000000 4 H 4.161583 1.092144 4.012501 0.000000 5 C 3.085323 1.485850 2.888236 2.177206 0.000000 6 C 1.478728 4.514101 2.163176 5.588231 4.261774 7 O 3.353912 2.428816 2.795914 2.965768 1.207982 8 O 2.431932 5.540793 2.822482 6.583901 5.313397 9 O 2.320423 4.794724 3.123998 5.883307 4.352218 10 O 3.615274 2.328992 3.754465 2.964483 1.374953 11 C 3.680818 6.232047 4.389704 7.317519 5.690576 12 H 4.008642 6.812229 4.741984 7.902029 6.435890 13 H 4.075440 6.590544 4.553147 7.662694 5.838738 14 H 4.312112 6.501053 5.117329 7.557303 5.963500 15 C 4.288649 3.689754 4.364920 4.310661 2.412005 16 H 5.163348 4.321045 5.357781 4.819411 3.230820 17 H 3.834957 4.085518 4.022525 4.895948 2.858342 18 H 4.748597 4.009790 4.571923 4.498284 2.575516 19 C 1.336083 2.467712 2.145356 3.479739 2.925937 20 H 2.134342 3.237210 3.127528 4.180557 3.721446 21 C 2.464859 1.336221 2.752878 2.142455 2.470404 22 H 3.251340 2.126665 3.561892 2.514651 3.477744 6 7 8 9 10 6 C 0.000000 7 O 4.403047 0.000000 8 O 1.206403 5.295032 0.000000 9 O 1.382106 4.644568 2.266243 0.000000 10 O 4.513893 2.267187 5.669566 4.170937 0.000000 11 C 2.416180 5.881650 2.695123 1.451806 5.386864 12 H 2.599625 6.626245 2.460771 2.105372 6.256365 13 H 2.831713 5.822411 2.956178 2.074152 5.581480 14 H 3.247411 6.300575 3.704954 2.004497 5.414066 15 C 4.826313 2.701803 5.903494 4.250218 1.454260 16 H 5.651848 3.683954 6.760738 4.899637 2.007475 17 H 4.067751 3.044466 5.092539 3.353685 2.067399 18 H 5.338077 2.410683 6.321684 4.938935 2.110937 19 C 2.478837 3.632795 3.500408 2.878056 3.277875 20 H 2.753304 4.551504 3.751189 2.805346 3.722917 21 C 3.844856 3.344283 4.820980 4.250651 3.083773 22 H 4.561805 4.333072 5.425080 5.050275 4.067161 11 12 13 14 15 11 C 0.000000 12 H 1.095743 0.000000 13 H 1.094206 1.801816 0.000000 14 H 1.094763 1.815429 1.814119 0.000000 15 C 5.187428 6.190298 5.145514 5.153728 0.000000 16 H 5.725518 6.757792 5.743232 5.489701 1.094653 17 H 4.158780 5.188734 4.065627 4.152409 1.095121 18 H 5.848727 6.841004 5.643337 5.940503 1.095714 19 C 4.293496 4.640240 4.896064 4.654689 4.291079 20 H 4.078808 4.358104 4.874759 4.246064 4.679009 21 C 5.691943 6.101747 6.221138 5.991847 4.403391 22 H 6.452950 6.736933 7.074559 6.736171 5.438291 16 17 18 19 20 16 H 0.000000 17 H 1.814608 0.000000 18 H 1.815433 1.806355 0.000000 19 C 4.980706 4.044277 4.924727 0.000000 20 H 5.190739 4.356240 5.481139 1.096808 0.000000 21 C 5.031146 4.519628 4.910218 1.472109 2.175818 22 H 5.988624 5.581679 5.955530 2.179775 2.589611 21 22 21 C 0.000000 22 H 1.095472 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3448527 0.5712051 0.4744410 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2641628709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000031 0.000093 -0.000009 Rot= 1.000000 -0.000012 -0.000006 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221747692976 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=9.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.47D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.88D-06 Max=2.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.62D-07 Max=5.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.85D-08 Max=1.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.24D-08 NDo= 69 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 0.000081207 -0.000125065 -0.000004903 2 6 0.000018011 0.000019238 0.000018833 3 1 0.000007827 -0.000013235 -0.000000657 4 1 0.000006724 0.000009815 0.000000865 5 6 -0.000154726 -0.000006930 0.000037470 6 6 0.000130483 0.000000910 -0.000024605 7 8 -0.000434296 -0.000041914 0.000037573 8 8 0.000117449 0.000154885 -0.000050089 9 8 0.000336686 0.000020222 -0.000051272 10 8 -0.000179399 -0.000013058 0.000039424 11 6 0.000350196 0.000209637 -0.000079035 12 1 0.000011363 0.000023771 -0.000015045 13 1 0.000042883 0.000029707 -0.000009544 14 1 0.000030845 0.000011594 -0.000001530 15 6 -0.000397645 -0.000058496 0.000061863 16 1 -0.000029450 0.000003183 0.000001726 17 1 -0.000046404 -0.000018760 0.000017758 18 1 -0.000045936 0.000004630 -0.000007638 19 6 0.000058581 -0.000125611 0.000007689 20 1 0.000004226 -0.000010479 0.000000328 21 6 0.000078488 -0.000068776 0.000018816 22 1 0.000012887 -0.000005270 0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434296 RMS 0.000112064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 13 Maximum DWI gradient std dev = 0.012796717 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 19.80834 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698269 1.037387 0.379903 2 6 0 -2.387053 1.162268 -0.027633 3 1 0 0.321016 1.024630 1.411194 4 1 0 -3.427851 1.484050 0.050691 5 6 0 -2.128508 -0.206430 0.489382 6 6 0 2.074185 0.510642 0.252669 7 8 0 -1.980644 -0.561339 1.634533 8 8 0 3.077888 0.835774 0.837797 9 8 0 2.065653 -0.512071 -0.676827 10 8 0 -2.076351 -1.081189 -0.570157 11 6 0 3.313844 -1.224367 -0.883089 12 1 0 4.158496 -0.526727 -0.905054 13 1 0 3.432682 -1.950929 -0.073599 14 1 0 3.160554 -1.711977 -1.851205 15 6 0 -1.712241 -2.457098 -0.271623 16 1 0 -2.143206 -3.013508 -1.110051 17 1 0 -0.618703 -2.514590 -0.261730 18 1 0 -2.132144 -2.774133 0.689506 19 6 0 -0.020844 1.471585 -0.659048 20 1 0 0.377474 1.490598 -1.680838 21 6 0 -1.413486 1.929682 -0.526228 22 1 0 -1.609393 2.946455 -0.884071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.114625 0.000000 3 H 1.098200 3.069659 0.000000 4 H 4.163263 1.092218 4.014479 0.000000 5 C 3.090265 1.485761 2.892303 2.176802 0.000000 6 C 1.478781 4.517281 2.163322 5.591129 4.269994 7 O 3.362529 2.428742 2.804072 2.964217 1.207971 8 O 2.431646 5.542666 2.822196 6.585169 5.321103 9 O 2.321042 4.801192 3.124906 5.890023 4.363994 10 O 3.617941 2.328942 3.756008 2.965208 1.374971 11 C 3.681292 6.239235 4.390756 7.325157 5.704303 12 H 4.008832 6.816655 4.743202 7.906285 6.447749 13 H 4.075869 6.600259 4.554231 7.673424 5.855515 14 H 4.312736 6.508658 5.118128 7.565638 5.976553 15 C 4.294936 3.689812 4.369032 4.310435 2.412035 16 H 5.167562 4.320671 5.360562 4.819301 3.230803 17 H 3.842219 4.086704 4.025894 4.896738 2.858546 18 H 4.757602 4.009305 4.579239 4.496562 2.575492 19 C 1.336066 2.468462 2.145353 3.480170 2.928630 20 H 2.134236 3.237822 3.127455 4.180758 3.724205 21 C 2.465111 1.336171 2.753401 2.142216 2.470970 22 H 3.250765 2.126396 3.562040 2.513801 3.478007 6 7 8 9 10 6 C 0.000000 7 O 4.415918 0.000000 8 O 1.206443 5.308056 0.000000 9 O 1.382020 4.660186 2.266141 0.000000 10 O 4.520832 2.267170 5.676554 4.182280 0.000000 11 C 2.415980 5.899969 2.694681 1.451858 5.401170 12 H 2.600156 6.643775 2.462042 2.105302 6.268406 13 H 2.830423 5.844037 2.953343 2.074359 5.599327 14 H 3.247540 6.317139 3.705212 2.004431 5.428089 15 C 4.839358 2.701735 5.917699 4.268466 1.454243 16 H 5.662423 3.684060 6.772807 4.915217 2.007439 17 H 4.082680 3.043992 5.108687 3.374633 2.067487 18 H 5.354790 2.410909 6.340178 4.960371 2.110906 19 C 2.478666 3.637872 3.499563 2.879007 3.278669 20 H 2.752743 4.556627 3.750274 2.805115 3.724105 21 C 3.845023 3.346004 4.819713 4.253145 3.083288 22 H 4.560056 4.334260 5.421292 5.050774 4.066756 11 12 13 14 15 11 C 0.000000 12 H 1.095729 0.000000 13 H 1.094207 1.801797 0.000000 14 H 1.094765 1.815464 1.814121 0.000000 15 C 5.211051 6.212337 5.173553 5.176332 0.000000 16 H 5.747342 6.777725 5.770081 5.511185 1.094662 17 H 4.185175 5.214125 4.094731 4.177726 1.095094 18 H 5.876531 6.867722 5.676907 5.966241 1.095718 19 C 4.294008 4.639036 4.897264 4.655921 4.294819 20 H 4.077954 4.355178 4.874589 4.246298 4.683706 21 C 5.694122 6.101183 6.224898 5.994921 4.404306 22 H 6.452443 6.732903 7.075574 6.737116 5.439122 16 17 18 19 20 16 H 0.000000 17 H 1.814574 0.000000 18 H 1.815442 1.806299 0.000000 19 C 4.982357 4.050295 4.929737 0.000000 20 H 5.192937 4.364375 5.486770 1.096847 0.000000 21 C 5.030752 4.522520 4.911247 1.472054 2.175651 22 H 5.988086 5.584961 5.956051 2.179303 2.588822 21 22 21 C 0.000000 22 H 1.095563 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462895 0.5687635 0.4729377 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0673820362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000023 0.000093 -0.000012 Rot= 1.000000 -0.000009 -0.000006 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221793870497 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=9.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.47D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.88D-06 Max=2.01D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.61D-07 Max=5.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.85D-08 Max=1.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.23D-08 NDo= 69 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 0.000081328 -0.000112591 -0.000005237 2 6 0.000018743 0.000016672 0.000017392 3 1 0.000008002 -0.000010922 -0.000000357 4 1 0.000006741 0.000009236 0.000000833 5 6 -0.000146841 -0.000007430 0.000035738 6 6 0.000125919 0.000002643 -0.000022110 7 8 -0.000407442 -0.000038913 0.000035633 8 8 0.000112942 0.000139578 -0.000035831 9 8 0.000323695 0.000030342 -0.000055045 10 8 -0.000178839 -0.000016627 0.000039521 11 6 0.000333359 0.000204190 -0.000077169 12 1 0.000010569 0.000022545 -0.000014877 13 1 0.000040657 0.000029381 -0.000009290 14 1 0.000029341 0.000011119 -0.000001134 15 6 -0.000387777 -0.000057452 0.000059965 16 1 -0.000028440 0.000003081 0.000001759 17 1 -0.000045935 -0.000018039 0.000017257 18 1 -0.000044519 0.000004696 -0.000007984 19 6 0.000056365 -0.000125334 0.000004272 20 1 0.000003710 -0.000011544 -0.000000069 21 6 0.000075936 -0.000069202 0.000015186 22 1 0.000012485 -0.000005426 0.000001545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407442 RMS 0.000107365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.013380482 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 19.98520 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700692 1.034100 0.379750 2 6 0 -2.386539 1.162788 -0.027160 3 1 0 0.323904 1.021029 1.411142 4 1 0 -3.426437 1.487741 0.051058 5 6 0 -2.132980 -0.206620 0.490196 6 6 0 2.077913 0.510769 0.251991 7 8 0 -1.989807 -0.562328 1.635683 8 8 0 3.080633 0.838907 0.837211 9 8 0 2.072867 -0.511213 -0.678213 10 8 0 -2.080608 -1.081336 -0.569396 11 6 0 3.323959 -1.218186 -0.885576 12 1 0 4.165197 -0.516565 -0.910742 13 1 0 3.448052 -1.942580 -0.074932 14 1 0 3.170802 -1.708421 -1.852388 15 6 0 -1.724233 -2.459026 -0.269829 16 1 0 -2.154327 -3.013085 -1.110271 17 1 0 -0.631067 -2.521861 -0.255321 18 1 0 -2.149692 -2.774376 0.689412 19 6 0 -0.019099 1.467678 -0.658969 20 1 0 0.378798 1.486120 -1.680977 21 6 0 -1.411055 1.927604 -0.525859 22 1 0 -1.604896 2.944867 -0.883709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.116590 0.000000 3 H 1.098139 3.071695 0.000000 4 H 4.164976 1.092292 4.016554 0.000000 5 C 3.095365 1.485674 2.896816 2.176404 0.000000 6 C 1.478829 4.520441 2.163457 5.593990 4.278202 7 O 3.371162 2.428676 2.812595 2.962723 1.207960 8 O 2.431355 5.544547 2.821723 6.586424 5.328724 9 O 2.321668 4.807541 3.126027 5.896609 4.375741 10 O 3.620991 2.328884 3.758210 2.965868 1.374993 11 C 3.681762 6.246255 4.391962 7.332610 5.717884 12 H 4.009080 6.821011 4.744563 7.910449 6.459545 13 H 4.076193 6.609693 4.555403 7.683852 5.872039 14 H 4.313387 6.516083 5.119117 7.573779 5.989425 15 C 4.301645 3.689861 4.373935 4.310155 2.412062 16 H 5.172138 4.320296 5.364068 4.819168 3.230819 17 H 3.849904 4.087833 4.030030 4.897435 2.858650 18 H 4.767082 4.008844 4.587446 4.494799 2.575526 19 C 1.336049 2.469193 2.145346 3.480588 2.931271 20 H 2.134136 3.238324 3.127383 4.180880 3.726713 21 C 2.465350 1.336119 2.753894 2.141980 2.471529 22 H 3.250092 2.126135 3.561989 2.512970 3.478270 6 7 8 9 10 6 C 0.000000 7 O 4.428599 0.000000 8 O 1.206483 5.320749 0.000000 9 O 1.381939 4.675687 2.266038 0.000000 10 O 4.527999 2.267153 5.683685 4.193833 0.000000 11 C 2.415776 5.918023 2.694222 1.451909 5.415537 12 H 2.600791 6.661114 2.463518 2.105218 6.280570 13 H 2.828972 5.865288 2.950199 2.074583 5.617145 14 H 3.247711 6.333407 3.705530 2.004359 5.442115 15 C 4.852659 2.701660 5.932001 4.287041 1.454226 16 H 5.673197 3.684228 6.784934 4.931045 2.007395 17 H 4.097901 3.043327 5.124949 3.395998 2.067589 18 H 5.371793 2.411254 6.358769 4.982199 2.110866 19 C 2.478504 3.642807 3.498891 2.879705 3.279530 20 H 2.752212 4.561432 3.749675 2.804415 3.725066 21 C 3.845175 3.347683 4.818555 4.255438 3.082842 22 H 4.558260 4.335425 5.417639 5.051006 4.066375 11 12 13 14 15 11 C 0.000000 12 H 1.095713 0.000000 13 H 1.094207 1.801775 0.000000 14 H 1.094766 1.815500 1.814124 0.000000 15 C 5.234794 6.234526 5.201657 5.198968 0.000000 16 H 5.769209 6.797706 5.796944 5.532620 1.094671 17 H 4.211772 5.239746 4.123993 4.203156 1.095066 18 H 5.904504 6.894637 5.710590 5.992050 1.095721 19 C 4.294328 4.637773 4.898173 4.656965 4.298595 20 H 4.076752 4.352106 4.873980 4.246147 4.688097 21 C 5.696116 6.100547 6.228368 5.997814 4.405242 22 H 6.451715 6.728760 7.076266 6.737858 5.439959 16 17 18 19 20 16 H 0.000000 17 H 1.814542 0.000000 18 H 1.815452 1.806240 0.000000 19 C 4.983986 4.056336 4.934834 0.000000 20 H 5.194735 4.372212 5.492161 1.096887 0.000000 21 C 5.030348 4.525407 4.912340 1.472002 2.175495 22 H 5.987520 5.588232 5.956615 2.178841 2.588170 21 22 21 C 0.000000 22 H 1.095653 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3477348 0.5663268 0.4714464 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8709428930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000016 0.000093 -0.000015 Rot= 1.000000 -0.000006 -0.000006 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221838207047 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=9.07D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.47D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.87D-06 Max=2.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.61D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.23D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.85D-08 Max=1.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.22D-08 NDo= 69 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 0.000081188 -0.000100654 -0.000005373 2 6 0.000019357 0.000014200 0.000015658 3 1 0.000008160 -0.000008725 -0.000000133 4 1 0.000006737 0.000008669 0.000000749 5 6 -0.000139249 -0.000007868 0.000033873 6 6 0.000121441 0.000004194 -0.000019567 7 8 -0.000381658 -0.000035813 0.000033804 8 8 0.000108685 0.000124671 -0.000022245 9 8 0.000310731 0.000039938 -0.000058477 10 8 -0.000177990 -0.000020075 0.000039514 11 6 0.000316908 0.000198885 -0.000075698 12 1 0.000009805 0.000021370 -0.000014709 13 1 0.000038498 0.000029008 -0.000009106 14 1 0.000027870 0.000010705 -0.000000797 15 6 -0.000377682 -0.000056387 0.000058402 16 1 -0.000027433 0.000002949 0.000001830 17 1 -0.000045414 -0.000017315 0.000016770 18 1 -0.000043074 0.000004770 -0.000008275 19 6 0.000054342 -0.000124913 0.000001322 20 1 0.000003214 -0.000012532 -0.000000330 21 6 0.000073468 -0.000069507 0.000011657 22 1 0.000012097 -0.000005570 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381658 RMS 0.000102866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 16 Maximum DWI gradient std dev = 0.013990825 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 20.16207 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703219 1.031050 0.379600 2 6 0 -2.385987 1.163248 -0.026724 3 1 0 0.327000 1.018092 1.411137 4 1 0 -3.424973 1.491371 0.051399 5 6 0 -2.137393 -0.206836 0.491009 6 6 0 2.081671 0.510958 0.251385 7 8 0 -1.998740 -0.563276 1.636811 8 8 0 3.083368 0.841807 0.836911 9 8 0 2.080078 -0.510098 -0.679737 10 8 0 -2.085015 -1.081568 -0.568600 11 6 0 3.333960 -1.211910 -0.888120 12 1 0 4.171826 -0.506418 -0.916594 13 1 0 3.463246 -1.934012 -0.076243 14 1 0 3.180886 -1.704883 -1.853553 15 6 0 -1.736394 -2.461000 -0.268012 16 1 0 -2.165540 -3.012705 -1.110496 17 1 0 -0.643649 -2.529185 -0.248808 18 1 0 -2.167463 -2.774633 0.689288 19 6 0 -0.017347 1.463628 -0.658979 20 1 0 0.380011 1.481089 -1.681258 21 6 0 -1.408601 1.925433 -0.525588 22 1 0 -1.600361 2.943167 -0.883494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.118617 0.000000 3 H 1.098079 3.073893 0.000000 4 H 4.166723 1.092364 4.018729 0.000000 5 C 3.100621 1.485590 2.901778 2.176012 0.000000 6 C 1.478873 4.523582 2.163581 5.596814 4.286391 7 O 3.379799 2.428620 2.821475 2.961291 1.207947 8 O 2.431060 5.546444 2.821060 6.587675 5.336257 9 O 2.322299 4.813756 3.127364 5.903052 4.387445 10 O 3.624429 2.328822 3.761083 2.966462 1.375016 11 C 3.682225 6.253093 4.393325 7.339864 5.731306 12 H 4.009384 6.825289 4.746067 7.914514 6.471270 13 H 4.076412 6.618837 4.556672 7.693965 5.888299 14 H 4.314063 6.523309 5.120299 7.581705 6.002100 15 C 4.308773 3.689900 4.379637 4.309820 2.412087 16 H 5.177077 4.319924 5.368307 4.819012 3.230869 17 H 3.858008 4.088903 4.034942 4.898036 2.858654 18 H 4.777023 4.008408 4.596540 4.492997 2.575616 19 C 1.336034 2.469905 2.145334 3.480994 2.933857 20 H 2.134042 3.238711 3.127313 4.180922 3.728962 21 C 2.465577 1.336067 2.754357 2.141747 2.472080 22 H 3.249319 2.125882 3.561736 2.512160 3.478532 6 7 8 9 10 6 C 0.000000 7 O 4.441074 0.000000 8 O 1.206523 5.333096 0.000000 9 O 1.381863 4.691053 2.265934 0.000000 10 O 4.535392 2.267136 5.690959 4.205583 0.000000 11 C 2.415568 5.935798 2.693748 1.451959 5.429952 12 H 2.601533 6.678248 2.465204 2.105119 6.292850 13 H 2.827361 5.886150 2.946749 2.074823 5.634916 14 H 3.247921 6.349365 3.705905 2.004279 5.456129 15 C 4.866202 2.701579 5.946384 4.305925 1.454208 16 H 5.684164 3.684457 6.797109 4.947107 2.007344 17 H 4.113396 3.042471 5.141305 3.417762 2.067704 18 H 5.389064 2.411715 6.377434 5.004394 2.110817 19 C 2.478350 3.647589 3.498397 2.880142 3.280463 20 H 2.751710 4.565902 3.749399 2.803230 3.725798 21 C 3.845312 3.349314 4.817513 4.257518 3.082441 22 H 4.556418 4.336563 5.414131 5.050958 4.066022 11 12 13 14 15 11 C 0.000000 12 H 1.095695 0.000000 13 H 1.094208 1.801750 0.000000 14 H 1.094768 1.815537 1.814128 0.000000 15 C 5.258636 6.256845 5.229794 5.221618 0.000000 16 H 5.791098 6.817718 5.823787 5.553990 1.094681 17 H 4.238550 5.265579 4.153383 4.228681 1.095039 18 H 5.932620 6.921723 5.744351 6.017911 1.095723 19 C 4.294446 4.636444 4.898782 4.657807 4.302404 20 H 4.075184 4.348880 4.872918 4.245587 4.692174 21 C 5.697916 6.099832 6.231543 6.000507 4.406199 22 H 6.450752 6.724498 7.076626 6.738375 5.440803 16 17 18 19 20 16 H 0.000000 17 H 1.814511 0.000000 18 H 1.815463 1.806178 0.000000 19 C 4.985595 4.062394 4.940008 0.000000 20 H 5.196132 4.379736 5.497298 1.096929 0.000000 21 C 5.029939 4.528287 4.913494 1.471953 2.175350 22 H 5.986933 5.591489 5.957221 2.178388 2.587657 21 22 21 C 0.000000 22 H 1.095742 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3491881 0.5638967 0.4699689 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6750513903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000008 0.000094 -0.000019 Rot= 1.000000 -0.000003 -0.000007 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221880777802 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=9.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.47D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.87D-06 Max=1.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.61D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.85D-08 Max=1.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 69 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 0.000080796 -0.000089241 -0.000005363 2 6 0.000019863 0.000011829 0.000013681 3 1 0.000008304 -0.000006639 0.000000004 4 1 0.000006713 0.000008116 0.000000620 5 6 -0.000131957 -0.000008250 0.000031908 6 6 0.000117067 0.000005568 -0.000016998 7 8 -0.000356976 -0.000032646 0.000032088 8 8 0.000104628 0.000110155 -0.000009324 9 8 0.000297857 0.000049039 -0.000061600 10 8 -0.000176851 -0.000023367 0.000039422 11 6 0.000300880 0.000193723 -0.000074577 12 1 0.000009076 0.000020250 -0.000014537 13 1 0.000036408 0.000028589 -0.000008981 14 1 0.000026435 0.000010349 -0.000000520 15 6 -0.000367402 -0.000055299 0.000057146 16 1 -0.000026434 0.000002792 0.000001932 17 1 -0.000044841 -0.000016590 0.000016298 18 1 -0.000041608 0.000004849 -0.000008511 19 6 0.000052508 -0.000124373 -0.000001190 20 1 0.000002734 -0.000013449 -0.000000453 21 6 0.000071080 -0.000069701 0.000008230 22 1 0.000011719 -0.000005704 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367402 RMS 0.000098573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.014619599 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 20.33893 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705849 1.028245 0.379459 2 6 0 -2.385399 1.163646 -0.026336 3 1 0 0.330304 1.015836 1.411185 4 1 0 -3.423462 1.494932 0.051694 5 6 0 -2.141743 -0.207078 0.491817 6 6 0 2.085455 0.511206 0.250855 7 8 0 -2.007436 -0.564175 1.637916 8 8 0 3.086096 0.844458 0.836906 9 8 0 2.087274 -0.508719 -0.681401 10 8 0 -2.089569 -1.081889 -0.567771 11 6 0 3.343836 -1.205539 -0.890732 12 1 0 4.178376 -0.496291 -0.922612 13 1 0 3.478246 -1.925237 -0.077551 14 1 0 3.190791 -1.701348 -1.854719 15 6 0 -1.748710 -2.463018 -0.266162 16 1 0 -2.176830 -3.012380 -1.110710 17 1 0 -0.656433 -2.536551 -0.242191 18 1 0 -2.185436 -2.774899 0.689145 19 6 0 -0.015589 1.459434 -0.659074 20 1 0 0.381115 1.475499 -1.681675 21 6 0 -1.406126 1.923170 -0.525420 22 1 0 -1.595788 2.941351 -0.883434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.120708 0.000000 3 H 1.098020 3.076257 0.000000 4 H 4.168505 1.092435 4.021009 0.000000 5 C 3.106030 1.485509 2.907193 2.175627 0.000000 6 C 1.478912 4.526704 2.163694 5.599602 4.294554 7 O 3.388426 2.428571 2.830701 2.959925 1.207932 8 O 2.430763 5.548362 2.820205 6.588931 5.343698 9 O 2.322933 4.819826 3.128918 5.909337 4.399092 10 O 3.628260 2.328754 3.764638 2.966987 1.375043 11 C 3.682682 6.259740 4.394849 7.346906 5.744557 12 H 4.009744 6.829483 4.747715 7.918471 6.482912 13 H 4.076531 6.627681 4.558046 7.703755 5.904280 14 H 4.314761 6.530319 5.121679 7.589398 6.014564 15 C 4.316318 3.689930 4.386139 4.309431 2.412109 16 H 5.182383 4.319555 5.373285 4.818831 3.230950 17 H 3.866527 4.089912 4.040638 4.898539 2.858559 18 H 4.787415 4.007996 4.606512 4.491159 2.575762 19 C 1.336019 2.470596 2.145319 3.481386 2.936382 20 H 2.133954 3.238981 3.127244 4.180880 3.730944 21 C 2.465793 1.336015 2.754793 2.141516 2.472621 22 H 3.248446 2.125638 3.561280 2.511371 3.478791 6 7 8 9 10 6 C 0.000000 7 O 4.453329 0.000000 8 O 1.206563 5.345085 0.000000 9 O 1.381793 4.706268 2.265831 0.000000 10 O 4.543008 2.267119 5.698371 4.217518 0.000000 11 C 2.415358 5.953278 2.693260 1.452007 5.444399 12 H 2.602383 6.695162 2.467101 2.105005 6.305234 13 H 2.825593 5.906609 2.942996 2.075081 5.652621 14 H 3.248169 6.365000 3.706337 2.004192 5.470116 15 C 4.879973 2.701492 5.960830 4.325099 1.454190 16 H 5.695313 3.684745 6.809316 4.963387 2.007285 17 H 4.129148 3.041427 5.157731 3.439903 2.067831 18 H 5.406579 2.412292 6.396141 5.026929 2.110760 19 C 2.478203 3.652206 3.498085 2.880305 3.281471 20 H 2.751236 4.570025 3.749450 2.801543 3.726298 21 C 3.845436 3.350892 4.816597 4.259373 3.082088 22 H 4.554532 4.337669 5.410782 5.050619 4.065701 11 12 13 14 15 11 C 0.000000 12 H 1.095676 0.000000 13 H 1.094210 1.801721 0.000000 14 H 1.094769 1.815574 1.814134 0.000000 15 C 5.282552 6.279275 5.257932 5.244266 0.000000 16 H 5.812987 6.837743 5.850571 5.575277 1.094690 17 H 4.265483 5.291598 4.182867 4.254285 1.095012 18 H 5.960851 6.948951 5.778152 6.043804 1.095724 19 C 4.294354 4.635046 4.899087 4.658431 4.306241 20 H 4.073237 4.345494 4.871390 4.244594 4.695928 21 C 5.699509 6.099034 6.234414 6.002984 4.407178 22 H 6.449545 6.720111 7.076648 6.738649 5.441655 16 17 18 19 20 16 H 0.000000 17 H 1.814483 0.000000 18 H 1.815475 1.806114 0.000000 19 C 4.987189 4.068460 4.945250 0.000000 20 H 5.197128 4.386931 5.502168 1.096971 0.000000 21 C 5.029532 4.531155 4.914706 1.471906 2.175217 22 H 5.986332 5.594729 5.957869 2.177945 2.587288 21 22 21 C 0.000000 22 H 1.095828 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3506487 0.5614751 0.4685070 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4799269896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000000 0.000094 -0.000023 Rot= 1.000000 0.000000 -0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221921659686 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.82D-05 Max=9.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.47D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.87D-06 Max=1.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.61D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.85D-08 Max=1.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.19D-08 NDo= 69 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 0.000080166 -0.000078342 -0.000005257 2 6 0.000020262 0.000009568 0.000011508 3 1 0.000008440 -0.000004662 0.000000042 4 1 0.000006671 0.000007580 0.000000452 5 6 -0.000124971 -0.000008577 0.000029876 6 6 0.000112814 0.000006776 -0.000014421 7 8 -0.000333430 -0.000029440 0.000030483 8 8 0.000100717 0.000096021 0.000002932 9 8 0.000285139 0.000057665 -0.000064441 10 8 -0.000175422 -0.000026481 0.000039263 11 6 0.000285308 0.000188711 -0.000073767 12 1 0.000008388 0.000019186 -0.000014358 13 1 0.000034390 0.000028122 -0.000008903 14 1 0.000025040 0.000010045 -0.000000301 15 6 -0.000356978 -0.000054187 0.000056172 16 1 -0.000025449 0.000002611 0.000002060 17 1 -0.000044216 -0.000015867 0.000015841 18 1 -0.000040127 0.000004929 -0.000008693 19 6 0.000050858 -0.000123737 -0.000003294 20 1 0.000002268 -0.000014301 -0.000000438 21 6 0.000068775 -0.000069795 0.000004911 22 1 0.000011354 -0.000005826 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356978 RMS 0.000094490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.015260423 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 20.51579 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708579 1.025691 0.379332 2 6 0 -2.384776 1.163981 -0.026007 3 1 0 0.333813 1.014274 1.411291 4 1 0 -3.421909 1.498419 0.051923 5 6 0 -2.146027 -0.207344 0.492615 6 6 0 2.089261 0.511513 0.250408 7 8 0 -2.015888 -0.565019 1.638998 8 8 0 3.088816 0.846847 0.837206 9 8 0 2.094444 -0.507070 -0.683207 10 8 0 -2.094267 -1.082302 -0.566909 11 6 0 3.353571 -1.199072 -0.893424 12 1 0 4.184839 -0.486188 -0.928795 13 1 0 3.493032 -1.916268 -0.078880 14 1 0 3.200502 -1.697800 -1.855901 15 6 0 -1.761165 -2.465079 -0.264273 16 1 0 -2.188183 -3.012117 -1.110896 17 1 0 -0.669403 -2.543950 -0.235466 18 1 0 -2.203585 -2.775165 0.688997 19 6 0 -0.013825 1.455098 -0.659250 20 1 0 0.382113 1.469344 -1.682220 21 6 0 -1.403631 1.920813 -0.525360 22 1 0 -1.591179 2.939420 -0.883538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.122862 0.000000 3 H 1.097962 3.078792 0.000000 4 H 4.170324 1.092505 4.023397 0.000000 5 C 3.111589 1.485430 2.913061 2.175250 0.000000 6 C 1.478946 4.529804 2.163797 5.602354 4.302683 7 O 3.397034 2.428531 2.840266 2.958628 1.207916 8 O 2.430465 5.550308 2.819157 6.590201 5.351041 9 O 2.323568 4.825737 3.130692 5.915451 4.410668 10 O 3.632486 2.328682 3.768883 2.967442 1.375072 11 C 3.683132 6.266184 4.396538 7.353725 5.757622 12 H 4.010157 6.833588 4.749505 7.922316 6.494461 13 H 4.076550 6.636216 4.559534 7.713210 5.919968 14 H 4.315478 6.537097 5.123260 7.596837 6.026804 15 C 4.324273 3.689951 4.393443 4.308987 2.412128 16 H 5.188054 4.319193 5.379007 4.818627 3.231064 17 H 3.875455 4.090859 4.047124 4.898942 2.858364 18 H 4.798239 4.007610 4.617353 4.489287 2.575963 19 C 1.336005 2.471266 2.145301 3.481764 2.938842 20 H 2.133871 3.239130 3.127177 4.180752 3.732651 21 C 2.465997 1.335962 2.755202 2.141289 2.473152 22 H 3.247473 2.125403 3.560620 2.510606 3.479048 6 7 8 9 10 6 C 0.000000 7 O 4.465350 0.000000 8 O 1.206603 5.356700 0.000000 9 O 1.381729 4.721316 2.265727 0.000000 10 O 4.550841 2.267102 5.705918 4.229624 0.000000 11 C 2.415147 5.970450 2.692760 1.452053 5.458863 12 H 2.603339 6.711840 2.469212 2.104875 6.317712 13 H 2.823672 5.926650 2.938946 2.075355 5.670237 14 H 3.248455 6.380301 3.706822 2.004099 5.484060 15 C 4.893952 2.701398 5.975317 4.344540 1.454172 16 H 5.706631 3.685091 6.821540 4.979867 2.007219 17 H 4.145136 3.040199 5.174199 3.462399 2.067971 18 H 5.424310 2.412982 6.414861 5.049777 2.110695 19 C 2.478063 3.656648 3.497960 2.880187 3.282555 20 H 2.750789 4.573788 3.749833 2.799342 3.726564 21 C 3.845547 3.352412 4.815814 4.260993 3.081786 22 H 4.552603 4.338739 5.407603 5.049974 4.065415 11 12 13 14 15 11 C 0.000000 12 H 1.095656 0.000000 13 H 1.094212 1.801689 0.000000 14 H 1.094770 1.815613 1.814141 0.000000 15 C 5.306517 6.301790 5.286033 5.266890 0.000000 16 H 5.834849 6.857761 5.877257 5.596462 1.094699 17 H 4.292543 5.317778 4.212407 4.279947 1.094986 18 H 5.989165 6.976290 5.811952 6.069710 1.095724 19 C 4.294043 4.633576 4.899080 4.658823 4.310103 20 H 4.070897 4.341943 4.869382 4.243145 4.699350 21 C 5.700888 6.098148 6.236974 6.005226 4.408179 22 H 6.448082 6.715595 7.076325 6.738657 5.442516 16 17 18 19 20 16 H 0.000000 17 H 1.814456 0.000000 18 H 1.815488 1.806047 0.000000 19 C 4.988770 4.074526 4.950550 0.000000 20 H 5.197723 4.393781 5.506756 1.097014 0.000000 21 C 5.029133 4.534009 4.915974 1.471862 2.175094 22 H 5.985724 5.597947 5.958556 2.177513 2.587064 21 22 21 C 0.000000 22 H 1.095913 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3521161 0.5590643 0.4670623 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2858018835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000008 0.000095 -0.000027 Rot= 1.000000 0.000004 -0.000008 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221960931476 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.81D-05 Max=9.02D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.46D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.86D-06 Max=1.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.60D-07 Max=5.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.18D-08 NDo= 69 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 0.000079310 -0.000067950 -0.000005101 2 6 0.000020562 0.000007420 0.000009184 3 1 0.000008571 -0.000002790 -0.000000028 4 1 0.000006610 0.000007062 0.000000254 5 6 -0.000118293 -0.000008848 0.000027804 6 6 0.000108702 0.000007825 -0.000011855 7 8 -0.000311052 -0.000026225 0.000028988 8 8 0.000096909 0.000082263 0.000014521 9 8 0.000272641 0.000065842 -0.000067023 10 8 -0.000173709 -0.000029390 0.000039054 11 6 0.000270227 0.000183852 -0.000073230 12 1 0.000007748 0.000018184 -0.000014171 13 1 0.000032446 0.000027606 -0.000008860 14 1 0.000023688 0.000009788 -0.000000141 15 6 -0.000346453 -0.000053053 0.000055454 16 1 -0.000024480 0.000002410 0.000002208 17 1 -0.000043537 -0.000015150 0.000015399 18 1 -0.000038639 0.000005007 -0.000008820 19 6 0.000049388 -0.000123028 -0.000005014 20 1 0.000001811 -0.000015090 -0.000000282 21 6 0.000066550 -0.000069793 0.000001704 22 1 0.000011001 -0.000005940 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346453 RMS 0.000090622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.015905013 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 20.69265 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711408 1.023394 0.379226 2 6 0 -2.384120 1.164250 -0.025747 3 1 0 0.337523 1.013421 1.411458 4 1 0 -3.420317 1.501825 0.052068 5 6 0 -2.150244 -0.207634 0.493399 6 6 0 2.093085 0.511877 0.250048 7 8 0 -2.024090 -0.565802 1.640056 8 8 0 3.091527 0.848957 0.837820 9 8 0 2.101578 -0.505145 -0.685157 10 8 0 -2.099101 -1.082811 -0.566015 11 6 0 3.363153 -1.192511 -0.896204 12 1 0 4.191208 -0.476114 -0.935141 13 1 0 3.507585 -1.907119 -0.080249 14 1 0 3.210006 -1.694224 -1.857117 15 6 0 -1.773740 -2.467181 -0.262335 16 1 0 -2.199582 -3.011927 -1.111038 17 1 0 -0.682542 -2.551371 -0.228634 18 1 0 -2.221880 -2.775427 0.688856 19 6 0 -0.012054 1.450621 -0.659502 20 1 0 0.383007 1.462618 -1.682888 21 6 0 -1.401116 1.918365 -0.525412 22 1 0 -1.586534 2.937371 -0.883813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.125082 0.000000 3 H 1.097904 3.081502 0.000000 4 H 4.172180 1.092573 4.025897 0.000000 5 C 3.117293 1.485355 2.919383 2.174882 0.000000 6 C 1.478975 4.532882 2.163889 5.605069 4.310772 7 O 3.405611 2.428498 2.850161 2.957404 1.207899 8 O 2.430166 5.552286 2.817916 6.591492 5.358281 9 O 2.324202 4.831479 3.132687 5.921381 4.422159 10 O 3.637106 2.328607 3.773821 2.967824 1.375103 11 C 3.683573 6.272414 4.398395 7.360308 5.770488 12 H 4.010623 6.837597 4.751435 7.926042 6.505907 13 H 4.076472 6.644431 4.561144 7.722321 5.935347 14 H 4.316211 6.543626 5.125045 7.604006 6.038805 15 C 4.332628 3.689963 4.401545 4.308488 2.412144 16 H 5.194089 4.318838 5.385473 4.818398 3.231208 17 H 3.884782 4.091744 4.054402 4.899245 2.858073 18 H 4.809479 4.007248 4.629046 4.487386 2.576217 19 C 1.335992 2.471912 2.145280 3.482127 2.941232 20 H 2.133794 3.239156 3.127112 4.180537 3.734077 21 C 2.466191 1.335908 2.755587 2.141066 2.473670 22 H 3.246400 2.125178 3.559755 2.509867 3.479302 6 7 8 9 10 6 C 0.000000 7 O 4.477124 0.000000 8 O 1.206643 5.367929 0.000000 9 O 1.381671 4.736183 2.265624 0.000000 10 O 4.558882 2.267085 5.713589 4.241886 0.000000 11 C 2.414934 5.987301 2.692250 1.452097 5.473325 12 H 2.604404 6.728270 2.471538 2.104730 6.330270 13 H 2.821603 5.946260 2.934605 2.075644 5.687739 14 H 3.248776 6.395258 3.707357 2.004000 5.497945 15 C 4.908121 2.701298 5.989819 4.364223 1.454153 16 H 5.718106 3.685491 6.833762 4.996529 2.007146 17 H 4.161337 3.038789 5.190679 3.485222 2.068123 18 H 5.442227 2.413782 6.433556 5.072906 2.110622 19 C 2.477929 3.660904 3.498027 2.879778 3.283715 20 H 2.750367 4.577178 3.750551 2.796613 3.726590 21 C 3.845645 3.353868 4.815172 4.262368 3.081540 22 H 4.550633 4.339769 5.404605 5.049015 4.065168 11 12 13 14 15 11 C 0.000000 12 H 1.095634 0.000000 13 H 1.094215 1.801653 0.000000 14 H 1.094772 1.815651 1.814149 0.000000 15 C 5.330501 6.324367 5.314058 5.289472 0.000000 16 H 5.856659 6.877753 5.903802 5.617528 1.094709 17 H 4.319699 5.344088 4.241962 4.305646 1.094959 18 H 6.017528 7.003706 5.845704 6.095603 1.095724 19 C 4.293507 4.632030 4.898756 4.658971 4.313983 20 H 4.068151 4.338226 4.866884 4.241219 4.702430 21 C 5.702043 6.097171 6.239218 6.007220 4.409202 22 H 6.446354 6.710948 7.075651 6.738382 5.443387 16 17 18 19 20 16 H 0.000000 17 H 1.814431 0.000000 18 H 1.815502 1.805977 0.000000 19 C 4.990340 4.080581 4.955894 0.000000 20 H 5.197916 4.400267 5.511046 1.097058 0.000000 21 C 5.028745 4.536844 4.917294 1.471821 2.174983 22 H 5.985116 5.601138 5.959280 2.177092 2.586988 21 22 21 C 0.000000 22 H 1.095995 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3535895 0.5566664 0.4656368 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0929205998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000015 0.000096 -0.000032 Rot= 1.000000 0.000007 -0.000009 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221998673755 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.81D-05 Max=9.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.46D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.86D-06 Max=1.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.60D-07 Max=5.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.17D-08 NDo= 69 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 0.000078251 -0.000058066 -0.000004931 2 6 0.000020767 0.000005403 0.000006745 3 1 0.000008703 -0.000001022 -0.000000216 4 1 0.000006532 0.000006566 0.000000032 5 6 -0.000111931 -0.000009079 0.000025722 6 6 0.000104743 0.000008731 -0.000009312 7 8 -0.000289873 -0.000023021 0.000027598 8 8 0.000093153 0.000068874 0.000025430 9 8 0.000260424 0.000073586 -0.000069363 10 8 -0.000171720 -0.000032077 0.000038811 11 6 0.000255669 0.000179151 -0.000072929 12 1 0.000007159 0.000017246 -0.000013972 13 1 0.000030579 0.000027040 -0.000008842 14 1 0.000022383 0.000009574 -0.000000040 15 6 -0.000335870 -0.000051897 0.000054967 16 1 -0.000023534 0.000002192 0.000002372 17 1 -0.000042804 -0.000014439 0.000014972 18 1 -0.000037152 0.000005078 -0.000008892 19 6 0.000048092 -0.000122266 -0.000006378 20 1 0.000001360 -0.000015819 0.000000015 21 6 0.000064409 -0.000069710 -0.000001382 22 1 0.000010660 -0.000006043 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335870 RMS 0.000086975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 17 Maximum DWI gradient std dev = 0.016548451 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 20.86951 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714332 1.021360 0.379144 2 6 0 -2.383434 1.164453 -0.025566 3 1 0 0.341432 1.013288 1.411690 4 1 0 -3.418692 1.505144 0.052112 5 6 0 -2.154390 -0.207947 0.494166 6 6 0 2.096922 0.512294 0.249782 7 8 0 -2.032037 -0.566517 1.641090 8 8 0 3.094230 0.850774 0.838755 9 8 0 2.108663 -0.502940 -0.687254 10 8 0 -2.104065 -1.083416 -0.565088 11 6 0 3.372570 -1.185856 -0.899083 12 1 0 4.197477 -0.466077 -0.941643 13 1 0 3.521882 -1.897807 -0.081681 14 1 0 3.219291 -1.690605 -1.858385 15 6 0 -1.786414 -2.469321 -0.260340 16 1 0 -2.211011 -3.011817 -1.111118 17 1 0 -0.695828 -2.558800 -0.221697 18 1 0 -2.240291 -2.775676 0.688738 19 6 0 -0.010278 1.446006 -0.659827 20 1 0 0.383797 1.455320 -1.683670 21 6 0 -1.398583 1.915825 -0.525581 22 1 0 -1.581855 2.935206 -0.884267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.127366 0.000000 3 H 1.097848 3.084388 0.000000 4 H 4.174073 1.092640 4.028511 0.000000 5 C 3.123138 1.485282 2.926156 2.174523 0.000000 6 C 1.478999 4.535936 2.163971 5.607746 4.318811 7 O 3.414147 2.428472 2.860378 2.956255 1.207881 8 O 2.429867 5.554300 2.816480 6.592811 5.365412 9 O 2.324834 4.837041 3.134903 5.927117 4.433553 10 O 3.642117 2.328529 3.779454 2.968134 1.375136 11 C 3.684005 6.278421 4.400421 7.366647 5.783142 12 H 4.011140 6.841507 4.753502 7.929646 6.517238 13 H 4.076302 6.652319 4.562883 7.731077 5.950403 14 H 4.316956 6.549894 5.127036 7.610889 6.050556 15 C 4.341374 3.689968 4.410440 4.307938 2.412157 16 H 5.200484 4.318494 5.392680 4.818146 3.231383 17 H 3.894497 4.092566 4.062472 4.899449 2.857687 18 H 4.821113 4.006911 4.641573 4.485459 2.576523 19 C 1.335980 2.472535 2.145256 3.482476 2.943548 20 H 2.133723 3.239056 3.127049 4.180232 3.735214 21 C 2.466375 1.335855 2.755947 2.140847 2.474174 22 H 3.245226 2.124962 3.558682 2.509154 3.479553 6 7 8 9 10 6 C 0.000000 7 O 4.488638 0.000000 8 O 1.206682 5.378760 0.000000 9 O 1.381620 4.750854 2.265522 0.000000 10 O 4.567121 2.267067 5.721375 4.254286 0.000000 11 C 2.414722 6.003818 2.691731 1.452139 5.487766 12 H 2.605577 6.744437 2.474079 2.104570 6.342895 13 H 2.819391 5.965424 2.929981 2.075948 5.705103 14 H 3.249130 6.409863 3.707939 2.003894 5.511752 15 C 4.922454 2.701191 6.004309 4.384123 1.454134 16 H 5.729720 3.685943 6.845962 5.013353 2.007067 17 H 4.177722 3.037206 5.207138 3.508343 2.068287 18 H 5.460297 2.414690 6.452190 5.096281 2.110541 19 C 2.477801 3.664965 3.498288 2.879072 3.284949 20 H 2.749969 4.580186 3.751606 2.793347 3.726373 21 C 3.845730 3.355257 4.814677 4.263489 3.081349 22 H 4.548623 4.340755 5.401799 5.047731 4.064960 11 12 13 14 15 11 C 0.000000 12 H 1.095611 0.000000 13 H 1.094219 1.801614 0.000000 14 H 1.094772 1.815690 1.814159 0.000000 15 C 5.354474 6.346976 5.341962 5.311990 0.000000 16 H 5.878390 6.897697 5.930162 5.638456 1.094718 17 H 4.346917 5.370497 4.271486 4.331359 1.094934 18 H 6.045900 7.031162 5.879357 6.121458 1.095722 19 C 4.292738 4.630408 4.898112 4.658862 4.317874 20 H 4.064990 4.334342 4.863888 4.238796 4.705156 21 C 5.702967 6.096101 6.241139 6.008949 4.410246 22 H 6.444354 6.706169 7.074624 6.737807 5.444267 16 17 18 19 20 16 H 0.000000 17 H 1.814408 0.000000 18 H 1.815517 1.805905 0.000000 19 C 4.991901 4.086613 4.961268 0.000000 20 H 5.197707 4.406372 5.515023 1.097104 0.000000 21 C 5.028374 4.539657 4.918661 1.471782 2.174882 22 H 5.984512 5.604298 5.960038 2.176682 2.587064 21 22 21 C 0.000000 22 H 1.096076 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3550678 0.5542838 0.4642324 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9015372688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000022 0.000096 -0.000037 Rot= 1.000000 0.000011 -0.000009 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222034968709 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.81D-05 Max=8.97D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.46D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.86D-06 Max=1.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.60D-07 Max=5.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.15D-08 NDo= 69 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 0.000076976 -0.000048677 -0.000004789 2 6 0.000020883 0.000003484 0.000004249 3 1 0.000008835 0.000000642 -0.000000526 4 1 0.000006441 0.000006091 -0.000000210 5 6 -0.000105897 -0.000009236 0.000023655 6 6 0.000100985 0.000009483 -0.000006817 7 8 -0.000269924 -0.000019857 0.000026309 8 8 0.000089413 0.000055861 0.000035650 9 8 0.000248542 0.000080918 -0.000071476 10 8 -0.000169460 -0.000034527 0.000038548 11 6 0.000241666 0.000174618 -0.000072826 12 1 0.000006628 0.000016376 -0.000013764 13 1 0.000028794 0.000026424 -0.000008836 14 1 0.000021126 0.000009394 0.000000004 15 6 -0.000325271 -0.000050718 0.000054684 16 1 -0.000022612 0.000001959 0.000002545 17 1 -0.000042018 -0.000013742 0.000014562 18 1 -0.000035676 0.000005140 -0.000008910 19 6 0.000046969 -0.000121459 -0.000007400 20 1 0.000000916 -0.000016492 0.000000453 21 6 0.000062354 -0.000069542 -0.000004346 22 1 0.000010329 -0.000006140 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325271 RMS 0.000083551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 17 Maximum DWI gradient std dev = 0.017189311 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 21.04636 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717348 1.019593 0.379090 2 6 0 -2.382720 1.164588 -0.025471 3 1 0 0.345534 1.013884 1.411985 4 1 0 -3.417036 1.508371 0.052038 5 6 0 -2.158463 -0.208280 0.494913 6 6 0 2.100768 0.512762 0.249611 7 8 0 -2.039725 -0.567159 1.642099 8 8 0 3.096920 0.852283 0.840019 9 8 0 2.115689 -0.500451 -0.689499 10 8 0 -2.109148 -1.084118 -0.564130 11 6 0 3.381808 -1.179110 -0.902068 12 1 0 4.203639 -0.456083 -0.948295 13 1 0 3.535904 -1.888352 -0.083193 14 1 0 3.228345 -1.686928 -1.859720 15 6 0 -1.799167 -2.471497 -0.258282 16 1 0 -2.222449 -3.011795 -1.111123 17 1 0 -0.709237 -2.566227 -0.214654 18 1 0 -2.258783 -2.775906 0.688654 19 6 0 -0.008498 1.441255 -0.660219 20 1 0 0.384487 1.447449 -1.684556 21 6 0 -1.396034 1.913196 -0.525871 22 1 0 -1.577145 2.932925 -0.884905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.129715 0.000000 3 H 1.097793 3.087452 0.000000 4 H 4.176003 1.092705 4.031241 0.000000 5 C 3.129118 1.485213 2.933378 2.174175 0.000000 6 C 1.479018 4.538966 2.164043 5.610387 4.326792 7 O 3.422634 2.428453 2.870907 2.955183 1.207861 8 O 2.429570 5.556354 2.814852 6.594164 5.372425 9 O 2.325462 4.842414 3.137339 5.932647 4.444837 10 O 3.647512 2.328449 3.785777 2.968373 1.375171 11 C 3.684428 6.284197 4.402616 7.372731 5.795574 12 H 4.011707 6.845312 4.755702 7.933123 6.528445 13 H 4.076040 6.659871 4.564756 7.739470 5.965121 14 H 4.317712 6.555888 5.129234 7.617470 6.062046 15 C 4.350494 3.689965 4.420114 4.307337 2.412166 16 H 5.207229 4.318160 5.400620 4.817872 3.231585 17 H 3.904584 4.093325 4.071325 4.899556 2.857210 18 H 4.833115 4.006598 4.654910 4.483510 2.576879 19 C 1.335970 2.473132 2.145231 3.482808 2.945785 20 H 2.133657 3.238828 3.126989 4.179838 3.736056 21 C 2.466549 1.335800 2.756284 2.140634 2.474663 22 H 3.243952 2.124757 3.557403 2.508469 3.479799 6 7 8 9 10 6 C 0.000000 7 O 4.499881 0.000000 8 O 1.206721 5.389181 0.000000 9 O 1.381576 4.765319 2.265420 0.000000 10 O 4.575543 2.267050 5.729261 4.266806 0.000000 11 C 2.414510 6.019991 2.691205 1.452178 5.502166 12 H 2.606857 6.760330 2.476835 2.104395 6.355571 13 H 2.817041 5.984131 2.925082 2.076267 5.722299 14 H 3.249515 6.424109 3.708565 2.003784 5.525465 15 C 4.936927 2.701077 6.018758 4.404210 1.454115 16 H 5.741455 3.686443 6.858116 5.030314 2.006982 17 H 4.194263 3.035457 5.223541 3.531730 2.068461 18 H 5.478484 2.415700 6.470721 5.119865 2.110452 19 C 2.477679 3.668826 3.498746 2.878064 3.286255 20 H 2.749593 4.582803 3.752998 2.789537 3.725909 21 C 3.845804 3.356574 4.814336 4.264348 3.081215 22 H 4.546577 4.341696 5.399196 5.046115 4.064795 11 12 13 14 15 11 C 0.000000 12 H 1.095587 0.000000 13 H 1.094223 1.801572 0.000000 14 H 1.094773 1.815729 1.814170 0.000000 15 C 5.378404 6.369591 5.369702 5.334419 0.000000 16 H 5.900012 6.917571 5.956291 5.659225 1.094727 17 H 4.374161 5.396970 4.300933 4.357059 1.094908 18 H 6.074243 7.058618 5.912859 6.147249 1.095719 19 C 4.291734 4.628712 4.897144 4.658485 4.321768 20 H 4.061408 4.330293 4.860386 4.235863 4.707519 21 C 5.703653 6.094937 6.242735 6.010402 4.411309 22 H 6.442076 6.701258 7.073240 6.736916 5.445156 16 17 18 19 20 16 H 0.000000 17 H 1.814386 0.000000 18 H 1.815533 1.805831 0.000000 19 C 4.993451 4.092612 4.966659 0.000000 20 H 5.197095 4.412078 5.518671 1.097151 0.000000 21 C 5.028023 4.542441 4.920070 1.471745 2.174793 22 H 5.983919 5.607421 5.960828 2.176285 2.587292 21 22 21 C 0.000000 22 H 1.096154 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3565502 0.5519188 0.4628510 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7119132407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000029 0.000097 -0.000041 Rot= 1.000000 0.000014 -0.000010 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222069899685 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.46D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.85D-06 Max=1.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.60D-07 Max=5.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.23D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.14D-08 NDo= 69 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 0.000075527 -0.000039795 -0.000004700 2 6 0.000020915 0.000001702 0.000001717 3 1 0.000008974 0.000002201 -0.000000965 4 1 0.000006336 0.000005640 -0.000000463 5 6 -0.000100191 -0.000009354 0.000021634 6 6 0.000097428 0.000010110 -0.000004371 7 8 -0.000251225 -0.000016745 0.000025111 8 8 0.000085640 0.000043223 0.000045158 9 8 0.000237054 0.000087847 -0.000073369 10 8 -0.000166940 -0.000036727 0.000038278 11 6 0.000228248 0.000170254 -0.000072887 12 1 0.000006155 0.000015576 -0.000013545 13 1 0.000027093 0.000025763 -0.000008836 14 1 0.000019920 0.000009247 -0.000000009 15 6 -0.000314701 -0.000049522 0.000054582 16 1 -0.000021717 0.000001716 0.000002725 17 1 -0.000041180 -0.000013057 0.000014168 18 1 -0.000034216 0.000005190 -0.000008877 19 6 0.000046011 -0.000120626 -0.000008109 20 1 0.000000475 -0.000017107 0.000001028 21 6 0.000060383 -0.000069310 -0.000007180 22 1 0.000010012 -0.000006227 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314701 RMS 0.000080354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 9 Maximum DWI gradient std dev = 0.017832598 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 21.22322 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720452 1.018096 0.379067 2 6 0 -2.381981 1.164655 -0.025472 3 1 0 0.349823 1.015213 1.412343 4 1 0 -3.415356 1.511502 0.051834 5 6 0 -2.162462 -0.208633 0.495637 6 6 0 2.104617 0.513277 0.249540 7 8 0 -2.047154 -0.567724 1.643085 8 8 0 3.099596 0.853470 0.841615 9 8 0 2.122647 -0.497675 -0.691894 10 8 0 -2.114340 -1.084917 -0.563141 11 6 0 3.390858 -1.172276 -0.905166 12 1 0 4.209690 -0.446139 -0.955085 13 1 0 3.549630 -1.878772 -0.084807 14 1 0 3.237159 -1.683177 -1.861140 15 6 0 -1.811973 -2.473703 -0.256153 16 1 0 -2.233878 -3.011868 -1.111034 17 1 0 -0.722745 -2.573635 -0.207509 18 1 0 -2.277322 -2.776112 0.688618 19 6 0 -0.006714 1.436373 -0.660675 20 1 0 0.385076 1.439009 -1.685536 21 6 0 -1.393471 1.910479 -0.526283 22 1 0 -1.572407 2.930528 -0.885734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.132128 0.000000 3 H 1.097740 3.090695 0.000000 4 H 4.177971 1.092768 4.034087 0.000000 5 C 3.135226 1.485147 2.941040 2.173838 0.000000 6 C 1.479031 4.541970 2.164106 5.612989 4.334706 7 O 3.431065 2.428441 2.881740 2.954190 1.207841 8 O 2.429275 5.558450 2.813031 6.595557 5.379314 9 O 2.326085 4.847591 3.139992 5.937963 4.455999 10 O 3.653281 2.328367 3.792779 2.968540 1.375209 11 C 3.684840 6.289736 4.404979 7.378554 5.807771 12 H 4.012322 6.849013 4.758029 7.936471 6.539520 13 H 4.075692 6.667082 4.566768 7.747494 5.979487 14 H 4.318474 6.561597 5.131637 7.623739 6.073267 15 C 4.359971 3.689956 4.430550 4.306687 2.412172 16 H 5.214315 4.317838 5.409281 4.817575 3.231814 17 H 3.915025 4.094022 4.080950 4.899567 2.856647 18 H 4.845460 4.006310 4.669026 4.481546 2.577282 19 C 1.335960 2.473704 2.145203 3.483125 2.947940 20 H 2.133596 3.238471 3.126932 4.179354 3.736602 21 C 2.466714 1.335746 2.756600 2.140425 2.475137 22 H 3.242579 2.124563 3.555918 2.507814 3.480040 6 7 8 9 10 6 C 0.000000 7 O 4.510846 0.000000 8 O 1.206759 5.399183 0.000000 9 O 1.381538 4.779568 2.265320 0.000000 10 O 4.584132 2.267032 5.737230 4.279426 0.000000 11 C 2.414301 6.035812 2.690673 1.452215 5.516503 12 H 2.608243 6.775940 2.479803 2.104204 6.368282 13 H 2.814560 6.002370 2.919920 2.076599 5.739300 14 H 3.249928 6.437995 3.709230 2.003668 5.539066 15 C 4.951510 2.700958 6.033133 4.424454 1.454096 16 H 5.753290 3.686988 6.870199 5.047391 2.006893 17 H 4.210926 3.033552 5.239848 3.555347 2.068645 18 H 5.496749 2.416808 6.489108 5.143618 2.110357 19 C 2.477563 3.672480 3.499402 2.876751 3.287629 20 H 2.749240 4.585023 3.754726 2.785179 3.725192 21 C 3.845868 3.357819 4.814153 4.264941 3.081137 22 H 4.544497 4.342588 5.396806 5.044162 4.064671 11 12 13 14 15 11 C 0.000000 12 H 1.095561 0.000000 13 H 1.094228 1.801527 0.000000 14 H 1.094774 1.815769 1.814182 0.000000 15 C 5.402256 6.392179 5.397230 5.356738 0.000000 16 H 5.921497 6.937352 5.982141 5.679817 1.094736 17 H 4.401393 5.423470 4.330252 4.382722 1.094883 18 H 6.102515 7.086032 5.946156 6.172946 1.095716 19 C 4.290491 4.626942 4.895854 4.657834 4.325656 20 H 4.057402 4.326085 4.856378 4.232405 4.709510 21 C 5.704098 6.093681 6.244003 6.011567 4.412389 22 H 6.439516 6.696218 7.071499 6.735696 5.446052 16 17 18 19 20 16 H 0.000000 17 H 1.814367 0.000000 18 H 1.815549 1.805754 0.000000 19 C 4.994991 4.098564 4.972050 0.000000 20 H 5.196083 4.417369 5.521976 1.097200 0.000000 21 C 5.027695 4.545192 4.921515 1.471712 2.174715 22 H 5.983341 5.610501 5.961646 2.175901 2.587673 21 22 21 C 0.000000 22 H 1.096230 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3580356 0.5495740 0.4614943 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5243112023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000036 0.000098 -0.000046 Rot= 1.000000 0.000018 -0.000011 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222103550580 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.91D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.46D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.85D-06 Max=1.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.60D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.86D-08 Max=1.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.12D-08 NDo= 69 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 0.000073925 -0.000031428 -0.000004687 2 6 0.000020871 0.000000052 -0.000000817 3 1 0.000009121 0.000003656 -0.000001534 4 1 0.000006218 0.000005213 -0.000000725 5 6 -0.000094813 -0.000009429 0.000019681 6 6 0.000094084 0.000010615 -0.000001982 7 8 -0.000233800 -0.000013704 0.000023999 8 8 0.000081801 0.000030968 0.000053930 9 8 0.000226009 0.000094381 -0.000075049 10 8 -0.000164179 -0.000038673 0.000038011 11 6 0.000215443 0.000166071 -0.000073083 12 1 0.000005744 0.000014849 -0.000013316 13 1 0.000025478 0.000025060 -0.000008830 14 1 0.000018769 0.000009125 -0.000000076 15 6 -0.000304202 -0.000048310 0.000054638 16 1 -0.000020853 0.000001465 0.000002906 17 1 -0.000040291 -0.000012390 0.000013792 18 1 -0.000032781 0.000005225 -0.000008792 19 6 0.000045213 -0.000119769 -0.000008528 20 1 0.000000038 -0.000017664 0.000001735 21 6 0.000058498 -0.000069007 -0.000009868 22 1 0.000009706 -0.000006308 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304202 RMS 0.000077383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 22 Maximum DWI gradient std dev = 0.018488485 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 21.40008 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723639 1.016870 0.379076 2 6 0 -2.381221 1.164654 -0.025575 3 1 0 0.354292 1.017273 1.412759 4 1 0 -3.413656 1.514533 0.051485 5 6 0 -2.166384 -0.209002 0.496335 6 6 0 2.108463 0.513835 0.249569 7 8 0 -2.054325 -0.568205 1.644047 8 8 0 3.102253 0.854323 0.843546 9 8 0 2.129527 -0.494613 -0.694439 10 8 0 -2.119627 -1.085811 -0.562120 11 6 0 3.399707 -1.165357 -0.908382 12 1 0 4.215627 -0.436253 -0.962002 13 1 0 3.563041 -1.869089 -0.086537 14 1 0 3.245724 -1.679339 -1.862658 15 6 0 -1.824807 -2.475937 -0.253946 16 1 0 -2.245276 -3.012041 -1.110839 17 1 0 -0.736325 -2.581012 -0.200266 18 1 0 -2.295868 -2.776286 0.688644 19 6 0 -0.004928 1.431364 -0.661190 20 1 0 0.385568 1.430009 -1.686601 21 6 0 -1.390898 1.907679 -0.526819 22 1 0 -1.567644 2.928017 -0.886755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.134603 0.000000 3 H 1.097687 3.094116 0.000000 4 H 4.179976 1.092830 4.037050 0.000000 5 C 3.141456 1.485085 2.949134 2.173512 0.000000 6 C 1.479039 4.544946 2.164158 5.615553 4.342546 7 O 3.439433 2.428435 2.892865 2.953275 1.207819 8 O 2.428983 5.560590 2.811023 6.596993 5.386070 9 O 2.326701 4.852565 3.142856 5.943059 4.467031 10 O 3.659410 2.328284 3.800446 2.968638 1.375248 11 C 3.685242 6.295032 4.407508 7.384110 5.819726 12 H 4.012984 6.852605 4.760477 7.939690 6.550454 13 H 4.075262 6.673946 4.568922 7.755143 5.993491 14 H 4.319240 6.567014 5.134243 7.629686 6.084213 15 C 4.369782 3.689940 4.441722 4.305994 2.412176 16 H 5.221727 4.317529 5.418641 4.817258 3.232067 17 H 3.925798 4.094657 4.091326 4.899487 2.856003 18 H 4.858115 4.006045 4.683885 4.479570 2.577730 19 C 1.335952 2.474249 2.145175 3.483425 2.950010 20 H 2.133541 3.237984 3.126877 4.178779 3.736847 21 C 2.466871 1.335692 2.756896 2.140222 2.475594 22 H 3.241109 2.124380 3.554229 2.507189 3.480276 6 7 8 9 10 6 C 0.000000 7 O 4.521525 0.000000 8 O 1.206797 5.408760 0.000000 9 O 1.381508 4.793594 2.265221 0.000000 10 O 4.592870 2.267014 5.745264 4.292124 0.000000 11 C 2.414094 6.051277 2.690138 1.452249 5.530757 12 H 2.609734 6.791259 2.482980 2.103999 6.381009 13 H 2.811955 6.020134 2.914508 2.076943 5.756077 14 H 3.250366 6.451520 3.709928 2.003549 5.552537 15 C 4.966173 2.700833 6.047400 4.444820 1.454077 16 H 5.765202 3.687573 6.882185 5.064556 2.006798 17 H 4.227677 3.031502 5.256021 3.579158 2.068838 18 H 5.515053 2.418007 6.507306 5.167500 2.110255 19 C 2.477451 3.675924 3.500255 2.875134 3.289064 20 H 2.748908 4.586846 3.756785 2.780278 3.724220 21 C 3.845921 3.358988 4.814132 4.265266 3.081116 22 H 4.542386 4.343431 5.394635 5.041870 4.064590 11 12 13 14 15 11 C 0.000000 12 H 1.095534 0.000000 13 H 1.094233 1.801480 0.000000 14 H 1.094774 1.815807 1.814195 0.000000 15 C 5.425997 6.414709 5.424499 5.378922 0.000000 16 H 5.942816 6.957018 6.007668 5.700211 1.094745 17 H 4.428574 5.449960 4.359393 4.408319 1.094858 18 H 6.130673 7.113364 5.979190 6.198522 1.095711 19 C 4.289010 4.625102 4.894244 4.656902 4.329528 20 H 4.052972 4.321727 4.851864 4.228419 4.711122 21 C 5.704300 6.092333 6.244945 6.012439 4.413483 22 H 6.436673 6.691053 7.069406 6.734139 5.446954 16 17 18 19 20 16 H 0.000000 17 H 1.814350 0.000000 18 H 1.815566 1.805676 0.000000 19 C 4.996518 4.104456 4.977426 0.000000 20 H 5.194675 4.422231 5.524925 1.097250 0.000000 21 C 5.027393 4.547906 4.922992 1.471680 2.174648 22 H 5.982782 5.613534 5.962488 2.175530 2.588208 21 22 21 C 0.000000 22 H 1.096304 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3595229 0.5472517 0.4601642 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.3389888700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000042 0.000099 -0.000051 Rot= 1.000000 0.000021 -0.000011 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222136005039 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.45D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.85D-06 Max=1.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.61D-07 Max=5.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-08 Max=1.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.10D-08 NDo= 69 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 0.000072176 -0.000023575 -0.000004766 2 6 0.000020753 -0.000001473 -0.000003312 3 1 0.000009275 0.000005001 -0.000002230 4 1 0.000006091 0.000004813 -0.000000989 5 6 -0.000089775 -0.000009453 0.000017814 6 6 0.000090989 0.000011002 0.000000331 7 8 -0.000217653 -0.000010747 0.000022962 8 8 0.000077869 0.000019110 0.000061951 9 8 0.000215452 0.000100526 -0.000076518 10 8 -0.000161185 -0.000040362 0.000037755 11 6 0.000203276 0.000162071 -0.000073377 12 1 0.000005394 0.000014193 -0.000013077 13 1 0.000023954 0.000024319 -0.000008815 14 1 0.000017673 0.000009025 -0.000000195 15 6 -0.000293814 -0.000047084 0.000054825 16 1 -0.000020022 0.000001210 0.000003087 17 1 -0.000039356 -0.000011742 0.000013433 18 1 -0.000031377 0.000005245 -0.000008658 19 6 0.000044562 -0.000118892 -0.000008678 20 1 -0.000000394 -0.000018161 0.000002565 21 6 0.000056700 -0.000068647 -0.000012408 22 1 0.000009413 -0.000006380 -0.000001699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293814 RMS 0.000074635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 9 Maximum DWI gradient std dev = 0.019159017 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 21.57694 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726903 1.015915 0.379118 2 6 0 -2.380441 1.164586 -0.025784 3 1 0 0.358932 1.020059 1.413229 4 1 0 -3.411942 1.517461 0.050981 5 6 0 -2.170229 -0.209387 0.497006 6 6 0 2.112301 0.514432 0.249699 7 8 0 -2.061242 -0.568600 1.644987 8 8 0 3.104887 0.854832 0.845811 9 8 0 2.136320 -0.491267 -0.697135 10 8 0 -2.124996 -1.086799 -0.561069 11 6 0 3.408349 -1.158360 -0.911721 12 1 0 4.221447 -0.426430 -0.969032 13 1 0 3.576119 -1.859326 -0.088400 14 1 0 3.254036 -1.675400 -1.864291 15 6 0 -1.837641 -2.478193 -0.251656 16 1 0 -2.256623 -3.012317 -1.110524 17 1 0 -0.749946 -2.588343 -0.192929 18 1 0 -2.314383 -2.776422 0.688742 19 6 0 -0.003143 1.426235 -0.661757 20 1 0 0.385965 1.420461 -1.687736 21 6 0 -1.388316 1.904798 -0.527481 22 1 0 -1.562860 2.925396 -0.887972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.137138 0.000000 3 H 1.097636 3.097712 0.000000 4 H 4.182016 1.092889 4.040126 0.000000 5 C 3.147798 1.485026 2.957644 2.173198 0.000000 6 C 1.479041 4.547892 2.164200 5.618079 4.350303 7 O 3.447733 2.428436 2.904272 2.952439 1.207796 8 O 2.428695 5.562774 2.808831 6.598476 5.392687 9 O 2.327310 4.857334 3.145926 5.947930 4.477923 10 O 3.665881 2.328201 3.808754 2.968670 1.375290 11 C 3.685633 6.300084 4.410198 7.389396 5.831432 12 H 4.013690 6.856091 4.763036 7.942780 6.561242 13 H 4.074754 6.680463 4.571219 7.762417 6.007123 14 H 4.320007 6.572135 5.137048 7.635305 6.094881 15 C 4.379903 3.689918 4.453600 4.305260 2.412176 16 H 5.229446 4.317235 5.428675 4.816923 3.232342 17 H 3.936876 4.095232 4.102428 4.899320 2.855284 18 H 4.871048 4.005803 4.699443 4.477589 2.578219 19 C 1.335946 2.474767 2.145145 3.483709 2.951992 20 H 2.133491 3.237370 3.126826 4.178115 3.736794 21 C 2.467020 1.335637 2.757172 2.140025 2.476033 22 H 3.239544 2.124208 3.552340 2.506595 3.480506 6 7 8 9 10 6 C 0.000000 7 O 4.531914 0.000000 8 O 1.206834 5.417908 0.000000 9 O 1.381485 4.807394 2.265124 0.000000 10 O 4.601736 2.266997 5.753340 4.304880 0.000000 11 C 2.413891 6.066383 2.689600 1.452281 5.544907 12 H 2.611325 6.806282 2.486361 2.103779 6.393736 13 H 2.809235 6.037420 2.908859 2.077299 5.772602 14 H 3.250826 6.464690 3.710656 2.003425 5.565863 15 C 4.980884 2.700703 6.061524 4.465277 1.454059 16 H 5.777167 3.688193 6.894046 5.081784 2.006700 17 H 4.244477 3.029322 5.272018 3.603121 2.069039 18 H 5.533354 2.419289 6.525271 5.191469 2.110147 19 C 2.477345 3.679159 3.501302 2.873215 3.290554 20 H 2.748596 4.588271 3.759166 2.774839 3.722991 21 C 3.845965 3.360081 4.814274 4.265321 3.081150 22 H 4.540248 4.344223 5.392690 5.039239 4.064551 11 12 13 14 15 11 C 0.000000 12 H 1.095506 0.000000 13 H 1.094239 1.801430 0.000000 14 H 1.094775 1.815846 1.814210 0.000000 15 C 5.449593 6.437151 5.451464 5.400949 0.000000 16 H 5.963940 6.976547 6.032827 5.720391 1.094754 17 H 4.455663 5.476399 4.388307 4.433823 1.094834 18 H 6.158675 7.140570 6.011908 6.223947 1.095706 19 C 4.287294 4.623196 4.892318 4.655689 4.333374 20 H 4.048125 4.317228 4.846851 4.223902 4.712351 21 C 5.704259 6.090898 6.245562 6.013012 4.414588 22 H 6.433548 6.685770 7.066965 6.732236 5.447860 16 17 18 19 20 16 H 0.000000 17 H 1.814334 0.000000 18 H 1.815583 1.805597 0.000000 19 C 4.998031 4.110274 4.982771 0.000000 20 H 5.192876 4.426652 5.527509 1.097302 0.000000 21 C 5.027119 4.550578 4.924492 1.471651 2.174592 22 H 5.982247 5.616514 5.963350 2.175172 2.588894 21 22 21 C 0.000000 22 H 1.096375 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3610112 0.5449543 0.4588622 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.1561919667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000048 0.000100 -0.000056 Rot= 1.000000 0.000025 -0.000012 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222167345437 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.84D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.45D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.85D-06 Max=1.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.61D-07 Max=5.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.06D-07 Max=9.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-08 Max=1.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=2.07D-08 NDo= 69 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 0.000070305 -0.000016250 -0.000004948 2 6 0.000020570 -0.000002870 -0.000005744 3 1 0.000009436 0.000006235 -0.000003044 4 1 0.000005956 0.000004437 -0.000001252 5 6 -0.000085073 -0.000009428 0.000016052 6 6 0.000088148 0.000011283 0.000002561 7 8 -0.000202789 -0.000007886 0.000021995 8 8 0.000073820 0.000007664 0.000069197 9 8 0.000205422 0.000106278 -0.000077774 10 8 -0.000157978 -0.000041798 0.000037514 11 6 0.000191764 0.000158257 -0.000073739 12 1 0.000005104 0.000013610 -0.000012829 13 1 0.000022520 0.000023547 -0.000008784 14 1 0.000016637 0.000008943 -0.000000361 15 6 -0.000283575 -0.000045845 0.000055120 16 1 -0.000019224 0.000000954 0.000003264 17 1 -0.000038377 -0.000011117 0.000013093 18 1 -0.000030013 0.000005249 -0.000008478 19 6 0.000044047 -0.000117991 -0.000008583 20 1 -0.000000820 -0.000018597 0.000003504 21 6 0.000054988 -0.000068230 -0.000014791 22 1 0.000009132 -0.000006446 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283575 RMS 0.000072106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 9 Maximum DWI gradient std dev = 0.019881242 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 21.75379 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730237 1.015226 0.379191 2 6 0 -2.379647 1.164453 -0.026105 3 1 0 0.363735 1.023557 1.413745 4 1 0 -3.410218 1.520284 0.050314 5 6 0 -2.173997 -0.209783 0.497649 6 6 0 2.116124 0.515061 0.249928 7 8 0 -2.067912 -0.568906 1.645904 8 8 0 3.107492 0.854987 0.848406 9 8 0 2.143019 -0.487639 -0.699980 10 8 0 -2.130432 -1.087877 -0.559987 11 6 0 3.416778 -1.151287 -0.915185 12 1 0 4.227149 -0.416679 -0.976157 13 1 0 3.588853 -1.849504 -0.090408 14 1 0 3.262093 -1.671347 -1.866049 15 6 0 -1.850451 -2.480466 -0.249278 16 1 0 -2.267896 -3.012701 -1.110076 17 1 0 -0.763582 -2.595613 -0.185504 18 1 0 -2.332829 -2.776515 0.688925 19 6 0 -0.001360 1.420993 -0.662373 20 1 0 0.386270 1.410382 -1.688930 21 6 0 -1.385730 1.901842 -0.528267 22 1 0 -1.558061 2.922668 -0.889383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.139732 0.000000 3 H 1.097587 3.101478 0.000000 4 H 4.184090 1.092946 4.043315 0.000000 5 C 3.154245 1.484970 2.966554 2.172897 0.000000 6 C 1.479039 4.550809 2.164233 5.620566 4.357970 7 O 3.455963 2.428441 2.915946 2.951679 1.207772 8 O 2.428411 5.565001 2.806462 6.600009 5.399157 9 O 2.327910 4.861896 3.149191 5.952574 4.488669 10 O 3.672673 2.328117 3.817674 2.968640 1.375333 11 C 3.686013 6.304892 4.413042 7.394413 5.842884 12 H 4.014438 6.859470 4.765698 7.945743 6.571878 13 H 4.074173 6.686633 4.573658 7.769316 6.020377 14 H 4.320772 6.576959 5.140043 7.640595 6.105269 15 C 4.390306 3.689890 4.466144 4.304489 2.412174 16 H 5.237453 4.316955 5.439350 4.816571 3.232637 17 H 3.948231 4.095750 4.114223 4.899071 2.854497 18 H 4.884221 4.005583 4.715652 4.475609 2.578746 19 C 1.335940 2.475258 2.145115 3.483976 2.953885 20 H 2.133445 3.236629 3.126778 4.177363 3.736446 21 C 2.467161 1.335582 2.757430 2.139835 2.476455 22 H 3.237888 2.124046 3.550256 2.506032 3.480731 6 7 8 9 10 6 C 0.000000 7 O 4.542014 0.000000 8 O 1.206871 5.426628 0.000000 9 O 1.381469 4.820967 2.265028 0.000000 10 O 4.610705 2.266979 5.761436 4.317669 0.000000 11 C 2.413692 6.081133 2.689061 1.452309 5.558932 12 H 2.613016 6.821010 2.489939 2.103545 6.406445 13 H 2.806409 6.054231 2.902991 2.077664 5.788851 14 H 3.251305 6.477511 3.711406 2.003299 5.579028 15 C 4.995608 2.700568 6.075472 4.485788 1.454040 16 H 5.789157 3.688842 6.905755 5.099048 2.006599 17 H 4.261290 3.027024 5.287799 3.627198 2.069247 18 H 5.551610 2.420647 6.542961 5.215480 2.110034 19 C 2.477245 3.682184 3.502539 2.871002 3.292091 20 H 2.748302 4.589304 3.761860 2.768876 3.721505 21 C 3.846001 3.361099 4.814580 4.265111 3.081235 22 H 4.538087 4.344965 5.390974 5.036275 4.064552 11 12 13 14 15 11 C 0.000000 12 H 1.095476 0.000000 13 H 1.094246 1.801378 0.000000 14 H 1.094775 1.815884 1.814225 0.000000 15 C 5.473011 6.459473 5.478081 5.422797 0.000000 16 H 5.984844 6.995918 6.057578 5.740339 1.094763 17 H 4.482624 5.502752 4.416945 4.459210 1.094811 18 H 6.186478 7.167610 6.044256 6.249195 1.095701 19 C 4.285348 4.621232 4.890084 4.654195 4.337185 20 H 4.042872 4.312603 4.841350 4.218861 4.713196 21 C 5.703979 6.089380 6.245862 6.013285 4.415702 22 H 6.430147 6.680375 7.064185 6.729988 5.448769 16 17 18 19 20 16 H 0.000000 17 H 1.814320 0.000000 18 H 1.815600 1.805516 0.000000 19 C 4.999527 4.116007 4.988069 0.000000 20 H 5.190696 4.430626 5.529720 1.097356 0.000000 21 C 5.026872 4.553202 4.926010 1.471625 2.174547 22 H 5.981737 5.619436 5.964228 2.174828 2.589731 21 22 21 C 0.000000 22 H 1.096444 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3624993 0.5426841 0.4575895 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9761454580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000053 0.000101 -0.000061 Rot= 1.000000 0.000029 -0.000013 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222197651813 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.45D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.84D-06 Max=1.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.61D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.30D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-08 Max=1.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=2.04D-08 NDo= 69 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 0.000068345 -0.000009468 -0.000005234 2 6 0.000020326 -0.000004135 -0.000008089 3 1 0.000009603 0.000007354 -0.000003965 4 1 0.000005815 0.000004088 -0.000001510 5 6 -0.000080702 -0.000009363 0.000014413 6 6 0.000085563 0.000011464 0.000004704 7 8 -0.000189197 -0.000005130 0.000021090 8 8 0.000069636 -0.000003345 0.000075653 9 8 0.000195949 0.000111633 -0.000078818 10 8 -0.000154574 -0.000042984 0.000037294 11 6 0.000180926 0.000154630 -0.000074139 12 1 0.000004869 0.000013095 -0.000012574 13 1 0.000021179 0.000022752 -0.000008734 14 1 0.000015660 0.000008872 -0.000000569 15 6 -0.000273520 -0.000044599 0.000055500 16 1 -0.000018459 0.000000701 0.000003434 17 1 -0.000037361 -0.000010515 0.000012773 18 1 -0.000028692 0.000005237 -0.000008258 19 6 0.000043649 -0.000117058 -0.000008273 20 1 -0.000001236 -0.000018966 0.000004535 21 6 0.000053360 -0.000067759 -0.000017005 22 1 0.000008862 -0.000006503 -0.000002228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273520 RMS 0.000069786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 17 Maximum DWI gradient std dev = 0.020677281 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 21.93065 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733636 1.014798 0.379294 2 6 0 -2.378841 1.164257 -0.026539 3 1 0 0.368687 1.027746 1.414299 4 1 0 -3.408489 1.523003 0.049478 5 6 0 -2.177690 -0.210189 0.498262 6 6 0 2.119926 0.515718 0.250254 7 8 0 -2.074346 -0.569119 1.646801 8 8 0 3.110063 0.854785 0.851325 9 8 0 2.149621 -0.483737 -0.702971 10 8 0 -2.135917 -1.089041 -0.558874 11 6 0 3.424990 -1.144146 -0.918775 12 1 0 4.232733 -0.407002 -0.983363 13 1 0 3.601231 -1.839645 -0.092572 14 1 0 3.269895 -1.667172 -1.867944 15 6 0 -1.863208 -2.482750 -0.246809 16 1 0 -2.279074 -3.013192 -1.109486 17 1 0 -0.777201 -2.602808 -0.177995 18 1 0 -2.351169 -2.776561 0.689202 19 6 0 0.000419 1.415647 -0.663030 20 1 0 0.386485 1.399797 -1.690168 21 6 0 -1.383141 1.898814 -0.529175 22 1 0 -1.553250 2.919838 -0.890987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.142380 0.000000 3 H 1.097538 3.105408 0.000000 4 H 4.186197 1.093001 4.046613 0.000000 5 C 3.160785 1.484917 2.975843 2.172608 0.000000 6 C 1.479031 4.553693 2.164257 5.623015 4.365541 7 O 3.464121 2.428452 2.927874 2.950992 1.207747 8 O 2.428132 5.567270 2.803926 6.601590 5.405475 9 O 2.328501 4.866253 3.152640 5.956993 4.499267 10 O 3.679759 2.328035 3.827171 2.968553 1.375377 11 C 3.686382 6.309459 4.416032 7.399164 5.854083 12 H 4.015225 6.862746 4.768452 7.948582 6.582361 13 H 4.073525 6.692463 4.576236 7.775844 6.033253 14 H 4.321534 6.581489 5.143220 7.645557 6.115383 15 C 4.400959 3.689859 4.479310 4.303688 2.412169 16 H 5.245721 4.316690 5.450625 4.816206 3.232949 17 H 3.959832 4.096214 4.126667 4.898748 2.853650 18 H 4.897598 4.005383 4.732455 4.473636 2.579305 19 C 1.335936 2.475722 2.145084 3.484228 2.955689 20 H 2.133404 3.235764 3.126732 4.176526 3.735810 21 C 2.467295 1.335528 2.757672 2.139650 2.476858 22 H 3.236145 2.123896 3.547985 2.505500 3.480949 6 7 8 9 10 6 C 0.000000 7 O 4.551828 0.000000 8 O 1.206907 5.434923 0.000000 9 O 1.381460 4.834317 2.264934 0.000000 10 O 4.619755 2.266961 5.769526 4.330472 0.000000 11 C 2.413498 6.095534 2.688523 1.452335 5.572813 12 H 2.614800 6.835444 2.493707 2.103299 6.419118 13 H 2.803486 6.070571 2.896919 2.078039 5.804800 14 H 3.251800 6.489998 3.712174 2.003171 5.592021 15 C 5.010313 2.700430 6.089209 4.506321 1.454022 16 H 5.801147 3.689516 6.917285 5.116321 2.006496 17 H 4.278078 3.024625 5.303326 3.651349 2.069460 18 H 5.569782 2.422071 6.560337 5.239494 2.109917 19 C 2.477149 3.685006 3.503959 2.868506 3.293667 20 H 2.748027 4.589955 3.764852 2.762409 3.719765 21 C 3.846030 3.362043 4.815046 4.264641 3.081368 22 H 4.535906 4.345657 5.389489 5.032984 4.064592 11 12 13 14 15 11 C 0.000000 12 H 1.095446 0.000000 13 H 1.094253 1.801324 0.000000 14 H 1.094775 1.815921 1.814242 0.000000 15 C 5.496220 6.481647 5.504314 5.444447 0.000000 16 H 6.005502 7.015110 6.081884 5.760043 1.094772 17 H 4.509419 5.528981 4.445265 4.484455 1.094788 18 H 6.214047 7.194446 6.076187 6.274241 1.095694 19 C 4.283180 4.619215 4.887555 4.652426 4.340950 20 H 4.037228 4.307868 4.835379 4.213307 4.713658 21 C 5.703466 6.087785 6.245852 6.013262 4.416820 22 H 6.426478 6.674878 7.061078 6.727395 5.449678 16 17 18 19 20 16 H 0.000000 17 H 1.814308 0.000000 18 H 1.815618 1.805435 0.000000 19 C 5.001003 4.121642 4.993306 0.000000 20 H 5.188147 4.434149 5.531556 1.097411 0.000000 21 C 5.026655 4.555776 4.927540 1.471600 2.174512 22 H 5.981255 5.622297 5.965118 2.174498 2.590712 21 22 21 C 0.000000 22 H 1.096510 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3639863 0.5404429 0.4563472 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.7990458808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000057 0.000102 -0.000066 Rot= 1.000000 0.000032 -0.000014 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222227000676 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.45D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.84D-06 Max=1.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.61D-07 Max=5.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.88D-08 Max=1.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.01D-08 NDo= 69 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 0.000066306 -0.000003237 -0.000005623 2 6 0.000020028 -0.000005284 -0.000010319 3 1 0.000009771 0.000008353 -0.000004973 4 1 0.000005671 0.000003763 -0.000001760 5 6 -0.000076663 -0.000009244 0.000012905 6 6 0.000083243 0.000011542 0.000006742 7 8 -0.000176851 -0.000002486 0.000020240 8 8 0.000065316 -0.000013893 0.000081309 9 8 0.000187052 0.000116582 -0.000079647 10 8 -0.000150992 -0.000043937 0.000037093 11 6 0.000170773 0.000151186 -0.000074545 12 1 0.000004685 0.000012645 -0.000012315 13 1 0.000019929 0.000021944 -0.000008667 14 1 0.000014746 0.000008812 -0.000000810 15 6 -0.000263677 -0.000043342 0.000055942 16 1 -0.000017726 0.000000453 0.000003597 17 1 -0.000036318 -0.000009939 0.000012471 18 1 -0.000027419 0.000005211 -0.000008004 19 6 0.000043350 -0.000116080 -0.000007770 20 1 -0.000001638 -0.000019266 0.000005638 21 6 0.000051812 -0.000067231 -0.000019042 22 1 0.000008603 -0.000006553 -0.000002462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263677 RMS 0.000067666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 19 Maximum DWI gradient std dev = 0.021576506 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 22.10751 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737091 1.014621 0.379423 2 6 0 -2.378027 1.164001 -0.027087 3 1 0 0.373778 1.032598 1.414879 4 1 0 -3.406760 1.525617 0.048468 5 6 0 -2.181308 -0.210602 0.498845 6 6 0 2.123702 0.516397 0.250674 7 8 0 -2.080556 -0.569239 1.647680 8 8 0 3.112594 0.854221 0.854558 9 8 0 2.156121 -0.479570 -0.706106 10 8 0 -2.141435 -1.090286 -0.557732 11 6 0 3.432986 -1.136942 -0.922489 12 1 0 4.238203 -0.397405 -0.990631 13 1 0 3.613249 -1.829769 -0.094899 14 1 0 3.277449 -1.662866 -1.869983 15 6 0 -1.875888 -2.485039 -0.244244 16 1 0 -2.290139 -3.013792 -1.108744 17 1 0 -0.790778 -2.609916 -0.170408 18 1 0 -2.369369 -2.776553 0.689580 19 6 0 0.002192 1.410205 -0.663723 20 1 0 0.386616 1.388733 -1.691436 21 6 0 -1.380555 1.895721 -0.530202 22 1 0 -1.548433 2.916911 -0.892778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.145080 0.000000 3 H 1.097491 3.109495 0.000000 4 H 4.188335 1.093054 4.050014 0.000000 5 C 3.167410 1.484868 2.985486 2.172332 0.000000 6 C 1.479018 4.556545 2.164271 5.625426 4.373011 7 O 3.472207 2.428467 2.940039 2.950375 1.207722 8 O 2.427858 5.569577 2.801231 6.603221 5.411634 9 O 2.329082 4.870409 3.156259 5.961191 4.509716 10 O 3.687113 2.327953 3.837202 2.968413 1.375423 11 C 3.686739 6.313791 4.419156 7.403654 5.865031 12 H 4.016049 6.865924 4.771286 7.951302 6.592690 13 H 4.072815 6.697958 4.578946 7.782011 6.045753 14 H 4.322289 6.585730 5.146566 7.650197 6.125230 15 C 4.411830 3.689823 4.493045 4.302861 2.412163 16 H 5.254224 4.316440 5.462453 4.815830 3.233274 17 H 3.971645 4.096626 4.139713 4.898357 2.852750 18 H 4.911140 4.005203 4.749794 4.471674 2.579894 19 C 1.335934 2.476159 2.145052 3.484464 2.957406 20 H 2.133366 3.234782 3.126690 4.175608 3.734894 21 C 2.467424 1.335474 2.757898 2.139472 2.477244 22 H 3.234320 2.123757 3.545534 2.505000 3.481161 6 7 8 9 10 6 C 0.000000 7 O 4.561361 0.000000 8 O 1.206943 5.442802 0.000000 9 O 1.381459 4.847450 2.264843 0.000000 10 O 4.628859 2.266944 5.777585 4.343267 0.000000 11 C 2.413310 6.109598 2.687988 1.452358 5.586536 12 H 2.616675 6.849593 2.497656 2.103039 6.431739 13 H 2.800476 6.086455 2.890662 2.078422 5.820433 14 H 3.252307 6.502168 3.712954 2.003042 5.604833 15 C 5.024965 2.700288 6.102703 4.526844 1.454004 16 H 5.813109 3.690208 6.928608 5.133578 2.006391 17 H 4.294802 3.022140 5.318563 3.675535 2.069679 18 H 5.587830 2.423552 6.577360 5.263471 2.109796 19 C 2.477059 3.687631 3.505553 2.865738 3.295273 20 H 2.747768 4.590238 3.768123 2.755463 3.717776 21 C 3.846052 3.362915 4.815669 4.263921 3.081547 22 H 4.533710 4.346300 5.388232 5.029378 4.064669 11 12 13 14 15 11 C 0.000000 12 H 1.095415 0.000000 13 H 1.094262 1.801269 0.000000 14 H 1.094775 1.815957 1.814261 0.000000 15 C 5.519196 6.503647 5.530128 5.465883 0.000000 16 H 6.025895 7.034109 6.105717 5.779491 1.094780 17 H 4.536017 5.555054 4.473230 4.509537 1.094765 18 H 6.241347 7.221044 6.107662 6.299065 1.095688 19 C 4.280802 4.617155 4.884745 4.650391 4.344661 20 H 4.031214 4.303039 4.828960 4.207262 4.713746 21 C 5.702728 6.086121 6.245546 6.012949 4.417939 22 H 6.422550 6.669290 7.057659 6.724464 5.450586 16 17 18 19 20 16 H 0.000000 17 H 1.814298 0.000000 18 H 1.815635 1.805353 0.000000 19 C 5.002456 4.127170 4.998468 0.000000 20 H 5.185245 4.437226 5.533020 1.097469 0.000000 21 C 5.026467 4.558295 4.929074 1.471578 2.174487 22 H 5.980803 5.625093 5.966015 2.174182 2.591833 21 22 21 C 0.000000 22 H 1.096574 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3654717 0.5382323 0.4551359 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6250537575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000061 0.000103 -0.000070 Rot= 1.000000 0.000036 -0.000014 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222255463826 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.71D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.44D-05 Max=1.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.84D-06 Max=1.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.62D-07 Max=5.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.88D-08 Max=1.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=1.98D-08 NDo= 69 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 0.000064227 0.000002425 -0.000006104 2 6 0.000019681 -0.000006299 -0.000012420 3 1 0.000009937 0.000009230 -0.000006048 4 1 0.000005523 0.000003464 -0.000001999 5 6 -0.000072941 -0.000009089 0.000011533 6 6 0.000081168 0.000011534 0.000008673 7 8 -0.000165718 0.000000040 0.000019444 8 8 0.000060859 -0.000023952 0.000086159 9 8 0.000178749 0.000121106 -0.000080259 10 8 -0.000147252 -0.000044663 0.000036912 11 6 0.000161306 0.000147922 -0.000074931 12 1 0.000004545 0.000012254 -0.000012051 13 1 0.000018771 0.000021134 -0.000008581 14 1 0.000013896 0.000008758 -0.000001077 15 6 -0.000254070 -0.000042083 0.000056424 16 1 -0.000017024 0.000000216 0.000003751 17 1 -0.000035254 -0.000009388 0.000012189 18 1 -0.000026196 0.000005172 -0.000007723 19 6 0.000043123 -0.000115039 -0.000007112 20 1 -0.000002024 -0.000019493 0.000006786 21 6 0.000050336 -0.000066653 -0.000020894 22 1 0.000008356 -0.000006595 -0.000002671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254070 RMS 0.000065728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 21 Maximum DWI gradient std dev = 0.022597124 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 22.28437 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740595 1.014684 0.379576 2 6 0 -2.377208 1.163687 -0.027748 3 1 0 0.378993 1.038078 1.415473 4 1 0 -3.405036 1.528129 0.047285 5 6 0 -2.184854 -0.211018 0.499399 6 6 0 2.127446 0.517089 0.251181 7 8 0 -2.086557 -0.569265 1.648540 8 8 0 3.115079 0.853298 0.858090 9 8 0 2.162517 -0.475148 -0.709380 10 8 0 -2.146969 -1.091606 -0.556559 11 6 0 3.440768 -1.129681 -0.926325 12 1 0 4.243562 -0.387888 -0.997946 13 1 0 3.624908 -1.819893 -0.097393 14 1 0 3.284760 -1.658421 -1.872172 15 6 0 -1.888468 -2.487328 -0.241582 16 1 0 -2.301070 -3.014497 -1.107846 17 1 0 -0.804285 -2.616924 -0.162747 18 1 0 -2.387398 -2.776489 0.690067 19 6 0 0.003956 1.404678 -0.664446 20 1 0 0.386666 1.377225 -1.692720 21 6 0 -1.377973 1.892568 -0.531342 22 1 0 -1.543615 2.913894 -0.894750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.147827 0.000000 3 H 1.097446 3.113729 0.000000 4 H 4.190501 1.093104 4.053512 0.000000 5 C 3.174108 1.484822 2.995454 2.172068 0.000000 6 C 1.479000 4.559364 2.164277 5.627800 4.380375 7 O 3.480223 2.428486 2.952423 2.949824 1.207696 8 O 2.427590 5.571918 2.798390 6.604900 5.417631 9 O 2.329653 4.874372 3.160034 5.965174 4.520017 10 O 3.694703 2.327874 3.847720 2.968226 1.375470 11 C 3.687086 6.317897 4.422404 7.407894 5.875734 12 H 4.016908 6.869008 4.774188 7.953910 6.602868 13 H 4.072049 6.703133 4.581782 7.787829 6.057886 14 H 4.323035 6.589695 5.150069 7.654527 6.134820 15 C 4.422883 3.689784 4.507293 4.302013 2.412154 16 H 5.262932 4.316206 5.474782 4.815446 3.233611 17 H 3.983635 4.096991 4.153307 4.897906 2.851806 18 H 4.924809 4.005041 4.767605 4.469730 2.580508 19 C 1.335933 2.476571 2.145021 3.484684 2.959037 20 H 2.133333 3.233687 3.126650 4.174613 3.733714 21 C 2.467547 1.335420 2.758111 2.139301 2.477612 22 H 3.232418 2.123627 3.542914 2.504528 3.481366 6 7 8 9 10 6 C 0.000000 7 O 4.570623 0.000000 8 O 1.206977 5.450276 0.000000 9 O 1.381464 4.860378 2.264753 0.000000 10 O 4.637992 2.266926 5.785589 4.356036 0.000000 11 C 2.413128 6.123342 2.687455 1.452378 5.600088 12 H 2.618635 6.863468 2.501777 2.102768 6.444295 13 H 2.797389 6.101900 2.884237 2.078811 5.835735 14 H 3.252823 6.514041 3.713739 2.002911 5.617455 15 C 5.039534 2.700143 6.115925 4.547327 1.453986 16 H 5.825017 3.690914 6.939699 5.150795 2.006284 17 H 4.311429 3.019585 5.333476 3.699720 2.069900 18 H 5.605720 2.425081 6.594001 5.287377 2.109672 19 C 2.476974 3.690068 3.507310 2.862718 3.296900 20 H 2.747526 4.590171 3.771653 2.748070 3.715548 21 C 3.846069 3.363718 4.816443 4.262962 3.081767 22 H 4.531503 4.346896 5.387201 5.025473 4.064780 11 12 13 14 15 11 C 0.000000 12 H 1.095384 0.000000 13 H 1.094271 1.801213 0.000000 14 H 1.094775 1.815993 1.814281 0.000000 15 C 5.541916 6.525453 5.555499 5.487094 0.000000 16 H 6.046006 7.052898 6.129055 5.798676 1.094788 17 H 4.562391 5.580943 4.500809 4.534440 1.094743 18 H 6.268351 7.247375 6.138648 6.323648 1.095680 19 C 4.278228 4.615060 4.881670 4.648103 4.348310 20 H 4.024857 4.298137 4.822119 4.200750 4.713471 21 C 5.701777 6.084395 6.244958 6.012357 4.419057 22 H 6.418377 6.663620 7.053945 6.721208 5.451491 16 17 18 19 20 16 H 0.000000 17 H 1.814289 0.000000 18 H 1.815652 1.805271 0.000000 19 C 5.003885 4.132583 5.003543 0.000000 20 H 5.182010 4.439865 5.534117 1.097528 0.000000 21 C 5.026307 4.560757 4.930606 1.471557 2.174472 22 H 5.980382 5.627822 5.966915 2.173878 2.593086 21 22 21 C 0.000000 22 H 1.096635 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3669549 0.5360536 0.4539559 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4542872803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000064 0.000105 -0.000075 Rot= 1.000000 0.000039 -0.000015 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222283107314 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.78D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.44D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.83D-06 Max=1.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.62D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.39D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.89D-08 Max=1.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=1.96D-08 NDo= 69 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 0.000062124 0.000007510 -0.000006666 2 6 0.000019292 -0.000007199 -0.000014372 3 1 0.000010092 0.000009979 -0.000007162 4 1 0.000005377 0.000003188 -0.000002224 5 6 -0.000069529 -0.000008888 0.000010304 6 6 0.000079331 0.000011432 0.000010480 7 8 -0.000155744 0.000002444 0.000018693 8 8 0.000056278 -0.000033487 0.000090210 9 8 0.000171038 0.000125192 -0.000080653 10 8 -0.000143371 -0.000045180 0.000036746 11 6 0.000152529 0.000144826 -0.000075269 12 1 0.000004442 0.000011914 -0.000011786 13 1 0.000017701 0.000020330 -0.000008479 14 1 0.000013109 0.000008708 -0.000001360 15 6 -0.000244718 -0.000040815 0.000056925 16 1 -0.000016350 -0.000000010 0.000003898 17 1 -0.000034180 -0.000008863 0.000011925 18 1 -0.000025025 0.000005123 -0.000007422 19 6 0.000042945 -0.000113918 -0.000006329 20 1 -0.000002386 -0.000019641 0.000007954 21 6 0.000048926 -0.000066017 -0.000022555 22 1 0.000008118 -0.000006627 -0.000002858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244718 RMS 0.000063958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 21 Maximum DWI gradient std dev = 0.023754772 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 22.46123 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744141 1.014971 0.379747 2 6 0 -2.376388 1.163320 -0.028521 3 1 0 0.384317 1.044142 1.416071 4 1 0 -3.403320 1.530541 0.045928 5 6 0 -2.188333 -0.211435 0.499924 6 6 0 2.131154 0.517790 0.251771 7 8 0 -2.092367 -0.569196 1.649386 8 8 0 3.117511 0.852019 0.861908 9 8 0 2.168812 -0.470484 -0.712787 10 8 0 -2.152504 -1.092994 -0.555357 11 6 0 3.448343 -1.122367 -0.930278 12 1 0 4.248816 -0.378450 -1.005292 13 1 0 3.636213 -1.810032 -0.100055 14 1 0 3.291842 -1.653836 -1.874514 15 6 0 -1.900926 -2.489611 -0.238822 16 1 0 -2.311852 -3.015306 -1.106787 17 1 0 -0.817699 -2.623823 -0.155018 18 1 0 -2.405230 -2.776365 0.690666 19 6 0 0.005710 1.399077 -0.665193 20 1 0 0.386643 1.365309 -1.694003 21 6 0 -1.375399 1.889363 -0.532591 22 1 0 -1.538801 2.910793 -0.896895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.150617 0.000000 3 H 1.097402 3.118099 0.000000 4 H 4.192693 1.093153 4.057101 0.000000 5 C 3.180867 1.484779 3.005716 2.171816 0.000000 6 C 1.478977 4.562149 2.164274 5.630137 4.387633 7 O 3.488172 2.428508 2.965006 2.949333 1.207669 8 O 2.427328 5.574289 2.795417 6.606622 5.423463 9 O 2.330214 4.878153 3.163945 5.968953 4.530175 10 O 3.702498 2.327796 3.858672 2.967999 1.375518 11 C 3.687423 6.321789 4.425762 7.411894 5.886204 12 H 4.017799 6.872006 4.777146 7.956412 6.612901 13 H 4.071233 6.708003 4.584733 7.793315 6.069664 14 H 4.323772 6.593397 5.153711 7.658561 6.144168 15 C 4.434084 3.689742 4.521993 4.301150 2.412144 16 H 5.271813 4.315987 5.487556 4.815058 3.233956 17 H 3.995765 4.097312 4.167389 4.897402 2.850825 18 H 4.938567 4.004895 4.785819 4.467808 2.581142 19 C 1.335933 2.476958 2.144989 3.484891 2.960587 20 H 2.133303 3.232486 3.126614 4.173545 3.732284 21 C 2.467665 1.335366 2.758311 2.139135 2.477963 22 H 3.230446 2.123508 3.540138 2.504085 3.481566 6 7 8 9 10 6 C 0.000000 7 O 4.579629 0.000000 8 O 1.207011 5.457363 0.000000 9 O 1.381476 4.873115 2.264665 0.000000 10 O 4.647130 2.266908 5.793512 4.368762 0.000000 11 C 2.412953 6.136785 2.686927 1.452396 5.613459 12 H 2.620677 6.877085 2.506060 2.102486 6.456773 13 H 2.794234 6.116931 2.877662 2.079206 5.850700 14 H 3.253343 6.525643 3.714526 2.002780 5.629887 15 C 5.053990 2.699995 6.128851 4.567744 1.453969 16 H 5.836845 3.691628 6.950536 5.167950 2.006178 17 H 4.327926 3.016976 5.348037 3.723872 2.070124 18 H 5.623422 2.426648 6.610232 5.311180 2.109546 19 C 2.476894 3.692330 3.509219 2.859464 3.298541 20 H 2.747298 4.589777 3.775419 2.740264 3.713090 21 C 3.846083 3.364458 4.817360 4.261781 3.082023 22 H 4.529290 4.347448 5.386389 5.021287 4.064922 11 12 13 14 15 11 C 0.000000 12 H 1.095352 0.000000 13 H 1.094280 1.801156 0.000000 14 H 1.094775 1.816027 1.814302 0.000000 15 C 5.564364 6.547046 5.580411 5.508072 0.000000 16 H 6.065824 7.071469 6.151884 5.817594 1.094796 17 H 4.588520 5.606625 4.527981 4.559153 1.094722 18 H 6.295037 7.273417 6.169123 6.347981 1.095673 19 C 4.275473 4.612941 4.878352 4.645579 4.351891 20 H 4.018185 4.293181 4.814890 4.193806 4.712848 21 C 5.700628 6.082616 6.244106 6.011502 4.420169 22 H 6.413976 6.657881 7.049958 6.717640 5.452390 16 17 18 19 20 16 H 0.000000 17 H 1.814282 0.000000 18 H 1.815668 1.805188 0.000000 19 C 5.005286 4.137875 5.008524 0.000000 20 H 5.178464 4.442082 5.534860 1.097589 0.000000 21 C 5.026174 4.563161 4.932132 1.471539 2.174466 22 H 5.979993 5.630483 5.967815 2.173588 2.594462 21 22 21 C 0.000000 22 H 1.096694 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3684355 0.5339076 0.4528071 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2868198144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000067 0.000106 -0.000079 Rot= 1.000000 0.000042 -0.000016 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222309990495 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.78D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.44D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.83D-06 Max=1.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.63D-07 Max=5.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.07D-07 Max=9.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.89D-08 Max=1.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=1.94D-08 NDo= 69 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 0.000060011 0.000012008 -0.000007292 2 6 0.000018867 -0.000007986 -0.000016164 3 1 0.000010232 0.000010600 -0.000008287 4 1 0.000005231 0.000002934 -0.000002435 5 6 -0.000066405 -0.000008643 0.000009212 6 6 0.000077712 0.000011237 0.000012153 7 8 -0.000146869 0.000004722 0.000017988 8 8 0.000051593 -0.000042469 0.000093472 9 8 0.000163912 0.000128823 -0.000080827 10 8 -0.000139372 -0.000045504 0.000036598 11 6 0.000144430 0.000141888 -0.000075532 12 1 0.000004368 0.000011618 -0.000011520 13 1 0.000016718 0.000019545 -0.000008364 14 1 0.000012388 0.000008659 -0.000001651 15 6 -0.000235632 -0.000039541 0.000057422 16 1 -0.000015702 -0.000000221 0.000004036 17 1 -0.000033106 -0.000008362 0.000011679 18 1 -0.000023906 0.000005068 -0.000007111 19 6 0.000042789 -0.000112696 -0.000005452 20 1 -0.000002721 -0.000019709 0.000009113 21 6 0.000047573 -0.000065322 -0.000024018 22 1 0.000007890 -0.000006649 -0.000003020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235632 RMS 0.000062334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 21 Maximum DWI gradient std dev = 0.025046969 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 22.63809 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001499 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 0.430448 1.435884 0.128168 2 6 0 -1.622878 1.189008 0.386816 3 1 0 0.365159 2.178181 0.935247 4 1 0 -2.206602 1.673365 1.178236 5 6 0 -1.471602 -0.268305 0.610996 6 6 0 1.591044 0.524399 0.319212 7 8 0 -1.220064 -0.834342 1.650678 8 8 0 2.410549 0.544712 1.207523 9 8 0 1.649935 -0.404741 -0.698345 10 8 0 -1.739717 -0.953957 -0.552386 11 6 0 2.733795 -1.370835 -0.626567 12 1 0 3.695700 -0.848829 -0.598115 13 1 0 2.606174 -1.991155 0.266803 14 1 0 2.603726 -1.943848 -1.549937 15 6 0 -1.564457 -2.396512 -0.508487 16 1 0 -2.138170 -2.735920 -1.376780 17 1 0 -0.496058 -2.610394 -0.613361 18 1 0 -1.956995 -2.805861 0.429098 19 6 0 -0.134559 1.679633 -1.161097 20 1 0 0.385611 1.646767 -2.103003 21 6 0 -1.480689 1.828872 -0.885037 22 1 0 -2.242233 2.376405 -1.409697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.084225 0.000000 3 H 1.098474 2.287254 0.000000 4 H 2.848346 1.096213 2.632079 0.000000 5 C 2.599073 1.482195 3.076382 2.152225 0.000000 6 C 1.488048 3.282616 2.148788 4.059577 3.176998 7 O 3.193142 2.419411 3.478515 2.735882 1.210210 8 O 2.424870 4.166198 2.631725 4.753188 4.010977 9 O 2.357577 3.798541 3.315231 4.765811 3.387769 10 O 3.299107 2.342659 4.056334 3.180543 1.376758 11 C 3.708464 5.153673 4.543701 6.077170 4.520232 12 H 4.050836 5.780151 4.754629 6.659885 5.338536 13 H 4.061724 5.292705 4.780411 6.117372 4.440151 14 H 4.354511 5.606245 5.308337 6.608057 4.907685 15 C 4.367178 3.696070 5.170649 4.452111 2.406477 16 H 5.125097 4.333689 5.980010 5.096528 3.238008 17 H 4.216711 4.087240 5.105912 4.948371 2.817112 18 H 4.876766 4.009040 5.521708 4.548294 2.589958 19 C 1.428584 2.202689 2.211997 3.125041 2.953381 20 H 2.241564 3.231528 3.084443 4.181723 3.805592 21 C 2.198515 1.430822 2.615838 2.192767 2.576111 22 H 3.223792 2.240752 3.512343 2.681964 3.416367 6 7 8 9 10 6 C 0.000000 7 O 3.394306 0.000000 8 O 1.208759 3.908903 0.000000 9 O 1.379199 3.733545 2.261046 0.000000 10 O 3.746890 2.266680 4.750578 3.436958 0.000000 11 C 2.406718 4.594200 2.671647 1.453700 4.493506 12 H 2.675224 5.405740 2.617996 2.095810 5.436626 13 H 2.713162 4.230063 2.711797 2.088687 4.542424 14 H 3.257528 5.108455 3.719386 2.000944 4.565138 15 C 4.378812 2.687187 5.234134 3.786227 1.453826 16 H 5.235753 3.691128 6.175112 4.499379 2.003443 17 H 3.879770 2.967224 4.660330 3.078541 2.072243 18 H 4.867370 2.433560 5.559471 4.477326 2.107147 19 C 2.550213 3.924853 3.657319 2.782656 3.143701 20 H 2.929148 4.777470 4.034165 2.789312 3.699351 21 C 3.547874 3.686527 4.601044 3.850284 2.814585 22 H 4.594896 4.551881 5.643875 4.836296 3.475459 11 12 13 14 15 11 C 0.000000 12 H 1.094788 0.000000 13 H 1.095076 1.800016 0.000000 14 H 1.094474 1.815885 1.817357 0.000000 15 C 4.420512 5.483850 4.261403 4.320102 0.000000 16 H 5.114911 6.180734 5.075908 4.810711 1.094659 17 H 3.459571 4.546887 3.283594 3.306074 1.094632 18 H 5.017693 6.069440 4.638168 5.045773 1.095773 19 C 4.221201 4.623955 4.798458 4.558401 4.368692 20 H 4.098751 4.410146 4.876613 4.256575 4.763754 21 C 5.297812 5.835016 5.711549 5.599818 4.242957 22 H 6.278213 6.805869 6.737454 6.493657 4.904315 16 17 18 19 20 16 H 0.000000 17 H 1.815240 0.000000 18 H 1.816291 1.805343 0.000000 19 C 4.853668 4.339935 5.096043 0.000000 20 H 5.109287 4.595628 5.632516 1.076496 0.000000 21 C 4.638041 4.555260 4.840926 1.382225 2.235997 22 H 5.113491 5.343356 5.506216 2.233737 2.814002 21 22 21 C 0.000000 22 H 1.074714 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1873422 0.8074746 0.6459858 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9102526776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.009020 0.003291 -0.001367 Rot= 0.999996 -0.002768 0.000462 -0.000675 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148735391969 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9963 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=6.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.32D-04 Max=2.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.79D-05 Max=4.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.67D-06 Max=5.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.50D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.85D-07 Max=3.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=7.15D-08 Max=7.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.19D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.79D-08 NDo= 69 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 -0.004128490 -0.000784492 0.002643000 2 6 0.006974674 0.000223254 0.001519012 3 1 0.000576885 0.000427982 -0.000466516 4 1 0.001025463 0.000236706 0.000237071 5 6 -0.000461875 -0.000652254 -0.000146864 6 6 -0.001775611 -0.000753576 0.000781040 7 8 -0.000227212 -0.000355024 0.000053513 8 8 -0.000626679 0.000342401 -0.000457521 9 8 -0.000385755 0.000204969 0.000087740 10 8 -0.000197091 -0.000178907 -0.000075121 11 6 -0.000045585 0.000213256 0.000034407 12 1 -0.000008515 0.000024265 0.000000960 13 1 -0.000001717 0.000012414 -0.000001914 14 1 -0.000009426 0.000025793 -0.000001819 15 6 -0.000050845 -0.000132827 -0.000058117 16 1 -0.000000611 -0.000013747 -0.000006837 17 1 -0.000001322 -0.000001310 -0.000005801 18 1 -0.000001962 -0.000014669 -0.000004946 19 6 -0.001087933 0.001750739 -0.001514986 20 1 0.000154890 0.000552944 0.000092903 21 6 0.000477675 -0.000490010 -0.002471004 22 1 -0.000198958 -0.000637909 -0.000238199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006974674 RMS 0.001216963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000444 at pt 1 Maximum DWI gradient std dev = 0.020687250 at pt 21 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 = 0.17690 NET REACTION COORDINATE UP TO THIS POINT = 0.17690 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420652 1.433696 0.134201 2 6 0 -1.606103 1.189420 0.390473 3 1 0 0.380822 2.194415 0.926137 4 1 0 -2.178161 1.680884 1.186277 5 6 0 -1.472683 -0.269915 0.610606 6 6 0 1.586751 0.522564 0.321022 7 8 0 -1.220480 -0.834997 1.650811 8 8 0 2.409429 0.545336 1.206720 9 8 0 1.649232 -0.404358 -0.698174 10 8 0 -1.740080 -0.954283 -0.552510 11 6 0 2.733677 -1.370315 -0.626483 12 1 0 3.695451 -0.848131 -0.598083 13 1 0 2.606123 -1.990799 0.266756 14 1 0 2.603441 -1.943107 -1.549998 15 6 0 -1.564586 -2.396823 -0.508626 16 1 0 -2.138184 -2.736312 -1.376970 17 1 0 -0.496116 -2.610402 -0.613522 18 1 0 -1.957053 -2.806282 0.428955 19 6 0 -0.137480 1.683880 -1.164635 20 1 0 0.390763 1.662351 -2.101612 21 6 0 -1.479126 1.827642 -0.891056 22 1 0 -2.249480 2.359490 -1.417378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.057446 0.000000 3 H 1.098837 2.290158 0.000000 4 H 2.814569 1.096400 2.622935 0.000000 5 C 2.591133 1.481863 3.099672 2.152838 0.000000 6 C 1.491594 3.262489 2.148375 4.032981 3.173644 7 O 3.184398 2.415662 3.502379 2.731776 1.210351 8 O 2.427903 4.147963 2.629341 4.726084 4.011331 9 O 2.362350 3.784506 3.316756 4.748508 3.387821 10 O 3.292838 2.345769 4.074178 3.187382 1.375754 11 C 3.713651 5.140052 4.544651 6.059874 4.520480 12 H 4.057991 5.765010 4.750484 6.639216 5.338996 13 H 4.064606 5.279389 4.785683 6.100504 4.440308 14 H 4.359346 5.594498 5.309460 6.594257 4.907399 15 C 4.362026 3.697464 5.188701 4.458347 2.405174 16 H 5.120571 4.338010 5.996813 5.107196 3.236736 17 H 4.213583 4.083959 5.121116 4.948099 2.816034 18 H 4.870090 4.011269 5.542546 4.555994 2.588584 19 C 1.435646 2.195382 2.213733 3.113066 2.958304 20 H 2.247673 3.228254 3.074158 4.172521 3.816046 21 C 2.194425 1.437277 2.626046 2.196702 2.579685 22 H 3.223987 2.247515 3.526727 2.691582 3.410264 6 7 8 9 10 6 C 0.000000 7 O 3.389963 0.000000 8 O 1.209040 3.908807 0.000000 9 O 1.379075 3.733420 2.260185 0.000000 10 O 3.743253 2.266900 4.749965 3.436724 0.000000 11 C 2.407529 4.594343 2.671233 1.454041 4.493669 12 H 2.677719 5.405930 2.617808 2.096180 5.436759 13 H 2.712758 4.230175 2.711863 2.088906 4.542581 14 H 3.257900 5.108371 3.718801 2.000967 4.564967 15 C 4.375163 2.687169 5.233689 3.786088 1.453838 16 H 5.232455 3.691156 6.174580 4.499254 2.003459 17 H 3.876491 2.967148 4.659844 3.078362 2.072172 18 H 4.863271 2.433400 5.559174 4.477158 2.107190 19 C 2.555153 3.929932 3.661469 2.787591 3.146892 20 H 2.932347 4.786807 4.033335 2.797261 3.713083 21 C 3.545696 3.690207 4.600633 3.847810 2.814572 22 H 4.594888 4.547238 5.646457 4.832811 3.462453 11 12 13 14 15 11 C 0.000000 12 H 1.094757 0.000000 13 H 1.095055 1.800075 0.000000 14 H 1.094501 1.815930 1.817382 0.000000 15 C 4.420709 5.484016 4.261559 4.320041 0.000000 16 H 5.115096 6.180873 5.076029 4.810625 1.094664 17 H 3.459703 4.546985 3.283700 3.305983 1.094644 18 H 5.017858 6.069593 4.638307 5.045733 1.095785 19 C 4.226259 4.628545 4.804114 4.562476 4.372541 20 H 4.106375 4.414078 4.884925 4.266093 4.778900 21 C 5.295719 5.832825 5.710541 5.596436 4.242600 22 H 6.274458 6.804578 6.733365 6.486969 4.890544 16 17 18 19 20 16 H 0.000000 17 H 1.815239 0.000000 18 H 1.816334 1.805398 0.000000 19 C 4.856542 4.344330 5.100189 0.000000 20 H 5.125321 4.610573 5.646652 1.075839 0.000000 21 C 4.636824 4.554071 4.841909 1.376781 2.233663 22 H 5.097177 5.331068 5.493601 2.231786 2.815148 21 22 21 C 0.000000 22 H 1.073929 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862274 0.8085035 0.6467615 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9629506170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000436 0.000248 -0.000086 Rot= 1.000000 0.000036 -0.000038 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149589520367 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.39D-04 Max=6.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.30D-04 Max=1.85D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.87D-05 Max=4.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.92D-06 Max=6.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.36D-06 Max=1.60D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.99D-07 Max=3.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=7.48D-08 Max=8.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.17D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=1.70D-08 NDo= 69 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 -0.008096414 -0.001620376 0.004973074 2 6 0.013858917 0.000392404 0.002893158 3 1 0.001089813 0.000947268 -0.000777394 4 1 0.001978095 0.000481435 0.000497139 5 6 -0.000899870 -0.001303282 -0.000269453 6 6 -0.003543169 -0.001478042 0.001520139 7 8 -0.000464656 -0.000728527 0.000133660 8 8 -0.001256595 0.000687555 -0.000899226 9 8 -0.000784847 0.000420811 0.000182470 10 8 -0.000402773 -0.000349762 -0.000137056 11 6 -0.000100003 0.000432546 0.000073364 12 1 -0.000017645 0.000048785 0.000002608 13 1 -0.000003138 0.000024663 -0.000003382 14 1 -0.000020528 0.000052378 -0.000003936 15 6 -0.000109138 -0.000259105 -0.000114954 16 1 -0.000001088 -0.000027264 -0.000013413 17 1 -0.000003606 0.000000057 -0.000010972 18 1 -0.000004273 -0.000029784 -0.000009868 19 6 -0.002115595 0.003456199 -0.002898241 20 1 0.000331619 0.001071787 0.000139356 21 6 0.001010980 -0.001023259 -0.004792456 22 1 -0.000446084 -0.001196489 -0.000484619 ------------------------------------------------------------------- Cartesian Forces: Max 0.013858917 RMS 0.002394038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001080 at pt 18 Maximum DWI gradient std dev = 0.012557322 at pt 15 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 = 0.17684 NET REACTION COORDINATE UP TO THIS POINT = 0.35374 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410780 1.431610 0.140123 2 6 0 -1.589060 1.189835 0.393959 3 1 0 0.396428 2.209768 0.916630 4 1 0 -2.149759 1.688096 1.193893 5 6 0 -1.473778 -0.271517 0.610282 6 6 0 1.582397 0.520751 0.322866 7 8 0 -1.220915 -0.835680 1.650946 8 8 0 2.408258 0.545973 1.205895 9 8 0 1.648495 -0.403963 -0.697999 10 8 0 -1.740455 -0.954598 -0.552625 11 6 0 2.733547 -1.369776 -0.626389 12 1 0 3.695183 -0.847405 -0.598043 13 1 0 2.606075 -1.990435 0.266709 14 1 0 2.603137 -1.942335 -1.550057 15 6 0 -1.564725 -2.397136 -0.508766 16 1 0 -2.138200 -2.736708 -1.377165 17 1 0 -0.496178 -2.610387 -0.613682 18 1 0 -1.957118 -2.806720 0.428805 19 6 0 -0.140129 1.688118 -1.168148 20 1 0 0.395886 1.677838 -2.100111 21 6 0 -1.477773 1.826348 -0.896893 22 1 0 -2.256584 2.342637 -1.424673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.030332 0.000000 3 H 1.099408 2.292512 0.000000 4 H 2.780751 1.096604 2.613826 0.000000 5 C 2.583263 1.481768 3.122226 2.153517 0.000000 6 C 1.495241 3.242047 2.147523 4.006291 3.170252 7 O 3.175787 2.412107 3.525589 2.727837 1.210455 8 O 2.431079 4.129450 2.626661 4.698947 4.011639 9 O 2.367217 3.770190 3.317572 4.731036 3.387880 10 O 3.286594 2.348943 4.091234 3.194008 1.374798 11 C 3.718945 5.126173 4.544905 6.042407 4.520742 12 H 4.065231 5.749578 4.745769 6.618395 5.339462 13 H 4.067645 5.265878 4.790265 6.083520 4.440486 14 H 4.364246 5.582491 5.309808 6.580221 4.907130 15 C 4.356946 3.698901 5.205905 4.464352 2.403913 16 H 5.116086 4.342370 6.012774 5.117555 3.235516 17 H 4.210527 4.080615 5.135415 4.947586 2.814978 18 H 4.863509 4.013619 5.562581 4.563534 2.587239 19 C 1.442521 2.188119 2.215019 3.101266 2.963376 20 H 2.253774 3.224678 3.063279 4.163037 3.826468 21 C 2.190399 1.443548 2.636001 2.200469 2.583143 22 H 3.223877 2.254321 3.540879 2.701244 3.404061 6 7 8 9 10 6 C 0.000000 7 O 3.385596 0.000000 8 O 1.209307 3.908700 0.000000 9 O 1.378996 3.733288 2.259299 0.000000 10 O 3.739584 2.267110 4.749309 3.436469 0.000000 11 C 2.408386 4.594484 2.670800 1.454393 4.493830 12 H 2.680259 5.406118 2.617608 2.096560 5.436885 13 H 2.712402 4.230299 2.711932 2.089142 4.542751 14 H 3.258304 5.108275 3.718189 2.000983 4.564788 15 C 4.371505 2.687138 5.233217 3.785939 1.453865 16 H 5.229148 3.691175 6.174016 4.499114 2.003493 17 H 3.873193 2.967047 4.659315 3.078155 2.072098 18 H 4.859162 2.433233 5.558861 4.476983 2.107251 19 C 2.559876 3.935092 3.665358 2.792314 3.150216 20 H 2.935554 4.796066 4.032423 2.805146 3.726712 21 C 3.543590 3.693758 4.600251 3.845439 2.814459 22 H 4.594664 4.542438 5.648773 4.829235 3.449437 11 12 13 14 15 11 C 0.000000 12 H 1.094724 0.000000 13 H 1.095030 1.800131 0.000000 14 H 1.094528 1.815976 1.817404 0.000000 15 C 4.420910 5.484184 4.261729 4.319977 0.000000 16 H 5.115279 6.181008 5.076158 4.810529 1.094668 17 H 3.459827 4.547072 3.283808 3.305880 1.094658 18 H 5.018025 6.069748 4.638461 5.045688 1.095797 19 C 4.231103 4.632873 4.809595 4.566350 4.376478 20 H 4.113935 4.417966 4.893158 4.275531 4.793932 21 C 5.293731 5.830758 5.709607 5.593158 4.242172 22 H 6.270620 6.803177 6.729170 6.480246 4.876783 16 17 18 19 20 16 H 0.000000 17 H 1.815241 0.000000 18 H 1.816375 1.805455 0.000000 19 C 4.859533 4.348718 5.104437 0.000000 20 H 5.141250 4.625378 5.660680 1.075162 0.000000 21 C 4.635548 4.552840 4.842785 1.371852 2.231678 22 H 5.080947 5.318758 5.480962 2.230153 2.816695 21 22 21 C 0.000000 22 H 1.073151 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1851442 0.8095416 0.6475398 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0189031728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000436 0.000236 -0.000089 Rot= 1.000000 0.000036 -0.000038 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150975069167 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=6.78D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.28D-04 Max=1.98D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.89D-05 Max=4.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.98D-06 Max=6.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.39D-06 Max=1.63D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.04D-07 Max=3.51D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=7.45D-08 Max=8.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.11D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=1.60D-08 NDo= 69 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 -0.011759341 -0.002286611 0.006985420 2 6 0.020399872 0.000541776 0.003983694 3 1 0.001545602 0.001352400 -0.001074882 4 1 0.002842953 0.000678700 0.000700208 5 6 -0.001296270 -0.001877679 -0.000318788 6 6 -0.005219458 -0.002116141 0.002225710 7 8 -0.000712810 -0.001109391 0.000210840 8 8 -0.001908146 0.001021820 -0.001330707 9 8 -0.001198934 0.000633540 0.000278421 10 8 -0.000608014 -0.000486089 -0.000179471 11 6 -0.000164461 0.000654331 0.000116099 12 1 -0.000028215 0.000074535 0.000004458 13 1 -0.000004757 0.000037031 -0.000004763 14 1 -0.000031115 0.000078915 -0.000005221 15 6 -0.000174117 -0.000377175 -0.000166252 16 1 -0.000001859 -0.000039776 -0.000019622 17 1 -0.000006021 0.000002547 -0.000015864 18 1 -0.000006797 -0.000045042 -0.000015018 19 6 -0.002806750 0.005004728 -0.004147960 20 1 0.000490808 0.001537393 0.000186905 21 6 0.001308917 -0.001578666 -0.006736515 22 1 -0.000661089 -0.001701145 -0.000676692 ------------------------------------------------------------------- Cartesian Forces: Max 0.020399872 RMS 0.003478595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001560 at pt 27 Maximum DWI gradient std dev = 0.007184773 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 0.53059 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400855 1.429641 0.145888 2 6 0 -1.571698 1.190255 0.397250 3 1 0 0.411785 2.224109 0.906873 4 1 0 -2.121408 1.694971 1.201060 5 6 0 -1.474856 -0.273101 0.610031 6 6 0 1.577955 0.518966 0.324746 7 8 0 -1.221382 -0.836404 1.651089 8 8 0 2.407017 0.546631 1.205045 9 8 0 1.647712 -0.403553 -0.697816 10 8 0 -1.740849 -0.954898 -0.552729 11 6 0 2.733397 -1.369208 -0.626286 12 1 0 3.694884 -0.846630 -0.597994 13 1 0 2.606025 -1.990055 0.266662 14 1 0 2.602817 -1.941526 -1.550109 15 6 0 -1.564880 -2.397454 -0.508907 16 1 0 -2.138220 -2.737110 -1.377363 17 1 0 -0.496247 -2.610348 -0.613842 18 1 0 -1.957190 -2.807181 0.428648 19 6 0 -0.142471 1.692353 -1.171626 20 1 0 0.400995 1.693203 -2.098523 21 6 0 -1.476641 1.824964 -0.902520 22 1 0 -2.263571 2.325869 -1.431517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.002862 0.000000 3 H 1.100180 2.294074 0.000000 4 H 2.746925 1.096828 2.604534 0.000000 5 C 2.575472 1.481913 3.143818 2.154218 0.000000 6 C 1.498961 3.221211 2.146238 3.979472 3.166767 7 O 3.167372 2.408771 3.547934 2.724046 1.210520 8 O 2.434380 4.110591 2.623698 4.671759 4.011850 9 O 2.372149 3.755528 3.317702 4.713364 3.387907 10 O 3.280394 2.352180 4.107354 3.200376 1.373903 11 C 3.724321 5.111978 4.544490 6.024743 4.520988 12 H 4.072517 5.733785 4.740549 6.597392 5.339894 13 H 4.070833 5.252122 4.794135 6.066394 4.440655 14 H 4.369188 5.570173 5.309416 6.565923 4.906859 15 C 4.351957 3.700381 5.222115 4.470084 2.402707 16 H 5.111654 4.346768 6.027765 5.127562 3.234366 17 H 4.207552 4.077190 5.148696 4.946796 2.813941 18 H 4.857056 4.016103 5.581633 4.570882 2.585944 19 C 1.449159 2.180863 2.215879 3.089634 2.968596 20 H 2.259834 3.220770 3.051948 4.153285 3.836853 21 C 2.186420 1.449584 2.645633 2.204013 2.586444 22 H 3.223445 2.261127 3.554709 2.710850 3.397740 6 7 8 9 10 6 C 0.000000 7 O 3.381198 0.000000 8 O 1.209560 3.908583 0.000000 9 O 1.378963 3.733151 2.258378 0.000000 10 O 3.735866 2.267311 4.748594 3.436187 0.000000 11 C 2.409297 4.594628 2.670344 1.454757 4.493990 12 H 2.682851 5.406307 2.617389 2.096949 5.436999 13 H 2.712100 4.230437 2.711999 2.089395 4.542936 14 H 3.258749 5.108176 3.717544 2.000997 4.564607 15 C 4.367825 2.687089 5.232708 3.785773 1.453910 16 H 5.225817 3.691178 6.173408 4.498951 2.003548 17 H 3.869867 2.966919 4.658734 3.077915 2.072024 18 H 4.855028 2.433051 5.558520 4.476793 2.107335 19 C 2.564338 3.940352 3.668941 2.796796 3.153693 20 H 2.938759 4.805269 4.031416 2.812947 3.740243 21 C 3.541521 3.697155 4.599866 3.843146 2.814212 22 H 4.594201 4.537465 5.650800 4.825578 3.436413 11 12 13 14 15 11 C 0.000000 12 H 1.094689 0.000000 13 H 1.095003 1.800185 0.000000 14 H 1.094554 1.816021 1.817423 0.000000 15 C 4.421115 5.484351 4.261916 4.319916 0.000000 16 H 5.115460 6.181135 5.076295 4.810429 1.094670 17 H 3.459940 4.547146 3.283922 3.305770 1.094674 18 H 5.018193 6.069901 4.638627 5.045642 1.095807 19 C 4.235701 4.636893 4.814875 4.570003 4.380521 20 H 4.121401 4.421769 4.901290 4.284860 4.808848 21 C 5.291830 5.828792 5.708722 5.589972 4.241642 22 H 6.266713 6.801669 6.724877 6.473519 4.863040 16 17 18 19 20 16 H 0.000000 17 H 1.815244 0.000000 18 H 1.816414 1.805514 0.000000 19 C 4.862662 4.353104 5.108805 0.000000 20 H 5.157069 4.640030 5.674601 1.074475 0.000000 21 C 4.634185 4.551538 4.843522 1.367484 2.230090 22 H 5.064820 5.306436 5.468299 2.228891 2.818702 21 22 21 C 0.000000 22 H 1.072382 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1841002 0.8105968 0.6483260 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0792910422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000433 0.000222 -0.000091 Rot= 1.000000 0.000034 -0.000037 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152833260196 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=6.51D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.25D-04 Max=1.97D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.84D-05 Max=4.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.86D-06 Max=6.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.38D-06 Max=1.63D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.02D-07 Max=3.40D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=7.14D-08 Max=7.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.01D-08 Max=1.03D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-09 Max=1.43D-08 NDo= 69 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 -0.014945487 -0.002761450 0.008562951 2 6 0.026357634 0.000675736 0.004759989 3 1 0.001910605 0.001629413 -0.001338986 4 1 0.003586148 0.000825833 0.000845917 5 6 -0.001591392 -0.002348246 -0.000299108 6 6 -0.006766029 -0.002646084 0.002868689 7 8 -0.000977611 -0.001500337 0.000290683 8 8 -0.002576884 0.001338975 -0.001738520 9 8 -0.001625573 0.000836250 0.000374108 10 8 -0.000812567 -0.000584811 -0.000202038 11 6 -0.000241399 0.000878849 0.000162956 12 1 -0.000040377 0.000101641 0.000006955 13 1 -0.000006274 0.000049472 -0.000005853 14 1 -0.000041496 0.000105300 -0.000005900 15 6 -0.000246690 -0.000483935 -0.000211504 16 1 -0.000003113 -0.000051094 -0.000025333 17 1 -0.000008926 0.000006590 -0.000020234 18 1 -0.000009696 -0.000060043 -0.000020036 19 6 -0.003147040 0.006351587 -0.005192454 20 1 0.000628967 0.001930736 0.000233711 21 6 0.001398239 -0.002160699 -0.008236731 22 1 -0.000841038 -0.002133684 -0.000809263 ------------------------------------------------------------------- Cartesian Forces: Max 0.026357634 RMS 0.004431177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001821 at pt 28 Maximum DWI gradient std dev = 0.005018335 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 0.70745 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390910 1.427797 0.151458 2 6 0 -1.553991 1.190679 0.400335 3 1 0 0.426732 2.237370 0.896981 4 1 0 -2.093145 1.701493 1.207776 5 6 0 -1.475885 -0.274657 0.609858 6 6 0 1.573403 0.517209 0.326663 7 8 0 -1.221892 -0.837180 1.651243 8 8 0 2.405686 0.547312 1.204166 9 8 0 1.646870 -0.403126 -0.697622 10 8 0 -1.741266 -0.955180 -0.552820 11 6 0 2.733223 -1.368603 -0.626172 12 1 0 3.694543 -0.845790 -0.597933 13 1 0 2.605973 -1.989651 0.266618 14 1 0 2.602479 -1.940669 -1.550156 15 6 0 -1.565054 -2.397777 -0.509047 16 1 0 -2.138249 -2.737517 -1.377566 17 1 0 -0.496327 -2.610282 -0.614003 18 1 0 -1.957272 -2.807667 0.428484 19 6 0 -0.144494 1.696592 -1.175057 20 1 0 0.406104 1.708424 -2.096855 21 6 0 -1.475720 1.823463 -0.907924 22 1 0 -2.270462 2.309182 -1.437873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.975045 0.000000 3 H 1.101134 2.294664 0.000000 4 H 2.713162 1.097078 2.594907 0.000000 5 C 2.567763 1.482300 3.164281 2.154921 0.000000 6 C 1.502717 3.199935 2.144544 3.952526 3.163133 7 O 3.159210 2.405675 3.569276 2.720405 1.210548 8 O 2.437780 4.091345 2.620480 4.644526 4.011910 9 O 2.377110 3.740486 3.317185 4.695495 3.387862 10 O 3.274258 2.355481 4.122441 3.206467 1.373084 11 C 3.729745 5.097435 4.543450 6.006887 4.521182 12 H 4.079801 5.717591 4.734895 6.576212 5.340251 13 H 4.074152 5.238099 4.797307 6.049135 4.440786 14 H 4.374139 5.557517 5.308329 6.551368 4.906558 15 C 4.347077 3.701907 5.237243 4.475531 2.401570 16 H 5.107289 4.351208 6.041705 5.137201 3.233305 17 H 4.204664 4.073676 5.160895 4.945716 2.812919 18 H 4.850759 4.018732 5.599587 4.578022 2.584719 19 C 1.455524 2.173589 2.216322 3.078175 2.973945 20 H 2.265810 3.216518 3.040274 4.143294 3.847180 21 C 2.182464 1.455363 2.654868 2.207323 2.589551 22 H 3.222687 2.267904 3.568131 2.720329 3.391280 6 7 8 9 10 6 C 0.000000 7 O 3.376767 0.000000 8 O 1.209798 3.908454 0.000000 9 O 1.378976 3.733011 2.257416 0.000000 10 O 3.732084 2.267503 4.747809 3.435869 0.000000 11 C 2.410263 4.594776 2.669859 1.455134 4.494147 12 H 2.685494 5.406496 2.617144 2.097344 5.437097 13 H 2.711854 4.230595 2.712064 2.089664 4.543137 14 H 3.259235 5.108078 3.716862 2.001010 4.564426 15 C 4.364111 2.687021 5.232152 3.785584 1.453978 16 H 5.222452 3.691162 6.172745 4.498759 2.003628 17 H 3.866502 2.966762 4.658091 3.077633 2.071950 18 H 4.850860 2.432848 5.558144 4.476581 2.107445 19 C 2.568516 3.945727 3.672187 2.801025 3.157334 20 H 2.941942 4.814428 4.030291 2.820638 3.753669 21 C 3.539443 3.700377 4.599434 3.840898 2.813801 22 H 4.593479 4.532298 5.652514 4.821833 3.423365 11 12 13 14 15 11 C 0.000000 12 H 1.094654 0.000000 13 H 1.094973 1.800236 0.000000 14 H 1.094577 1.816065 1.817437 0.000000 15 C 4.421324 5.484517 4.262123 4.319860 0.000000 16 H 5.115639 6.181256 5.076444 4.810328 1.094669 17 H 3.460045 4.547206 3.284044 3.305656 1.094692 18 H 5.018361 6.070050 4.638810 5.045595 1.095815 19 C 4.240041 4.640580 4.819946 4.573426 4.384679 20 H 4.128740 4.425450 4.909296 4.294045 4.823638 21 C 5.289979 5.826888 5.707855 5.586847 4.240985 22 H 6.262734 6.800046 6.720481 6.466792 4.849307 16 17 18 19 20 16 H 0.000000 17 H 1.815248 0.000000 18 H 1.816450 1.805575 0.000000 19 C 4.865942 4.357491 5.113302 0.000000 20 H 5.172766 4.654509 5.688407 1.073783 0.000000 21 C 4.632715 4.550131 4.844094 1.363679 2.228914 22 H 5.048790 5.294094 5.455595 2.228022 2.821201 21 22 21 C 0.000000 22 H 1.071626 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1831020 0.8116755 0.6491246 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1450780374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000427 0.000208 -0.000091 Rot= 1.000000 0.000033 -0.000037 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155091715009 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=6.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.89D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.75D-05 Max=4.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.61D-06 Max=6.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.32D-06 Max=1.60D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=2.94D-07 Max=3.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.63D-08 Max=7.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.51D-09 Max=9.11D-08 NDo= 69 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 -0.017541826 -0.003046504 0.009665686 2 6 0.031572787 0.000785105 0.005234856 3 1 0.002168753 0.001781898 -0.001552800 4 1 0.004188754 0.000922680 0.000936814 5 6 -0.001750733 -0.002700065 -0.000221099 6 6 -0.008154524 -0.003060316 0.003427436 7 8 -0.001261673 -0.001899738 0.000376362 8 8 -0.003257362 0.001634619 -0.002111401 9 8 -0.002061363 0.001023246 0.000469229 10 8 -0.001014746 -0.000644200 -0.000203430 11 6 -0.000332131 0.001105545 0.000213255 12 1 -0.000054279 0.000130219 0.000010224 13 1 -0.000007765 0.000062053 -0.000006551 14 1 -0.000051428 0.000131256 -0.000005936 15 6 -0.000326876 -0.000576369 -0.000249984 16 1 -0.000004980 -0.000060852 -0.000030447 17 1 -0.000012433 0.000012050 -0.000024024 18 1 -0.000013041 -0.000074343 -0.000024841 19 6 -0.003178211 0.007480430 -0.006010839 20 1 0.000743924 0.002244376 0.000277183 21 6 0.001333651 -0.002763823 -0.009287223 22 1 -0.000984497 -0.002487264 -0.000882471 ------------------------------------------------------------------- Cartesian Forces: Max 0.031572787 RMS 0.005231521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001906 at pt 19 Maximum DWI gradient std dev = 0.003794446 at pt 24 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 = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 0.88431 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380985 1.426085 0.156799 2 6 0 -1.535927 1.191103 0.403213 3 1 0 0.441131 2.249515 0.887066 4 1 0 -2.065024 1.707648 1.214042 5 6 0 -1.476832 -0.276175 0.609762 6 6 0 1.568724 0.515482 0.328615 7 8 0 -1.222456 -0.838020 1.651414 8 8 0 2.404246 0.548022 1.203255 9 8 0 1.645957 -0.402682 -0.697414 10 8 0 -1.741711 -0.955444 -0.552896 11 6 0 2.733019 -1.367953 -0.626044 12 1 0 3.694151 -0.844868 -0.597856 13 1 0 2.605918 -1.989217 0.266576 14 1 0 2.602123 -1.939756 -1.550194 15 6 0 -1.565251 -2.398104 -0.509189 16 1 0 -2.138289 -2.737930 -1.377774 17 1 0 -0.496421 -2.610185 -0.614167 18 1 0 -1.957367 -2.808180 0.428310 19 6 0 -0.146202 1.700845 -1.178438 20 1 0 0.411219 1.723491 -2.095116 21 6 0 -1.474988 1.821825 -0.913096 22 1 0 -2.277270 2.292561 -1.443711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.946918 0.000000 3 H 1.102245 2.294146 0.000000 4 H 2.679552 1.097363 2.584830 0.000000 5 C 2.560147 1.482923 3.183487 2.155615 0.000000 6 C 1.506467 3.178189 2.142476 3.925477 3.159300 7 O 3.151360 2.402833 3.589515 2.716917 1.210543 8 O 2.441240 4.071681 2.617036 4.617275 4.011771 9 O 2.382063 3.725039 3.316072 4.677450 3.387703 10 O 3.268209 2.358847 4.136430 3.212267 1.372349 11 C 3.735178 5.082523 4.541841 5.988860 4.521287 12 H 4.087028 5.700968 4.728883 6.554876 5.340488 13 H 4.077581 5.223790 4.799808 6.031766 4.440849 14 H 4.379060 5.544505 5.306610 6.536575 4.906199 15 C 4.342327 3.703478 5.251234 4.480681 2.400511 16 H 5.103007 4.355692 6.054545 5.146459 3.232347 17 H 4.201870 4.070065 5.171981 4.944344 2.811905 18 H 4.844648 4.021506 5.616363 4.584939 2.583581 19 C 1.461601 2.166286 2.216372 3.066902 2.979404 20 H 2.271670 3.211925 3.028367 4.133105 3.857430 21 C 2.178514 1.460887 2.663647 2.210406 2.592432 22 H 3.221604 2.274627 3.581073 2.729620 3.384650 6 7 8 9 10 6 C 0.000000 7 O 3.372307 0.000000 8 O 1.210021 3.908315 0.000000 9 O 1.379030 3.732869 2.256409 0.000000 10 O 3.728226 2.267685 4.746940 3.435510 0.000000 11 C 2.411282 4.594935 2.669341 1.455522 4.494299 12 H 2.688185 5.406689 2.616867 2.097746 5.437172 13 H 2.711666 4.230778 2.712124 2.089951 4.543358 14 H 3.259759 5.107986 3.716137 2.001020 4.564249 15 C 4.360355 2.686927 5.231542 3.785366 1.454069 16 H 5.219041 3.691123 6.172018 4.498532 2.003735 17 H 3.863089 2.966572 4.657377 3.077302 2.071876 18 H 4.846647 2.432614 5.557725 4.476341 2.107583 19 C 2.572404 3.951230 3.675085 2.805003 3.161143 20 H 2.945093 4.823558 4.029036 2.828207 3.766994 21 C 3.537310 3.703411 4.598910 3.838652 2.813203 22 H 4.592474 4.526915 5.653887 4.817988 3.410265 11 12 13 14 15 11 C 0.000000 12 H 1.094617 0.000000 13 H 1.094940 1.800285 0.000000 14 H 1.094599 1.816109 1.817447 0.000000 15 C 4.421537 5.484680 4.262353 4.319812 0.000000 16 H 5.115816 6.181367 5.076609 4.810230 1.094666 17 H 3.460140 4.547252 3.284177 3.305540 1.094713 18 H 5.018530 6.070195 4.639012 5.045551 1.095821 19 C 4.244122 4.643925 4.824809 4.576621 4.388961 20 H 4.135934 4.428983 4.917162 4.303065 4.838299 21 C 5.288138 5.825000 5.706966 5.583746 4.240176 22 H 6.258669 6.798294 6.715968 6.460055 4.835560 16 17 18 19 20 16 H 0.000000 17 H 1.815253 0.000000 18 H 1.816483 1.805636 0.000000 19 C 4.869380 4.361884 5.117936 0.000000 20 H 5.188337 4.668808 5.702098 1.073093 0.000000 21 C 4.631118 4.548589 4.844483 1.360410 2.228143 22 H 5.032842 5.281712 5.442827 2.227543 2.824207 21 22 21 C 0.000000 22 H 1.070888 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1821545 0.8127830 0.6499396 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2170615905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000420 0.000193 -0.000089 Rot= 1.000000 0.000031 -0.000037 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157672788181 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=5.78D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.76D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=3.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.30D-06 Max=5.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=1.52D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.81D-07 Max=2.86D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=5.99D-08 Max=6.58D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.75D-09 Max=8.18D-08 NDo= 69 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 -0.019487714 -0.003158754 0.010305545 2 6 0.035949476 0.000854437 0.005449061 3 1 0.002319216 0.001826370 -0.001706401 4 1 0.004643916 0.000972748 0.000979478 5 6 -0.001759654 -0.002931411 -0.000100017 6 6 -0.009365007 -0.003362537 0.003887323 7 8 -0.001564761 -0.002303525 0.000470055 8 8 -0.003942835 0.001905992 -0.002439773 9 8 -0.002502727 0.001189716 0.000563185 10 8 -0.001211880 -0.000664908 -0.000182115 11 6 -0.000436974 0.001333620 0.000266231 12 1 -0.000069928 0.000160246 0.000014286 13 1 -0.000009311 0.000074809 -0.000006788 14 1 -0.000060703 0.000156553 -0.000005354 15 6 -0.000414065 -0.000652010 -0.000281346 16 1 -0.000007568 -0.000068667 -0.000034924 17 1 -0.000016666 0.000018683 -0.000027255 18 1 -0.000016934 -0.000087530 -0.000029358 19 6 -0.002971698 0.008396856 -0.006612106 20 1 0.000834976 0.002479583 0.000315138 21 6 0.001183212 -0.003377325 -0.009923247 22 1 -0.001092369 -0.002762944 -0.000901618 ------------------------------------------------------------------- Cartesian Forces: Max 0.035949476 RMS 0.005872926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001884 at pt 19 Maximum DWI gradient std dev = 0.002995242 at pt 24 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 = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 1.06116 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371131 1.424510 0.161887 2 6 0 -1.517507 1.191515 0.405891 3 1 0 0.454876 2.260541 0.877237 4 1 0 -2.037104 1.713423 1.219867 5 6 0 -1.477665 -0.277646 0.609743 6 6 0 1.563907 0.513783 0.330596 7 8 0 -1.223085 -0.838935 1.651604 8 8 0 2.402682 0.548764 1.202312 9 8 0 1.644962 -0.402220 -0.697191 10 8 0 -1.742188 -0.955685 -0.552953 11 6 0 2.732778 -1.367247 -0.625901 12 1 0 3.693697 -0.843848 -0.597760 13 1 0 2.605859 -1.988746 0.266537 14 1 0 2.601745 -1.938777 -1.550224 15 6 0 -1.565475 -2.398436 -0.509333 16 1 0 -2.138342 -2.738346 -1.377989 17 1 0 -0.496534 -2.610056 -0.614333 18 1 0 -1.957478 -2.808722 0.428126 19 6 0 -0.147608 1.705127 -1.181770 20 1 0 0.416344 1.738406 -2.093313 21 6 0 -1.474410 1.820030 -0.918034 22 1 0 -2.284003 2.275981 -1.449006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.918535 0.000000 3 H 1.103489 2.292440 0.000000 4 H 2.646203 1.097692 2.574238 0.000000 5 C 2.552637 1.483772 3.201353 2.156289 0.000000 6 C 1.510165 3.155962 2.140077 3.898361 3.155224 7 O 3.143877 2.400253 3.608594 2.713587 1.210508 8 O 2.444711 4.051579 2.613388 4.590036 4.011381 9 O 2.386965 3.709176 3.314426 4.659256 3.387387 10 O 3.262276 2.362273 4.149295 3.217764 1.371704 11 C 3.740574 5.067226 4.539725 5.970692 4.521269 12 H 4.094137 5.683895 4.722585 6.533413 5.340564 13 H 4.081087 5.209186 4.801679 6.014316 4.440812 14 H 4.383910 5.531126 5.304327 6.521571 4.905752 15 C 4.337729 3.705088 5.264072 4.485526 2.399539 16 H 5.098827 4.360214 6.066275 5.155322 3.231503 17 H 4.199176 4.066348 5.181957 4.942683 2.810892 18 H 4.838755 4.024421 5.631925 4.591621 2.582547 19 C 1.467396 2.158955 2.216074 3.055835 2.984956 20 H 2.277389 3.207006 3.016335 4.122766 3.867589 21 C 2.174555 1.466174 2.671928 2.213281 2.595064 22 H 3.220204 2.281277 3.593481 2.738670 3.377816 6 7 8 9 10 6 C 0.000000 7 O 3.367823 0.000000 8 O 1.210230 3.908165 0.000000 9 O 1.379122 3.732727 2.255354 0.000000 10 O 3.724280 2.267857 4.745974 3.435100 0.000000 11 C 2.412348 4.595106 2.668787 1.455920 4.494444 12 H 2.690913 5.406885 2.616553 2.098151 5.437220 13 H 2.711534 4.230992 2.712178 2.090254 4.543599 14 H 3.260314 5.107905 3.715366 2.001027 4.564075 15 C 4.356550 2.686805 5.230868 3.785112 1.454187 16 H 5.215577 3.691056 6.171218 4.498261 2.003871 17 H 3.859621 2.966348 4.656586 3.076915 2.071802 18 H 4.842386 2.432343 5.557254 4.476066 2.107750 19 C 2.576011 3.956882 3.677635 2.808742 3.165126 20 H 2.948209 4.832682 4.027645 2.835654 3.780225 21 C 3.535071 3.706251 4.598241 3.836358 2.812398 22 H 4.591158 4.521286 5.654889 4.814015 3.397078 11 12 13 14 15 11 C 0.000000 12 H 1.094579 0.000000 13 H 1.094904 1.800331 0.000000 14 H 1.094618 1.816154 1.817453 0.000000 15 C 4.421755 5.484838 4.262610 4.319776 0.000000 16 H 5.115990 6.181468 5.076791 4.810135 1.094659 17 H 3.460225 4.547284 3.284326 3.305426 1.094735 18 H 5.018697 6.070334 4.639237 5.045512 1.095824 19 C 4.247952 4.646931 4.829479 4.579601 4.393375 20 H 4.142975 4.432353 4.924888 4.311913 4.852840 21 C 5.286256 5.823071 5.706012 5.580622 4.239196 22 H 6.254494 6.796385 6.711313 6.453291 4.821767 16 17 18 19 20 16 H 0.000000 17 H 1.815258 0.000000 18 H 1.816512 1.805699 0.000000 19 C 4.872984 4.366296 5.122717 0.000000 20 H 5.203788 4.682931 5.715685 1.072409 0.000000 21 C 4.629379 4.546882 4.844672 1.357632 2.227756 22 H 5.016944 5.269258 5.429958 2.227436 2.827719 21 22 21 C 0.000000 22 H 1.070169 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1812615 0.8139236 0.6507748 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2958708193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000410 0.000178 -0.000086 Rot= 1.000000 0.000028 -0.000036 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.160499086127 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=5.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.65D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.50D-05 Max=3.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.05D-06 Max=5.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.12D-06 Max=1.39D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.65D-07 Max=2.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=5.29D-08 Max=5.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.94D-09 Max=7.35D-08 NDo= 69 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 -0.020758477 -0.003120829 0.010524096 2 6 0.039434457 0.000867571 0.005455356 3 1 0.002371585 0.001785246 -0.001796715 4 1 0.004953808 0.000981686 0.000982518 5 6 -0.001618017 -0.003050793 0.000048474 6 6 -0.010384428 -0.003562849 0.004239670 7 8 -0.001884527 -0.002706144 0.000572725 8 8 -0.004625426 0.002151323 -0.002715584 9 8 -0.002946095 0.001331440 0.000654862 10 8 -0.001400787 -0.000649291 -0.000137045 11 6 -0.000555490 0.001562009 0.000321048 12 1 -0.000087235 0.000191593 0.000019098 13 1 -0.000010985 0.000087743 -0.000006522 14 1 -0.000069132 0.000180978 -0.000004220 15 6 -0.000507290 -0.000708903 -0.000305513 16 1 -0.000010974 -0.000074182 -0.000038766 17 1 -0.000021688 0.000026101 -0.000030002 18 1 -0.000021478 -0.000099243 -0.000033530 19 6 -0.002603478 0.009118805 -0.007021110 20 1 0.000902393 0.002643008 0.000345894 21 6 0.001010068 -0.003988650 -0.010199907 22 1 -0.001166805 -0.002966617 -0.000874825 ------------------------------------------------------------------- Cartesian Forces: Max 0.039434457 RMS 0.006356436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001811 at pt 29 Maximum DWI gradient std dev = 0.002481268 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 = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 1.23802 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361405 1.423076 0.166699 2 6 0 -1.498741 1.191897 0.408379 3 1 0 0.467896 2.270478 0.867591 4 1 0 -2.009447 1.718807 1.225267 5 6 0 -1.478352 -0.279066 0.609798 6 6 0 1.558940 0.512111 0.332602 7 8 0 -1.223791 -0.839935 1.651821 8 8 0 2.400972 0.549545 1.201338 9 8 0 1.643870 -0.401740 -0.696950 10 8 0 -1.742702 -0.955902 -0.552988 11 6 0 2.732493 -1.366477 -0.625740 12 1 0 3.693170 -0.842712 -0.597642 13 1 0 2.605793 -1.988230 0.266504 14 1 0 2.601346 -1.937723 -1.550245 15 6 0 -1.565730 -2.398770 -0.509477 16 1 0 -2.138413 -2.738761 -1.378210 17 1 0 -0.496669 -2.609892 -0.614504 18 1 0 -1.957610 -2.809291 0.427932 19 6 0 -0.148732 1.709455 -1.185061 20 1 0 0.421479 1.753190 -2.091458 21 6 0 -1.473948 1.818058 -0.922744 22 1 0 -2.290665 2.259402 -1.453740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.889973 0.000000 3 H 1.104844 2.289514 0.000000 4 H 2.613228 1.098072 2.563103 0.000000 5 C 2.545256 1.484828 3.217842 2.156933 0.000000 6 C 1.513760 3.133252 2.137393 3.871221 3.150863 7 O 3.136823 2.397934 3.626499 2.710418 1.210450 8 O 2.448135 4.031025 2.609556 4.562843 4.010694 9 O 2.391769 3.692890 3.312318 4.640944 3.386873 10 O 3.256494 2.365752 4.161047 3.222951 1.371152 11 C 3.745881 5.051536 4.537167 5.952411 4.521087 12 H 4.101057 5.666361 4.716063 6.511851 5.340434 13 H 4.084636 5.194280 4.802969 5.996815 4.440646 14 H 4.388645 5.517377 5.301556 6.506389 4.905187 15 C 4.333310 3.706728 5.275778 4.490063 2.398657 16 H 5.094774 4.364762 6.076919 5.163782 3.230783 17 H 4.196594 4.062516 5.190858 4.940738 2.809870 18 H 4.833116 4.027462 5.646276 4.598055 2.581629 19 C 1.472925 2.151614 2.215481 3.045001 2.990589 20 H 2.282950 3.201794 3.004283 4.112329 3.877654 21 C 2.170580 1.471251 2.679690 2.215978 2.597427 22 H 3.218500 2.287837 3.605324 2.747437 3.370736 6 7 8 9 10 6 C 0.000000 7 O 3.363326 0.000000 8 O 1.210422 3.908004 0.000000 9 O 1.379244 3.732589 2.254250 0.000000 10 O 3.720238 2.268017 4.744898 3.434631 0.000000 11 C 2.413449 4.595293 2.668194 1.456327 4.494578 12 H 2.693665 5.407087 2.616195 2.098558 5.437233 13 H 2.711453 4.231241 2.712225 2.090572 4.543862 14 H 3.260891 5.107841 3.714546 2.001029 4.563907 15 C 4.352687 2.686652 5.230122 3.784813 1.454331 16 H 5.212050 3.690957 6.170335 4.497938 2.004037 17 H 3.856091 2.966089 4.655711 3.076466 2.071730 18 H 4.838070 2.432028 5.556723 4.475748 2.107947 19 C 2.579356 3.962707 3.679848 2.812262 3.169288 20 H 2.951299 4.841834 4.026122 2.842994 3.793382 21 C 3.532676 3.708893 4.597375 3.833964 2.811370 22 H 4.589499 4.515376 5.655485 4.809883 3.383755 11 12 13 14 15 11 C 0.000000 12 H 1.094541 0.000000 13 H 1.094865 1.800374 0.000000 14 H 1.094637 1.816200 1.817456 0.000000 15 C 4.421976 5.484990 4.262898 4.319756 0.000000 16 H 5.116161 6.181557 5.076995 4.810049 1.094649 17 H 3.460303 4.547303 3.284496 3.305317 1.094758 18 H 5.018865 6.070465 4.639488 5.045483 1.095825 19 C 4.251548 4.649605 4.833977 4.582380 4.397933 20 H 4.149872 4.435556 4.932488 4.320599 4.867282 21 C 5.284281 5.821039 5.704948 5.577426 4.238024 22 H 6.250176 6.794284 6.706484 6.446468 4.807882 16 17 18 19 20 16 H 0.000000 17 H 1.815262 0.000000 18 H 1.816539 1.805763 0.000000 19 C 4.876758 4.370739 5.127656 0.000000 20 H 5.219137 4.696901 5.729191 1.071732 0.000000 21 C 4.627479 4.544978 4.844648 1.355287 2.227722 22 H 5.001052 5.256688 5.416943 2.227669 2.831724 21 22 21 C 0.000000 22 H 1.069471 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804252 0.8151006 0.6516337 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3819851748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000399 0.000163 -0.000082 Rot= 1.000000 0.000026 -0.000035 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163496311958 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=4.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.59D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=3.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.79D-06 Max=5.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.89D-07 Max=1.22D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.44D-07 Max=2.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=4.55D-08 Max=4.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.10D-09 Max=6.62D-08 NDo= 69 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 -0.021350346 -0.002954498 0.010374385 2 6 0.041998129 0.000810926 0.005306888 3 1 0.002341317 0.001682035 -0.001825926 4 1 0.005126305 0.000955989 0.000954996 5 6 -0.001335169 -0.003072751 0.000210448 6 6 -0.011203941 -0.003673575 0.004480299 7 8 -0.002217063 -0.003101696 0.000684591 8 8 -0.005296375 0.002369112 -0.002932007 9 8 -0.003388002 0.001444393 0.000742497 10 8 -0.001578005 -0.000600897 -0.000068004 11 6 -0.000686703 0.001789297 0.000376793 12 1 -0.000106052 0.000224068 0.000024587 13 1 -0.000012842 0.000100830 -0.000005732 14 1 -0.000076533 0.000204323 -0.000002607 15 6 -0.000605428 -0.000745641 -0.000322671 16 1 -0.000015281 -0.000077081 -0.000041990 17 1 -0.000027545 0.000033891 -0.000032360 18 1 -0.000026776 -0.000109172 -0.000037323 19 6 -0.002139285 0.009668808 -0.007267424 20 1 0.000946965 0.002743811 0.000368168 21 6 0.000863072 -0.004585883 -0.010176344 22 1 -0.001210442 -0.003106290 -0.000811266 ------------------------------------------------------------------- Cartesian Forces: Max 0.041998129 RMS 0.006686419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001725 at pt 29 Maximum DWI gradient std dev = 0.002110336 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 1.41488 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351879 1.421793 0.171218 2 6 0 -1.479651 1.192226 0.410692 3 1 0 0.480152 2.279381 0.858211 4 1 0 -1.982106 1.723792 1.230265 5 6 0 -1.478862 -0.280430 0.609924 6 6 0 1.553815 0.510462 0.334625 7 8 0 -1.224587 -0.841034 1.652069 8 8 0 2.399097 0.550367 1.200333 9 8 0 1.642667 -0.401244 -0.696688 10 8 0 -1.743255 -0.956091 -0.552995 11 6 0 2.732156 -1.365631 -0.625560 12 1 0 3.692556 -0.841437 -0.597496 13 1 0 2.605720 -1.987662 0.266477 14 1 0 2.600924 -1.936583 -1.550254 15 6 0 -1.566022 -2.399105 -0.509623 16 1 0 -2.138508 -2.739171 -1.378440 17 1 0 -0.496834 -2.609692 -0.614681 18 1 0 -1.957768 -2.809890 0.427724 19 6 0 -0.149595 1.713853 -1.188322 20 1 0 0.426621 1.767884 -2.089564 21 6 0 -1.473561 1.815889 -0.927229 22 1 0 -2.297262 2.242769 -1.457902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.861330 0.000000 3 H 1.106288 2.285390 0.000000 4 H 2.580750 1.098510 2.551435 0.000000 5 C 2.538038 1.486072 3.232958 2.157541 0.000000 6 C 1.517194 3.110065 2.134472 3.844097 3.146177 7 O 3.130263 2.395875 3.643259 2.707413 1.210371 8 O 2.451441 4.010013 2.605549 4.535720 4.009660 9 O 2.396426 3.676180 3.309819 4.622543 3.386115 10 O 3.250907 2.369271 4.171729 3.227823 1.370694 11 C 3.751041 5.035451 4.534227 5.934045 4.520704 12 H 4.107707 5.648358 4.709366 6.490216 5.340052 13 H 4.088185 5.179067 4.803732 5.979291 4.440316 14 H 4.393217 5.503258 5.298371 6.491055 4.904475 15 C 4.329104 3.708382 5.286401 4.494287 2.397867 16 H 5.090882 4.369321 6.086530 5.171832 3.230190 17 H 4.194141 4.058559 5.198745 4.938517 2.808826 18 H 4.827774 4.030610 5.659457 4.604231 2.580836 19 C 1.478216 2.144293 2.214656 3.034430 2.996299 20 H 2.288340 3.196332 2.992302 4.101851 3.887634 21 C 2.166593 1.476153 2.686935 2.218532 2.599504 22 H 3.216516 2.294291 3.616594 2.755885 3.363364 6 7 8 9 10 6 C 0.000000 7 O 3.358827 0.000000 8 O 1.210597 3.907832 0.000000 9 O 1.379387 3.732455 2.253096 0.000000 10 O 3.716089 2.268163 4.743697 3.434089 0.000000 11 C 2.414574 4.595499 2.667558 1.456740 4.494696 12 H 2.696422 5.407295 2.615788 2.098966 5.437202 13 H 2.711415 4.231533 2.712264 2.090905 4.544145 14 H 3.261477 5.107802 3.713676 2.001025 4.563747 15 C 4.348760 2.686462 5.229293 3.784459 1.454504 16 H 5.208450 3.690821 6.169359 4.497551 2.004235 17 H 3.852493 2.965795 4.654747 3.075944 2.071659 18 H 4.833696 2.431660 5.556125 4.475378 2.108174 19 C 2.582464 3.968738 3.681739 2.815588 3.173640 20 H 2.954381 4.851058 4.024480 2.850260 3.806501 21 C 3.530074 3.711335 4.596254 3.831410 2.810099 22 H 4.587465 4.509145 5.655637 4.805548 3.370235 11 12 13 14 15 11 C 0.000000 12 H 1.094502 0.000000 13 H 1.094824 1.800415 0.000000 14 H 1.094654 1.816247 1.817456 0.000000 15 C 4.422199 5.485134 4.263220 4.319754 0.000000 16 H 5.116327 6.181632 5.077225 4.809977 1.094635 17 H 3.460373 4.547308 3.284692 3.305219 1.094782 18 H 5.019032 6.070588 4.639771 5.045467 1.095824 19 C 4.254928 4.651957 4.838327 4.584979 4.402649 20 H 4.156647 4.438599 4.939993 4.329148 4.881664 21 C 5.282152 5.818838 5.703724 5.574104 4.236640 22 H 6.245670 6.791947 6.701437 6.439545 4.793844 16 17 18 19 20 16 H 0.000000 17 H 1.815264 0.000000 18 H 1.816562 1.805829 0.000000 19 C 4.880711 4.375235 5.132772 0.000000 20 H 5.234417 4.710756 5.742653 1.071066 0.000000 21 C 4.625399 4.542846 4.844398 1.353317 2.228008 22 H 4.985102 5.243944 5.403721 2.228206 2.836204 21 22 21 C 0.000000 22 H 1.068795 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1796471 0.8163168 0.6525194 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4757608856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000386 0.000150 -0.000076 Rot= 1.000000 0.000023 -0.000035 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166594238040 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=4.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.53D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=3.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.54D-06 Max=4.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.52D-07 Max=9.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.19D-07 Max=2.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.81D-08 Max=4.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.28D-09 Max=5.93D-08 NDo= 69 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 -0.021270051 -0.002677037 0.009909476 2 6 0.043621412 0.000675309 0.005050800 3 1 0.002246281 0.001538470 -0.001799799 4 1 0.005172300 0.000902179 0.000905434 5 6 -0.000926137 -0.003015086 0.000374887 6 6 -0.011816809 -0.003706597 0.004607747 7 8 -0.002557346 -0.003484502 0.000805316 8 8 -0.005945786 0.002557521 -0.003082771 9 8 -0.003824969 0.001524501 0.000823768 10 8 -0.001739917 -0.000523991 0.000024310 11 6 -0.000829289 0.002013684 0.000432465 12 1 -0.000126210 0.000257431 0.000030672 13 1 -0.000014913 0.000114017 -0.000004418 14 1 -0.000082703 0.000226347 -0.000000588 15 6 -0.000707324 -0.000761277 -0.000333210 16 1 -0.000020578 -0.000077108 -0.000044634 17 1 -0.000034261 0.000041623 -0.000034420 18 1 -0.000032924 -0.000117053 -0.000040717 19 6 -0.001629020 0.010069030 -0.007378355 20 1 0.000969643 0.002791721 0.000380979 21 6 0.000774499 -0.005158943 -0.009906852 22 1 -0.001225899 -0.003190238 -0.000720087 ------------------------------------------------------------------- Cartesian Forces: Max 0.043621412 RMS 0.006868011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001648 at pt 29 Maximum DWI gradient std dev = 0.001831533 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 = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 1.59174 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342634 1.420671 0.175422 2 6 0 -1.460263 1.192476 0.412850 3 1 0 0.491644 2.287326 0.849164 4 1 0 -1.955125 1.728370 1.234892 5 6 0 -1.479163 -0.281740 0.610122 6 6 0 1.548524 0.508832 0.336657 7 8 0 -1.225486 -0.842244 1.652356 8 8 0 2.397034 0.551238 1.199302 9 8 0 1.641334 -0.400732 -0.696404 10 8 0 -1.743853 -0.956248 -0.552968 11 6 0 2.731758 -1.364697 -0.625358 12 1 0 3.691841 -0.840000 -0.597319 13 1 0 2.605635 -1.987031 0.266459 14 1 0 2.600478 -1.935344 -1.550253 15 6 0 -1.566356 -2.399439 -0.509771 16 1 0 -2.138632 -2.739568 -1.378679 17 1 0 -0.497034 -2.609455 -0.614867 18 1 0 -1.957958 -2.810518 0.427503 19 6 0 -0.150214 1.718347 -1.191570 20 1 0 0.431768 1.782548 -2.087647 21 6 0 -1.473205 1.813498 -0.931498 22 1 0 -2.303797 2.226006 -1.461483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.832726 0.000000 3 H 1.107801 2.280133 0.000000 4 H 2.548892 1.099010 2.539270 0.000000 5 C 2.531030 1.487476 3.246739 2.158105 0.000000 6 C 1.520400 3.086417 2.131361 3.817021 3.141126 7 O 3.124279 2.394072 3.658943 2.704571 1.210276 8 O 2.454547 3.988538 2.601367 4.508679 4.008227 9 O 2.400877 3.659052 3.306996 4.604074 3.385065 10 O 3.245570 2.372812 4.181410 3.232375 1.370328 11 C 3.755987 5.018969 4.530960 5.915612 4.520073 12 H 4.113994 5.629882 4.702525 6.468519 5.339367 13 H 4.091686 5.163547 4.804022 5.961761 4.439786 14 H 4.397573 5.488774 5.294839 6.475596 4.903579 15 C 4.325156 3.710031 5.296020 4.498199 2.397167 16 H 5.087190 4.373869 6.095186 5.179469 3.229729 17 H 4.191839 4.054466 5.205702 4.936027 2.807746 18 H 4.822782 4.033841 5.671539 4.610140 2.580177 19 C 1.483299 2.137038 2.213665 3.024156 3.002090 20 H 2.293551 3.190681 2.980477 4.091387 3.897550 21 C 2.162604 1.480914 2.693678 2.220977 2.601279 22 H 3.214283 2.300621 3.627304 2.763991 3.355646 6 7 8 9 10 6 C 0.000000 7 O 3.354341 0.000000 8 O 1.210754 3.907647 0.000000 9 O 1.379542 3.732327 2.251896 0.000000 10 O 3.711824 2.268293 4.742352 3.433462 0.000000 11 C 2.415704 4.595729 2.666877 1.457155 4.494793 12 H 2.699160 5.407508 2.615323 2.099370 5.437117 13 H 2.711410 4.231872 2.712291 2.091250 4.544450 14 H 3.262059 5.107795 3.712753 2.001012 4.563597 15 C 4.344762 2.686232 5.228373 3.784036 1.454706 16 H 5.204767 3.690643 6.168278 4.497087 2.004465 17 H 3.848820 2.965464 4.653689 3.075341 2.071590 18 H 4.829260 2.431231 5.555451 4.474945 2.108431 19 C 2.585365 3.975016 3.683325 2.818746 3.178200 20 H 2.957489 4.860416 4.022739 2.857502 3.819629 21 C 3.527211 3.713574 4.594819 3.828634 2.808564 22 H 4.585015 4.502544 5.655301 4.800953 3.356438 11 12 13 14 15 11 C 0.000000 12 H 1.094464 0.000000 13 H 1.094780 1.800453 0.000000 14 H 1.094670 1.816297 1.817454 0.000000 15 C 4.422424 5.485266 4.263581 4.319779 0.000000 16 H 5.116489 6.181690 5.077486 4.809924 1.094618 17 H 3.460438 4.547301 3.284920 3.305140 1.094807 18 H 5.019199 6.070702 4.640092 5.045471 1.095819 19 C 4.258113 4.653994 4.842560 4.587420 4.407547 20 H 4.163339 4.441499 4.947448 4.337605 4.896040 21 C 5.279807 5.816393 5.702286 5.570599 4.235017 22 H 6.240919 6.789318 6.696117 6.432466 4.779573 16 17 18 19 20 16 H 0.000000 17 H 1.815264 0.000000 18 H 1.816582 1.805896 0.000000 19 C 4.884857 4.379811 5.138089 0.000000 20 H 5.249678 4.724558 5.756129 1.070410 0.000000 21 C 4.623113 4.540450 4.843903 1.351664 2.228578 22 H 4.969010 5.230950 5.390217 2.229011 2.841135 21 22 21 C 0.000000 22 H 1.068143 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1789279 0.8175749 0.6534353 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5774580573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000372 0.000137 -0.000070 Rot= 1.000000 0.000020 -0.000034 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.169726683598 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.24D-05 Max=2.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=4.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=7.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.87D-07 Max=1.99D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=3.26D-08 Max=3.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.50D-09 Max=5.24D-08 NDo= 69 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 -0.020530091 -0.002299897 0.009176861 2 6 0.044289148 0.000456590 0.004725678 3 1 0.002104447 0.001373166 -0.001726269 4 1 0.005103884 0.000826356 0.000841274 5 6 -0.000409332 -0.002896824 0.000534044 6 6 -0.012216314 -0.003671897 0.004621985 7 8 -0.002899457 -0.003849404 0.000934171 8 8 -0.006562436 0.002713918 -0.003161704 9 8 -0.004253317 0.001567400 0.000895894 10 8 -0.001882724 -0.000423369 0.000138271 11 6 -0.000981673 0.002232887 0.000486908 12 1 -0.000147522 0.000291406 0.000037272 13 1 -0.000017199 0.000127211 -0.000002586 14 1 -0.000087408 0.000246760 0.000001775 15 6 -0.000811864 -0.000755274 -0.000337744 16 1 -0.000026950 -0.000074072 -0.000046735 17 1 -0.000041845 0.000048862 -0.000036271 18 1 -0.000040005 -0.000122659 -0.000043704 19 6 -0.001106924 0.010338756 -0.007375399 20 1 0.000971282 0.002795896 0.000383563 21 6 0.000761745 -0.005699884 -0.009437399 22 1 -0.001215444 -0.003225928 -0.000609886 ------------------------------------------------------------------- Cartesian Forces: Max 0.044289148 RMS 0.006906193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001588 at pt 29 Maximum DWI gradient std dev = 0.001632366 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 = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 1.76859 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333776 1.419731 0.179287 2 6 0 -1.440617 1.192614 0.414870 3 1 0 0.502398 2.294405 0.840500 4 1 0 -1.928535 1.732534 1.239181 5 6 0 -1.479216 -0.282999 0.610390 6 6 0 1.543056 0.507217 0.338688 7 8 0 -1.226508 -0.843583 1.652689 8 8 0 2.394753 0.552163 1.198249 9 8 0 1.639848 -0.400209 -0.696096 10 8 0 -1.744500 -0.956370 -0.552899 11 6 0 2.731287 -1.363659 -0.625130 12 1 0 3.691003 -0.838370 -0.597103 13 1 0 2.605538 -1.986325 0.266452 14 1 0 2.600007 -1.933991 -1.550237 15 6 0 -1.566740 -2.399768 -0.509921 16 1 0 -2.138793 -2.739944 -1.378931 17 1 0 -0.497277 -2.609180 -0.615063 18 1 0 -1.958191 -2.811174 0.427264 19 6 0 -0.150604 1.722975 -1.194821 20 1 0 0.436914 1.797268 -2.085724 21 6 0 -1.472837 1.810854 -0.935557 22 1 0 -2.310271 2.209017 -1.464480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.804315 0.000000 3 H 1.109365 2.273853 0.000000 4 H 2.517792 1.099575 2.526674 0.000000 5 C 2.524298 1.489010 3.259257 2.158619 0.000000 6 C 1.523302 3.062332 2.128104 3.790018 3.135665 7 O 3.118973 2.392517 3.673654 2.701890 1.210167 8 O 2.457353 3.966601 2.596999 4.481716 4.006334 9 O 2.405057 3.641510 3.303917 4.585548 3.383667 10 O 3.240553 2.376353 4.190185 3.236607 1.370054 11 C 3.760639 5.002091 4.527411 5.897119 4.519145 12 H 4.119803 5.610928 4.695550 6.446759 5.338319 13 H 4.095084 5.147722 4.803892 5.944235 4.439012 14 H 4.401648 5.473934 5.291023 6.460028 4.902464 15 C 4.321520 3.711651 5.304736 4.501796 2.396554 16 H 5.083753 4.378378 6.102986 5.186693 3.229400 17 H 4.189722 4.050221 5.211829 4.933275 2.806610 18 H 4.818211 4.037122 5.682623 4.615774 2.579656 19 C 1.488205 2.129911 2.212572 3.014216 3.007978 20 H 2.298574 3.184918 2.968875 4.080997 3.907441 21 C 2.158635 1.485568 2.699954 2.223348 2.602731 22 H 3.211841 2.306801 3.637489 2.771739 3.347518 6 7 8 9 10 6 C 0.000000 7 O 3.349887 0.000000 8 O 1.210889 3.907449 0.000000 9 O 1.379699 3.732207 2.250652 0.000000 10 O 3.707430 2.268404 4.740845 3.432729 0.000000 11 C 2.416819 4.595985 2.666146 1.457570 4.494861 12 H 2.701849 5.407727 2.614791 2.099767 5.436964 13 H 2.711427 4.232267 2.712304 2.091606 4.544774 14 H 3.262619 5.107832 3.711774 2.000987 4.563460 15 C 4.340683 2.685955 5.227348 3.783530 1.454938 16 H 5.200989 3.690416 6.167080 4.496527 2.004728 17 H 3.845067 2.965099 4.652530 3.074642 2.071524 18 H 4.824759 2.430729 5.554689 4.474435 2.108716 19 C 2.588089 3.981596 3.684621 2.821765 3.182995 20 H 2.960668 4.869990 4.020932 2.864790 3.832837 21 C 3.524029 3.715606 4.593004 3.825565 2.806734 22 H 4.582103 4.495515 5.654427 4.796031 3.342267 11 12 13 14 15 11 C 0.000000 12 H 1.094426 0.000000 13 H 1.094735 1.800490 0.000000 14 H 1.094686 1.816349 1.817451 0.000000 15 C 4.422650 5.485383 4.263987 4.319836 0.000000 16 H 5.116646 6.181729 5.077785 4.809900 1.094598 17 H 3.460499 4.547284 3.285191 3.305087 1.094832 18 H 5.019366 6.070806 4.640459 5.045506 1.095813 19 C 4.261122 4.655717 4.846705 4.589726 4.412657 20 H 4.170005 4.444285 4.954920 4.346034 4.910488 21 C 5.277173 5.813621 5.700573 5.566844 4.233122 22 H 6.235850 6.786324 6.690455 6.425161 4.764968 16 17 18 19 20 16 H 0.000000 17 H 1.815260 0.000000 18 H 1.816599 1.805967 0.000000 19 C 4.889217 4.384504 5.143641 0.000000 20 H 5.264990 4.738390 5.769694 1.069768 0.000000 21 C 4.620589 4.537746 4.843139 1.350274 2.229399 22 H 4.952670 5.217612 5.376335 2.230047 2.846490 21 22 21 C 0.000000 22 H 1.067515 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1782677 0.8188775 0.6543848 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.6872599676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000358 0.000126 -0.000063 Rot= 1.000000 0.000017 -0.000034 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172831217773 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.88D-05 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=2.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.19D-07 Max=6.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.46D-07 Max=1.59D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.88D-08 Max=2.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.71D-09 Max=4.49D-08 NDo= 69 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 -0.019149307 -0.001828874 0.008217047 2 6 0.043989426 0.000156083 0.004361147 3 1 0.001932582 0.001201276 -0.001614420 4 1 0.004933292 0.000734018 0.000768630 5 6 0.000194394 -0.002737006 0.000682832 6 6 -0.012394439 -0.003576867 0.004523253 7 8 -0.003236468 -0.004191986 0.001070453 8 8 -0.007133157 0.002834446 -0.003162119 9 8 -0.004668884 0.001568276 0.000955761 10 8 -0.002002334 -0.000304250 0.000271571 11 6 -0.001142002 0.002443983 0.000538780 12 1 -0.000169797 0.000325663 0.000044313 13 1 -0.000019680 0.000140280 -0.000000259 14 1 -0.000090361 0.000265192 0.000004421 15 6 -0.000917984 -0.000727463 -0.000337120 16 1 -0.000034489 -0.000067841 -0.000048337 17 1 -0.000050293 0.000055143 -0.000037985 18 1 -0.000048100 -0.000125796 -0.000046291 19 6 -0.000594600 0.010493304 -0.007273022 20 1 0.000952473 0.002764404 0.000375340 21 6 0.000830596 -0.006202435 -0.008805406 22 1 -0.001180866 -0.003219551 -0.000488589 ------------------------------------------------------------------- Cartesian Forces: Max 0.043989426 RMS 0.006806102 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= -0.0004981395 Current lowest Hessian eigenvalue = 0.0000377051 Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001542 at pt 29 Maximum DWI gradient std dev = 0.001508638 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 = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 1.94545 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325432 1.419003 0.182779 2 6 0 -1.420763 1.192604 0.416777 3 1 0 0.512473 2.300726 0.832252 4 1 0 -1.902360 1.736274 1.243174 5 6 0 -1.478979 -0.284214 0.610732 6 6 0 1.537403 0.505613 0.340707 7 8 0 -1.227672 -0.845074 1.653080 8 8 0 2.392222 0.553148 1.197179 9 8 0 1.638180 -0.399679 -0.695760 10 8 0 -1.745202 -0.956452 -0.552780 11 6 0 2.730728 -1.362497 -0.624873 12 1 0 3.690019 -0.836506 -0.596843 13 1 0 2.605424 -1.985528 0.266458 14 1 0 2.599512 -1.932505 -1.550207 15 6 0 -1.567183 -2.400089 -0.510074 16 1 0 -2.139004 -2.740289 -1.379197 17 1 0 -0.497577 -2.608867 -0.615274 18 1 0 -1.958477 -2.811859 0.427006 19 6 0 -0.150773 1.727782 -1.198097 20 1 0 0.442050 1.812157 -2.083820 21 6 0 -1.472412 1.807913 -0.939409 22 1 0 -2.316684 2.191679 -1.466890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.776291 0.000000 3 H 1.110961 2.266706 0.000000 4 H 2.487601 1.100203 2.513739 0.000000 5 C 2.517935 1.490637 3.270607 2.159075 0.000000 6 C 1.525810 3.037843 2.124742 3.763103 3.129745 7 O 3.114476 2.391205 3.687535 2.699367 1.210045 8 O 2.459743 3.944210 2.592423 4.454811 4.003911 9 O 2.408889 3.623567 3.300640 4.566967 3.381854 10 O 3.235948 2.379861 4.198168 3.240512 1.369868 11 C 3.764903 4.984822 4.523612 5.878562 4.517859 12 H 4.124994 5.591494 4.688425 6.424917 5.336835 13 H 4.098316 5.131598 4.803388 5.926710 4.437943 14 H 4.405371 5.458749 5.286973 6.444360 4.901083 15 C 4.318275 3.713210 5.312670 4.505077 2.396020 16 H 5.080642 4.382811 6.110046 5.193500 3.229203 17 H 4.187836 4.045810 5.217244 4.930263 2.805397 18 H 4.814155 4.040416 5.692833 4.621125 2.579276 19 C 1.492962 2.122995 2.211442 3.004653 3.013988 20 H 2.303398 3.179136 2.957555 4.070739 3.917364 21 C 2.154716 1.490138 2.705811 2.225681 2.603839 22 H 3.209239 2.312796 3.647200 2.779120 3.338908 6 7 8 9 10 6 C 0.000000 7 O 3.345492 0.000000 8 O 1.211000 3.907237 0.000000 9 O 1.379846 3.732095 2.249373 0.000000 10 O 3.702897 2.268493 4.739149 3.431867 0.000000 11 C 2.417892 4.596273 2.665362 1.457980 4.494888 12 H 2.704447 5.407948 2.614178 2.100154 5.436723 13 H 2.711450 4.232727 2.712300 2.091970 4.545117 14 H 3.263135 5.107924 3.710737 2.000949 4.563341 15 C 4.336518 2.685624 5.226205 3.782918 1.455198 16 H 5.197107 3.690132 6.165749 4.495849 2.005024 17 H 3.841227 2.964699 4.651265 3.073832 2.071461 18 H 4.820192 2.430140 5.553830 4.473830 2.109029 19 C 2.590667 3.988547 3.685639 2.824674 3.188064 20 H 2.963982 4.879885 4.019108 2.872221 3.846213 21 C 3.520464 3.717424 4.590734 3.822121 2.804570 22 H 4.578669 4.487987 5.652950 4.790691 3.327599 11 12 13 14 15 11 C 0.000000 12 H 1.094391 0.000000 13 H 1.094687 1.800524 0.000000 14 H 1.094701 1.816404 1.817448 0.000000 15 C 4.422874 5.485480 4.264447 4.319938 0.000000 16 H 5.116797 6.181746 5.078133 4.809917 1.094573 17 H 3.460561 4.547258 3.285516 3.305075 1.094858 18 H 5.019536 6.070897 4.640882 5.045582 1.095803 19 C 4.263972 4.657119 4.850795 4.591923 4.418021 20 H 4.176721 4.447001 4.962500 4.354525 4.925111 21 C 5.274165 5.810421 5.698513 5.562766 4.230909 22 H 6.230371 6.782872 6.684362 6.417540 4.749903 16 17 18 19 20 16 H 0.000000 17 H 1.815250 0.000000 18 H 1.816613 1.806041 0.000000 19 C 4.893825 4.389360 5.149476 0.000000 20 H 5.280445 4.752366 5.783451 1.069141 0.000000 21 C 4.617781 4.534679 4.842071 1.349100 2.230440 22 H 4.935947 5.203810 5.361954 2.231282 2.852236 21 22 21 C 0.000000 22 H 1.066915 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1776664 0.8202273 0.6553715 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.8052775014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000343 0.000117 -0.000055 Rot= 1.000000 0.000014 -0.000033 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175849135581 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.54D-05 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.93D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.74D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=9.59D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.28D-08 Max=1.77D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=3.08D-08 NDo= 69 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 -0.017158825 -0.001265373 0.007065087 2 6 0.042718625 -0.000219005 0.003978361 3 1 0.001745537 0.001034658 -0.001473814 4 1 0.004672478 0.000630086 0.000692221 5 6 0.000861814 -0.002554212 0.000818606 6 6 -0.012340776 -0.003426062 0.004311524 7 8 -0.003560249 -0.004508376 0.001213400 8 8 -0.007642223 0.002913633 -0.003076526 9 8 -0.005066638 0.001521741 0.000999998 10 8 -0.002094130 -0.000172355 0.000421278 11 6 -0.001308028 0.002643128 0.000586442 12 1 -0.000192800 0.000359791 0.000051714 13 1 -0.000022302 0.000153038 0.000002525 14 1 -0.000091214 0.000281164 0.000007290 15 6 -0.001024687 -0.000678064 -0.000332442 16 1 -0.000043288 -0.000058360 -0.000049488 17 1 -0.000059600 0.000059971 -0.000039639 18 1 -0.000057282 -0.000126301 -0.000048501 19 6 -0.000104676 0.010543845 -0.007078993 20 1 0.000913479 0.002704051 0.000355916 21 6 0.000978220 -0.006661125 -0.008041401 22 1 -0.001123434 -0.003175872 -0.000363558 ------------------------------------------------------------------- Cartesian Forces: Max 0.042718625 RMS 0.006574383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001503 at pt 29 Maximum DWI gradient std dev = 0.001462436 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 = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 2.12229 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317767 1.418535 0.185851 2 6 0 -1.400774 1.192399 0.418590 3 1 0 0.521955 2.306408 0.824437 4 1 0 -1.876622 1.739574 1.246914 5 6 0 -1.478401 -0.285400 0.611152 6 6 0 1.531558 0.504016 0.342696 7 8 0 -1.229005 -0.846746 1.653543 8 8 0 2.389398 0.554202 1.196105 9 8 0 1.636291 -0.399149 -0.695396 10 8 0 -1.745966 -0.956489 -0.552599 11 6 0 2.730061 -1.361186 -0.624582 12 1 0 3.688853 -0.834357 -0.596526 13 1 0 2.605288 -1.984620 0.266482 14 1 0 2.598995 -1.930864 -1.550157 15 6 0 -1.567699 -2.400397 -0.510231 16 1 0 -2.139280 -2.740587 -1.379481 17 1 0 -0.497946 -2.608516 -0.615505 18 1 0 -1.958833 -2.812573 0.426724 19 6 0 -0.150718 1.732824 -1.201418 20 1 0 0.447159 1.827363 -2.081968 21 6 0 -1.471880 1.804620 -0.943055 22 1 0 -2.323027 2.173841 -1.468714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.748911 0.000000 3 H 1.112566 2.258897 0.000000 4 H 2.458508 1.100887 2.500591 0.000000 5 C 2.512070 1.492312 3.280912 2.159466 0.000000 6 C 1.527820 3.013006 2.121318 3.736295 3.123315 7 O 3.110968 2.390132 3.700764 2.697000 1.209912 8 O 2.461573 3.921382 2.587607 4.427936 4.000872 9 O 2.412277 3.605241 3.297223 4.548326 3.379544 10 O 3.231879 2.383293 4.205495 3.244083 1.369769 11 C 3.768662 4.967173 4.519584 5.859927 4.516139 12 H 4.129390 5.571581 4.681110 6.402961 5.334826 13 H 4.101308 5.115186 4.802553 5.909179 4.436516 14 H 4.408651 5.443244 5.282733 6.428599 4.899386 15 C 4.315525 3.714668 5.319963 4.508032 2.395556 16 H 5.077956 4.387121 6.116501 5.199883 3.229137 17 H 4.186251 4.041214 5.222079 4.926991 2.804078 18 H 4.810738 4.043674 5.702320 4.626178 2.579037 19 C 1.497589 2.116394 2.210334 2.995517 3.020163 20 H 2.308005 3.173456 2.946569 4.060680 3.927397 21 C 2.150889 1.494639 2.711309 2.228006 2.604570 22 H 3.206535 2.318554 3.656506 2.786127 3.329730 6 7 8 9 10 6 C 0.000000 7 O 3.341195 0.000000 8 O 1.211081 3.907013 0.000000 9 O 1.379968 3.731995 2.248072 0.000000 10 O 3.698214 2.268558 4.737234 3.430843 0.000000 11 C 2.418887 4.596597 2.664520 1.458377 4.494861 12 H 2.706899 5.408170 2.613467 2.100522 5.436369 13 H 2.711460 4.233262 2.712273 2.092340 4.545477 14 H 3.263580 5.108092 3.709642 2.000892 4.563246 15 C 4.332261 2.685231 5.224927 3.782173 1.455487 16 H 5.193109 3.689779 6.164268 4.495024 2.005351 17 H 3.837302 2.964264 4.649890 3.072890 2.071401 18 H 4.815563 2.429446 5.552858 4.473107 2.109368 19 C 2.593127 3.995959 3.686388 2.827502 3.193460 20 H 2.967518 4.890238 4.017337 2.879926 3.859870 21 C 3.516441 3.719012 4.587921 3.818201 2.802018 22 H 4.574642 4.479880 5.650792 4.784820 3.312286 11 12 13 14 15 11 C 0.000000 12 H 1.094358 0.000000 13 H 1.094639 1.800556 0.000000 14 H 1.094715 1.816461 1.817446 0.000000 15 C 4.423096 5.485551 4.264971 4.320099 0.000000 16 H 5.116942 6.181736 5.078544 4.809993 1.094545 17 H 3.460627 4.547229 3.285911 3.305122 1.094883 18 H 5.019710 6.070975 4.641377 5.045718 1.095792 19 C 4.266676 4.658178 4.854863 4.594035 4.423696 20 H 4.183594 4.449705 4.970308 4.363198 4.940036 21 C 5.270679 5.806672 5.696018 5.558276 4.228319 22 H 6.224362 6.778840 6.677724 6.409489 4.734222 16 17 18 19 20 16 H 0.000000 17 H 1.815235 0.000000 18 H 1.816623 1.806120 0.000000 19 C 4.898723 4.394439 5.155653 0.000000 20 H 5.296160 4.766630 5.797528 1.068533 0.000000 21 C 4.614628 4.531181 4.840649 1.348100 2.231670 22 H 4.918671 5.189396 5.346929 2.232682 2.858331 21 22 21 C 0.000000 22 H 1.066346 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1771234 0.8216270 0.6563993 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.9315200311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000328 0.000109 -0.000047 Rot= 1.000000 0.000010 -0.000033 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178726177243 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.22D-05 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=2.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.43D-07 Max=6.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.96D-08 Max=1.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=2.46D-08 NDo= 69 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 -0.014613737 -0.000608812 0.005754388 2 6 0.040492846 -0.000654468 0.003590719 3 1 0.001555920 0.000882274 -0.001314118 4 1 0.004333246 0.000519027 0.000615331 5 6 0.001566538 -0.002366399 0.000940709 6 6 -0.012042392 -0.003221120 0.003986397 7 8 -0.003861019 -0.004794951 0.001362076 8 8 -0.008070449 0.002944003 -0.002896538 9 8 -0.005440104 0.001421889 0.001025081 10 8 -0.002152664 -0.000034098 0.000583930 11 6 -0.001476769 0.002825138 0.000627845 12 1 -0.000216234 0.000393225 0.000059374 13 1 -0.000024990 0.000165202 0.000005709 14 1 -0.000089551 0.000294059 0.000010308 15 6 -0.001131014 -0.000607811 -0.000325134 16 1 -0.000053448 -0.000045640 -0.000050245 17 1 -0.000069757 0.000062794 -0.000041309 18 1 -0.000067612 -0.000124049 -0.000050379 19 6 0.000355547 0.010497688 -0.006795647 20 1 0.000854300 0.002620390 0.000325148 21 6 0.001195341 -0.007070031 -0.007171876 22 1 -0.001043999 -0.003098311 -0.000241770 ------------------------------------------------------------------- Cartesian Forces: Max 0.040492846 RMS 0.006221526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001455 at pt 29 Maximum DWI gradient std dev = 0.001498948 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17684 NET REACTION COORDINATE UP TO THIS POINT = 2.29913 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310990 1.418398 0.188434 2 6 0 -1.380756 1.191948 0.420331 3 1 0 0.530956 2.311585 0.817060 4 1 0 -1.851357 1.742413 1.250442 5 6 0 -1.477418 -0.286574 0.611662 6 6 0 1.525520 0.502426 0.344628 7 8 0 -1.230542 -0.848641 1.654097 8 8 0 2.386230 0.555330 1.195045 9 8 0 1.634132 -0.398632 -0.695001 10 8 0 -1.746798 -0.956476 -0.552340 11 6 0 2.729260 -1.359696 -0.624251 12 1 0 3.687463 -0.831857 -0.596140 13 1 0 2.605127 -1.983578 0.266529 14 1 0 2.598462 -1.929040 -1.550086 15 6 0 -1.568306 -2.400685 -0.510396 16 1 0 -2.139641 -2.740818 -1.379789 17 1 0 -0.498406 -2.608131 -0.615762 18 1 0 -1.959280 -2.813315 0.426412 19 6 0 -0.150429 1.738172 -1.204802 20 1 0 0.452205 1.843067 -2.080211 21 6 0 -1.471186 1.800899 -0.946486 22 1 0 -2.329279 2.155324 -1.469956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.722515 0.000000 3 H 1.114154 2.250694 0.000000 4 H 2.430759 1.101618 2.487407 0.000000 5 C 2.506881 1.493981 3.290317 2.159782 0.000000 6 C 1.529211 2.987911 2.117878 3.709632 3.116323 7 O 3.108689 2.389298 3.713561 2.694792 1.209768 8 O 2.462676 3.898159 2.582507 4.401066 3.997113 9 O 2.415111 3.586566 3.293722 4.529620 3.376636 10 O 3.228508 2.386588 4.212321 3.247300 1.369757 11 C 3.771776 4.949169 4.515333 5.841200 4.513891 12 H 4.132768 5.551202 4.673532 6.380851 5.332177 13 H 4.103974 5.098518 4.801427 5.891634 4.434650 14 H 4.411385 5.427456 5.278339 6.412754 4.897310 15 C 4.313411 3.715971 5.326776 4.510646 2.395149 16 H 5.075824 4.391240 6.122501 5.205822 3.229199 17 H 4.185067 4.036413 5.226488 4.923457 2.802617 18 H 4.808134 4.046833 5.711260 4.630910 2.578939 19 C 1.502089 2.110242 2.209303 2.986871 3.026556 20 H 2.312366 3.168029 2.935966 4.050899 3.937638 21 C 2.147208 1.499062 2.716518 2.230346 2.604881 22 H 3.203800 2.323999 3.665488 2.792753 3.319890 6 7 8 9 10 6 C 0.000000 7 O 3.337060 0.000000 8 O 1.211127 3.906777 0.000000 9 O 1.380047 3.731907 2.246769 0.000000 10 O 3.693374 2.268593 4.735064 3.429611 0.000000 11 C 2.419755 4.596965 2.663613 1.458752 4.494759 12 H 2.709123 5.408384 2.612631 2.100863 5.435866 13 H 2.711432 4.233886 2.712216 2.092708 4.545849 14 H 3.263920 5.108358 3.708488 2.000813 4.563185 15 C 4.327919 2.684764 5.223496 3.781258 1.455801 16 H 5.188993 3.689344 6.162619 4.494011 2.005710 17 H 3.833300 2.963797 4.648401 3.071788 2.071345 18 H 4.810890 2.428624 5.551759 4.472234 2.109728 19 C 2.595498 4.003942 3.686871 2.830280 3.199255 20 H 2.971392 4.901223 4.015722 2.888074 3.873944 21 C 3.511873 3.720350 4.584458 3.813683 2.799005 22 H 4.569930 4.471100 5.647852 4.778271 3.296150 11 12 13 14 15 11 C 0.000000 12 H 1.094329 0.000000 13 H 1.094590 1.800586 0.000000 14 H 1.094729 1.816521 1.817446 0.000000 15 C 4.423313 5.485589 4.265576 4.320343 0.000000 16 H 5.117083 6.181697 5.079035 4.810156 1.094513 17 H 3.460707 4.547200 3.286400 3.305255 1.094908 18 H 5.019892 6.071037 4.641965 5.045939 1.095779 19 C 4.269243 4.658855 4.858943 4.596092 4.429754 20 H 4.190762 4.452480 4.978501 4.372212 4.955423 21 C 5.266587 5.802223 5.692978 5.553270 4.225271 22 H 6.217669 6.774067 6.670401 6.400865 4.717739 16 17 18 19 20 16 H 0.000000 17 H 1.815212 0.000000 18 H 1.816630 1.806206 0.000000 19 C 4.903972 4.399819 5.162251 0.000000 20 H 5.312274 4.781363 5.812083 1.067947 0.000000 21 C 4.611049 4.527165 4.838807 1.347242 2.233057 22 H 4.900643 5.174191 5.331087 2.234213 2.864711 21 22 21 C 0.000000 22 H 1.065815 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1766380 0.8230789 0.6574720 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.0658022434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000312 0.000105 -0.000039 Rot= 1.000000 0.000007 -0.000033 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.181414427149 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.94D-05 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.95D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=2.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.96D-07 Max=7.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.45D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.94D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=2.26D-08 NDo= 69 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 -0.011611069 0.000139730 0.004322899 2 6 0.037367316 -0.001127540 0.003204405 3 1 0.001373876 0.000750507 -0.001144987 4 1 0.003927993 0.000405082 0.000539801 5 6 0.002277663 -0.002190604 0.001050030 6 6 -0.011485286 -0.002960751 0.003547850 7 8 -0.004126746 -0.005047877 0.001515151 8 8 -0.008394269 0.002915773 -0.002613452 9 8 -0.005780581 0.001262739 0.001027557 10 8 -0.002171367 0.000103200 0.000755474 11 6 -0.001644004 0.002982847 0.000660363 12 1 -0.000239656 0.000425140 0.000067138 13 1 -0.000027626 0.000176365 0.000009193 14 1 -0.000084896 0.000303084 0.000013376 15 6 -0.001236014 -0.000518269 -0.000317008 16 1 -0.000065065 -0.000029799 -0.000050685 17 1 -0.000080745 0.000062987 -0.000043085 18 1 -0.000079136 -0.000118992 -0.000052001 19 6 0.000780779 0.010358836 -0.006422108 20 1 0.000774947 0.002517855 0.000283315 21 6 0.001467228 -0.007421135 -0.006223140 22 1 -0.000943343 -0.002989176 -0.000130085 ------------------------------------------------------------------- Cartesian Forces: Max 0.037367316 RMS 0.005765189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001378 at pt 29 Maximum DWI gradient std dev = 0.001619705 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 2.47595 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305362 1.418694 0.190431 2 6 0 -1.360867 1.191188 0.422015 3 1 0 0.539613 2.316409 0.810114 4 1 0 -1.826651 1.744751 1.253790 5 6 0 -1.475952 -0.287765 0.612276 6 6 0 1.519314 0.500852 0.346461 7 8 0 -1.232322 -0.850809 1.654767 8 8 0 2.382660 0.556536 1.194029 9 8 0 1.631639 -0.398147 -0.694574 10 8 0 -1.747705 -0.956406 -0.551985 11 6 0 2.728294 -1.357989 -0.623875 12 1 0 3.685790 -0.828921 -0.595667 13 1 0 2.604935 -1.982370 0.266603 14 1 0 2.597921 -1.927003 -1.549988 15 6 0 -1.569028 -2.400945 -0.510572 16 1 0 -2.140118 -2.740955 -1.380128 17 1 0 -0.498984 -2.607720 -0.616056 18 1 0 -1.959850 -2.814082 0.426060 19 6 0 -0.149882 1.743910 -1.208263 20 1 0 0.457126 1.859484 -2.078612 21 6 0 -1.470266 1.796655 -0.949685 22 1 0 -2.335387 2.135933 -1.470630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.697560 0.000000 3 H 1.115693 2.242446 0.000000 4 H 2.404688 1.102378 2.474439 0.000000 5 C 2.502606 1.495575 3.298994 2.160011 0.000000 6 C 1.529856 2.962721 2.114482 3.683207 3.108729 7 O 3.107957 2.388714 3.726186 2.692756 1.209612 8 O 2.462863 3.874633 2.577084 4.374211 3.992514 9 O 2.417262 3.567611 3.290201 4.510865 3.373005 10 O 3.226045 2.389661 4.218821 3.250123 1.369830 11 C 3.774078 4.930865 4.510859 5.822383 4.511001 12 H 4.134854 5.530394 4.665591 6.358559 5.328748 13 H 4.106224 5.081654 4.800047 5.874089 4.432247 14 H 4.413454 5.411461 5.273828 6.396858 4.894786 15 C 4.312121 3.717051 5.333292 4.512886 2.394782 16 H 5.074418 4.395077 6.128217 5.211271 3.229386 17 H 4.184424 4.031394 5.230649 4.919657 2.800974 18 H 4.806569 4.049813 5.719856 4.635282 2.578975 19 C 1.506439 2.104707 2.208394 2.978802 3.033237 20 H 2.316438 3.163045 2.925803 4.041498 3.948208 21 C 2.143729 1.503369 2.721516 2.232713 2.604719 22 H 3.201111 2.329020 3.674233 2.798982 3.309295 6 7 8 9 10 6 C 0.000000 7 O 3.333190 0.000000 8 O 1.211131 3.906533 0.000000 9 O 1.380062 3.731834 2.245501 0.000000 10 O 3.688390 2.268596 4.732597 3.428112 0.000000 11 C 2.420429 4.597382 2.662639 1.459091 4.494553 12 H 2.710999 5.408582 2.611638 2.101162 5.435166 13 H 2.711336 4.234616 2.712116 2.093067 4.546225 14 H 3.264107 5.108759 3.707282 2.000709 4.563172 15 C 4.323516 2.684211 5.221896 3.780122 1.456137 16 H 5.184773 3.688812 6.160784 4.492759 2.006097 17 H 3.829254 2.963302 4.646806 3.070494 2.071291 18 H 4.806216 2.427645 5.550518 4.471170 2.110104 19 C 2.597803 4.012628 3.687091 2.833038 3.205534 20 H 2.975753 4.913049 4.014416 2.896885 3.888587 21 C 3.506664 3.721405 4.580223 3.808419 2.795440 22 H 4.564431 4.461556 5.644012 4.770862 3.278999 11 12 13 14 15 11 C 0.000000 12 H 1.094307 0.000000 13 H 1.094541 1.800612 0.000000 14 H 1.094742 1.816583 1.817449 0.000000 15 C 4.423524 5.485582 4.266283 4.320702 0.000000 16 H 5.117221 6.181623 5.079636 4.810445 1.094477 17 H 3.460811 4.547183 3.287014 3.305514 1.094932 18 H 5.020086 6.071082 4.642675 5.046281 1.095766 19 C 4.271673 4.659089 4.863066 4.598131 4.436279 20 H 4.198404 4.455437 4.987280 4.381773 4.971449 21 C 5.261733 5.796886 5.689258 5.547625 4.221661 22 H 6.210100 6.768344 6.662220 6.391500 4.700242 16 17 18 19 20 16 H 0.000000 17 H 1.815180 0.000000 18 H 1.816633 1.806300 0.000000 19 C 4.909643 4.405595 5.169361 0.000000 20 H 5.328940 4.796783 5.827296 1.067391 0.000000 21 C 4.606940 4.522524 4.836452 1.346498 2.234561 22 H 4.881635 5.157995 5.314236 2.235833 2.871271 21 22 21 C 0.000000 22 H 1.065330 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1762081 0.8245835 0.6585916 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.2075344041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000296 0.000103 -0.000031 Rot= 1.000000 0.000003 -0.000032 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183875812057 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.37D-07 Max=8.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.07D-08 Max=1.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=2.14D-08 NDo= 69 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 -0.008312428 0.000971503 0.002821751 2 6 0.033464638 -0.001605098 0.002819263 3 1 0.001206794 0.000643367 -0.000975978 4 1 0.003471166 0.000292582 0.000466051 5 6 0.002958251 -0.002042354 0.001148789 6 6 -0.010658898 -0.002640845 0.002998749 7 8 -0.004342652 -0.005262310 0.001670192 8 8 -0.008585672 0.002816990 -0.002220482 9 8 -0.006076134 0.001039579 0.001004551 10 8 -0.002142358 0.000231084 0.000931011 11 6 -0.001803454 0.003106334 0.000680641 12 1 -0.000262380 0.000454288 0.000074749 13 1 -0.000030053 0.000185917 0.000012811 14 1 -0.000076778 0.000307267 0.000016339 15 6 -0.001338691 -0.000412451 -0.000310353 16 1 -0.000078213 -0.000011117 -0.000050917 17 1 -0.000092527 0.000059850 -0.000045083 18 1 -0.000091860 -0.000111218 -0.000053486 19 6 0.001164562 0.010129203 -0.005957995 20 1 0.000676047 0.002399944 0.000231486 21 6 0.001773438 -0.007702312 -0.005226768 22 1 -0.000822799 -0.002850205 -0.000035321 ------------------------------------------------------------------- Cartesian Forces: Max 0.033464638 RMS 0.005233991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001248 at pt 29 Maximum DWI gradient std dev = 0.001813372 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17679 NET REACTION COORDINATE UP TO THIS POINT = 2.65274 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301188 1.419567 0.191715 2 6 0 -1.341348 1.190054 0.423648 3 1 0 0.548071 2.321045 0.803582 4 1 0 -1.802679 1.746535 1.256970 5 6 0 -1.473916 -0.289010 0.613019 6 6 0 1.513005 0.499321 0.348127 7 8 0 -1.234390 -0.853314 1.655587 8 8 0 2.378633 0.557814 1.193109 9 8 0 1.628739 -0.397728 -0.694115 10 8 0 -1.748689 -0.956272 -0.551507 11 6 0 2.727123 -1.356025 -0.623448 12 1 0 3.683765 -0.825450 -0.595085 13 1 0 2.604703 -1.980963 0.266713 14 1 0 2.597394 -1.924726 -1.549858 15 6 0 -1.569894 -2.401165 -0.510764 16 1 0 -2.140753 -2.740960 -1.380506 17 1 0 -0.499719 -2.607300 -0.616399 18 1 0 -1.960584 -2.814869 0.425657 19 6 0 -0.149046 1.750127 -1.211799 20 1 0 0.461812 1.876842 -2.077257 21 6 0 -1.469049 1.791781 -0.952617 22 1 0 -2.341254 2.115486 -1.470775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.674632 0.000000 3 H 1.117137 2.234590 0.000000 4 H 2.380742 1.103142 2.462041 0.000000 5 C 2.499545 1.497019 3.307133 2.160139 0.000000 6 C 1.529646 2.937711 2.111212 3.657225 3.100537 7 O 3.109165 2.388402 3.738935 2.690922 1.209446 8 O 2.461948 3.850981 2.571317 4.347471 3.986947 9 O 2.418604 3.548501 3.286741 4.492129 3.368514 10 O 3.224745 2.392399 4.225184 3.252487 1.369985 11 C 3.775389 4.912371 4.506166 5.803530 4.507339 12 H 4.135333 5.509250 4.657175 6.336109 5.324374 13 H 4.107969 5.064711 4.798462 5.856609 4.429195 14 H 4.414741 5.395394 5.269248 6.380994 4.891745 15 C 4.311892 3.717824 5.339714 4.514697 2.394431 16 H 5.073947 4.398511 6.133833 5.216147 3.229686 17 H 4.184514 4.026157 5.234768 4.915598 2.799107 18 H 4.806328 4.052514 5.728332 4.639227 2.579131 19 C 1.510573 2.099989 2.207641 2.971420 3.040282 20 H 2.320158 3.158732 2.916160 4.032613 3.959234 21 C 2.140509 1.507478 2.726376 2.235091 2.604022 22 H 3.198543 2.333469 3.682819 2.804778 3.297889 6 7 8 9 10 6 C 0.000000 7 O 3.329752 0.000000 8 O 1.211086 3.906291 0.000000 9 O 1.379985 3.731778 2.244330 0.000000 10 O 3.683305 2.268561 4.729791 3.426270 0.000000 11 C 2.420816 4.597859 2.661599 1.459375 4.494204 12 H 2.712354 5.408748 2.610446 2.101401 5.434203 13 H 2.711133 4.235470 2.711956 2.093402 4.546592 14 H 3.264085 5.109342 3.706040 2.000578 4.563227 15 C 4.319117 2.683558 5.220115 3.778707 1.456483 16 H 5.180496 3.688165 6.158754 4.491207 2.006506 17 H 3.825240 2.962792 4.645124 3.068971 2.071239 18 H 4.801634 2.426476 5.549124 4.469866 2.110482 19 C 2.600057 4.022161 3.687052 2.835805 3.212388 20 H 2.980781 4.925949 4.013643 2.906625 3.903941 21 C 3.500719 3.722139 4.575093 3.802244 2.791215 22 H 4.558037 4.451186 5.639145 4.762382 3.260657 11 12 13 14 15 11 C 0.000000 12 H 1.094293 0.000000 13 H 1.094496 1.800633 0.000000 14 H 1.094754 1.816646 1.817457 0.000000 15 C 4.423728 5.485519 4.267119 4.321226 0.000000 16 H 5.117363 6.181511 5.080382 4.810920 1.094437 17 H 3.460960 4.547194 3.287799 3.305958 1.094955 18 H 5.020303 6.071110 4.643545 5.046799 1.095753 19 C 4.273954 4.658795 4.867254 4.600191 4.443364 20 H 4.206736 4.458722 4.996883 4.392127 4.988293 21 C 5.255939 5.790442 5.684701 5.541216 4.217369 22 H 6.201436 6.761419 6.652989 6.381208 4.681533 16 17 18 19 20 16 H 0.000000 17 H 1.815136 0.000000 18 H 1.816631 1.806404 0.000000 19 C 4.915814 4.411876 5.177077 0.000000 20 H 5.346298 4.813126 5.843350 1.066874 0.000000 21 C 4.602175 4.517141 4.833475 1.345853 2.236129 22 H 4.861421 5.140615 5.296203 2.237484 2.877838 21 22 21 C 0.000000 22 H 1.064901 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1758295 0.8261359 0.6597567 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.3553250927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000277 0.000105 -0.000025 Rot= 1.000000 -0.000001 -0.000032 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.186086959124 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.49D-05 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.47D-06 Max=2.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=8.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.49D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.07D-08 Max=1.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.99D-08 NDo= 69 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 -0.004963167 0.001861691 0.001325302 2 6 0.029007996 -0.002043514 0.002430815 3 1 0.001058947 0.000562427 -0.000816338 4 1 0.002981478 0.000186278 0.000393292 5 6 0.003564641 -0.001933974 0.001240159 6 6 -0.009566788 -0.002255479 0.002349692 7 8 -0.004491260 -0.005431386 0.001822603 8 8 -0.008614108 0.002634990 -0.001717651 9 8 -0.006310703 0.000752165 0.000955050 10 8 -0.002056910 0.000340128 0.001104419 11 6 -0.001945860 0.003182462 0.000684645 12 1 -0.000283320 0.000478780 0.000081774 13 1 -0.000032072 0.000192993 0.000016282 14 1 -0.000064896 0.000305523 0.000018963 15 6 -0.001437953 -0.000295834 -0.000307916 16 1 -0.000092892 0.000009872 -0.000051100 17 1 -0.000105005 0.000052658 -0.000047446 18 1 -0.000105694 -0.000101080 -0.000055009 19 6 0.001496157 0.009810708 -0.005409284 20 1 0.000559983 0.002269515 0.000172077 21 6 0.002087005 -0.007895469 -0.004226330 22 1 -0.000685580 -0.002683453 0.000036001 ------------------------------------------------------------------- Cartesian Forces: Max 0.029007996 RMS 0.004669810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001062 at pt 33 Maximum DWI gradient std dev = 0.002041119 at pt 36 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 = 0.17675 NET REACTION COORDINATE UP TO THIS POINT = 2.82949 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298763 1.421190 0.192143 2 6 0 -1.322536 1.188493 0.425218 3 1 0 0.556460 2.325673 0.797446 4 1 0 -1.779763 1.747702 1.259950 5 6 0 -1.471228 -0.290354 0.613919 6 6 0 1.506730 0.497888 0.349523 7 8 0 -1.236784 -0.856221 1.656593 8 8 0 2.374117 0.559136 1.192361 9 8 0 1.625357 -0.397421 -0.693630 10 8 0 -1.749738 -0.956070 -0.550878 11 6 0 2.725709 -1.353774 -0.622971 12 1 0 3.681315 -0.821351 -0.594374 13 1 0 2.604427 -1.979329 0.266865 14 1 0 2.596913 -1.922197 -1.549693 15 6 0 -1.570941 -2.401330 -0.510983 16 1 0 -2.141600 -2.740782 -1.380936 17 1 0 -0.500656 -2.606906 -0.616809 18 1 0 -1.961534 -2.815667 0.425189 19 6 0 -0.147884 1.756897 -1.215382 20 1 0 0.466090 1.895322 -2.076255 21 6 0 -1.467463 1.786174 -0.955238 22 1 0 -2.346719 2.093892 -1.470475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.654414 0.000000 3 H 1.118432 2.227636 0.000000 4 H 2.359469 1.103879 2.450693 0.000000 5 C 2.498029 1.498234 3.314936 2.160144 0.000000 6 C 1.528541 2.913317 2.108185 3.632072 3.091839 7 O 3.112735 2.388407 3.752106 2.689343 1.209271 8 O 2.459810 3.827512 2.565246 4.321108 3.980315 9 O 2.419047 3.529451 3.283457 4.473575 3.363033 10 O 3.224872 2.394664 4.231591 3.254287 1.370219 11 C 3.775566 4.893885 4.501284 5.784793 4.502782 12 H 4.133915 5.487948 4.648187 6.313630 5.318894 13 H 4.109161 5.047892 4.796741 5.839358 4.425387 14 H 4.415169 5.379475 5.264685 6.365339 4.888139 15 C 4.312985 3.718199 5.346249 4.516002 2.394069 16 H 5.074639 4.401393 6.139531 5.220316 3.230084 17 H 4.185574 4.020742 5.239079 4.911309 2.796984 18 H 4.807724 4.054826 5.736919 4.642650 2.579384 19 C 1.514371 2.096297 2.207053 2.964858 3.047757 20 H 2.323451 3.155338 2.907151 4.024414 3.970821 21 C 2.137581 1.511253 2.731159 2.237425 2.602737 22 H 3.196154 2.337167 3.691292 2.810072 3.285698 6 7 8 9 10 6 C 0.000000 7 O 3.326997 0.000000 8 O 1.210986 3.906066 0.000000 9 O 1.379789 3.731741 2.243347 0.000000 10 O 3.678220 2.268484 4.726618 3.423994 0.000000 11 C 2.420807 4.598404 2.660503 1.459582 4.493661 12 H 2.712960 5.408860 2.609010 2.101555 5.432898 13 H 2.710789 4.236463 2.711714 2.093696 4.546924 14 H 3.263791 5.110167 3.704796 2.000426 4.563377 15 C 4.314858 2.682798 5.218163 3.776948 1.456824 16 H 5.176271 3.687390 6.156543 4.489287 2.006925 17 H 3.821406 2.962287 4.643408 3.067190 2.071186 18 H 4.797314 2.425087 5.547586 4.468272 2.110844 19 C 2.602264 4.032657 3.686780 2.838609 3.219890 20 H 2.986662 4.940133 4.013703 2.917572 3.920090 21 C 3.493982 3.722516 4.568976 3.795005 2.786232 22 H 4.550680 4.440008 5.633157 4.752633 3.241036 11 12 13 14 15 11 C 0.000000 12 H 1.094293 0.000000 13 H 1.094457 1.800648 0.000000 14 H 1.094763 1.816707 1.817472 0.000000 15 C 4.423926 5.485389 4.268119 4.321978 0.000000 16 H 5.117519 6.181363 5.081322 4.811660 1.094394 17 H 3.461186 4.547262 3.288811 3.306664 1.094976 18 H 5.020559 6.071124 4.644623 5.047562 1.095744 19 C 4.276069 4.657873 4.871516 4.602327 4.451081 20 H 4.215987 4.462506 5.007557 4.403536 5.006076 21 C 5.249035 5.782675 5.679159 5.533945 4.212275 22 H 6.191461 6.753028 6.642539 6.369830 4.661488 16 17 18 19 20 16 H 0.000000 17 H 1.815079 0.000000 18 H 1.816623 1.806518 0.000000 19 C 4.922543 4.418769 5.185474 0.000000 20 H 5.364418 4.830594 5.860375 1.066409 0.000000 21 C 4.596631 4.510921 4.829765 1.345296 2.237682 22 H 4.839852 5.121933 5.276900 2.239087 2.884145 21 22 21 C 0.000000 22 H 1.064542 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1754922 0.8277214 0.6609574 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.5064115763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000253 0.000111 -0.000021 Rot= 1.000000 -0.000004 -0.000031 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188044190112 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.41D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.81D-07 Max=8.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.48D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.04D-08 Max=1.65D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=1.96D-08 NDo= 69 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 -0.001883680 0.002760186 -0.000063160 2 6 0.024339513 -0.002393611 0.002034752 3 1 0.000930825 0.000506388 -0.000674233 4 1 0.002484074 0.000091520 0.000320268 5 6 0.004049440 -0.001871330 0.001327378 6 6 -0.008244614 -0.001799700 0.001627158 7 8 -0.004554344 -0.005545454 0.001964576 8 8 -0.008453958 0.002360556 -0.001120982 9 8 -0.006464364 0.000410379 0.000882130 10 8 -0.001907278 0.000421006 0.001268031 11 6 -0.002058693 0.003195781 0.000668285 12 1 -0.000300884 0.000495992 0.000087537 13 1 -0.000033467 0.000196469 0.000019178 14 1 -0.000049485 0.000296947 0.000020915 15 6 -0.001532570 -0.000177482 -0.000312620 16 1 -0.000108942 0.000032270 -0.000051452 17 1 -0.000117973 0.000040832 -0.000050347 18 1 -0.000120390 -0.000089358 -0.000056802 19 6 0.001758470 0.009408955 -0.004796107 20 1 0.000432467 0.002129217 0.000109559 21 6 0.002374136 -0.007976638 -0.003282842 22 1 -0.000538284 -0.002492924 0.000078783 ------------------------------------------------------------------- Cartesian Forces: Max 0.024339513 RMS 0.004123951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000816 at pt 33 Maximum DWI gradient std dev = 0.002229448 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17669 NET REACTION COORDINATE UP TO THIS POINT = 3.00618 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298265 1.423737 0.191602 2 6 0 -1.304834 1.186484 0.426685 3 1 0 0.564849 2.330464 0.791689 4 1 0 -1.758368 1.748202 1.262641 5 6 0 -1.467847 -0.291848 0.615011 6 6 0 1.500718 0.496654 0.350518 7 8 0 -1.239514 -0.859577 1.657818 8 8 0 2.369136 0.560447 1.191888 9 8 0 1.621448 -0.397288 -0.693126 10 8 0 -1.750821 -0.955803 -0.550070 11 6 0 2.724027 -1.351234 -0.622450 12 1 0 3.678389 -0.816570 -0.593519 13 1 0 2.604104 -1.977460 0.267062 14 1 0 2.596526 -1.919437 -1.549492 15 6 0 -1.572207 -2.401426 -0.511239 16 1 0 -2.142722 -2.740365 -1.381430 17 1 0 -0.501846 -2.606594 -0.617307 18 1 0 -1.962756 -2.816460 0.424637 19 6 0 -0.146382 1.764247 -1.218954 20 1 0 0.469740 1.914974 -2.075717 21 6 0 -1.465458 1.779785 -0.957508 22 1 0 -2.351559 2.071238 -1.469887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.637523 0.000000 3 H 1.119520 2.222079 0.000000 4 H 2.341398 1.104555 2.440935 0.000000 5 C 2.498330 1.499168 3.322587 2.160007 0.000000 6 C 1.526640 2.890119 2.105550 3.608321 3.082866 7 O 3.118986 2.388791 3.765935 2.688101 1.209091 8 O 2.456491 3.804670 2.559017 4.295586 3.972610 9 O 2.418613 3.510761 3.280505 4.455481 3.356499 10 O 3.226614 2.396320 4.238183 3.255398 1.370520 11 C 3.774581 4.875697 4.496302 5.766449 4.497267 12 H 4.130451 5.466768 4.638615 6.291400 5.312214 13 H 4.109833 5.031483 4.794998 5.822620 4.420762 14 H 4.414773 5.364013 5.260275 6.350179 4.883978 15 C 4.315613 3.718103 5.353075 4.516715 2.393669 16 H 5.076671 4.403576 6.145461 5.223607 3.230552 17 H 4.187849 4.015240 5.243820 4.906863 2.794605 18 H 4.811007 4.056652 5.745811 4.645445 2.579698 19 C 1.517671 2.093788 2.206612 2.959234 3.055686 20 H 2.326253 3.153066 2.898913 4.017077 3.983004 21 C 2.134934 1.514528 2.735889 2.239610 2.600862 22 H 3.193959 2.339959 3.699644 2.814771 3.272908 6 7 8 9 10 6 C 0.000000 7 O 3.325247 0.000000 8 O 1.210836 3.905882 0.000000 9 O 1.379457 3.731723 2.242671 0.000000 10 O 3.673308 2.268362 4.723079 3.421199 0.000000 11 C 2.420297 4.599022 2.659378 1.459687 4.492869 12 H 2.712566 5.408894 2.607297 2.101600 5.431169 13 H 2.710289 4.237601 2.711363 2.093924 4.547181 14 H 3.263178 5.111296 3.703606 2.000269 4.563646 15 C 4.310957 2.681938 5.216082 3.774796 1.457134 16 H 5.172290 3.686486 6.154201 4.486953 2.007338 17 H 3.817996 2.961827 4.641753 3.065152 2.071128 18 H 4.793523 2.423470 5.545941 4.466353 2.111164 19 C 2.604413 4.044157 3.686342 2.841470 3.228049 20 H 2.993520 4.955700 4.014933 2.929940 3.936984 21 C 3.486482 3.722528 4.561886 3.786626 2.780445 22 H 4.542382 4.428190 5.626056 4.741495 3.220237 11 12 13 14 15 11 C 0.000000 12 H 1.094308 0.000000 13 H 1.094428 1.800654 0.000000 14 H 1.094769 1.816763 1.817496 0.000000 15 C 4.424126 5.485189 4.269317 4.323033 0.000000 16 H 5.117713 6.181191 5.082510 4.812758 1.094349 17 H 3.461533 4.547430 3.290113 3.307728 1.094996 18 H 5.020878 6.071138 4.645962 5.048652 1.095739 19 C 4.278000 4.656249 4.875837 4.604598 4.459447 20 H 4.226335 4.466953 5.019479 4.416202 5.024783 21 C 5.240928 5.773449 5.672548 5.525795 4.206314 22 H 6.180052 6.742976 6.630803 6.357309 4.640164 16 17 18 19 20 16 H 0.000000 17 H 1.815008 0.000000 18 H 1.816605 1.806640 0.000000 19 C 4.929837 4.426351 5.194562 0.000000 20 H 5.383230 4.849280 5.878373 1.066006 0.000000 21 C 4.590223 4.503844 4.825256 1.344826 2.239120 22 H 4.816945 5.102004 5.256423 2.240540 2.889840 21 22 21 C 0.000000 22 H 1.064262 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1751768 0.8293114 0.6621721 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.6562595871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000224 0.000120 -0.000022 Rot= 1.000000 -0.000007 -0.000030 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189765118342 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.22D-05 Max=9.86D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.29D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.92D-07 Max=9.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.00D-08 Max=1.58D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=1.96D-08 NDo= 69 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 0.000602313 0.003589674 -0.001223443 2 6 0.019880937 -0.002615181 0.001633840 3 1 0.000819183 0.000470822 -0.000554989 4 1 0.002010020 0.000013756 0.000246676 5 6 0.004371781 -0.001849518 0.001412076 6 6 -0.006778930 -0.001275733 0.000880744 7 8 -0.004518134 -0.005592649 0.002085034 8 8 -0.008098687 0.001995533 -0.000472737 9 8 -0.006516684 0.000040831 0.000795602 10 8 -0.001690519 0.000467076 0.001413000 11 6 -0.002128252 0.003132817 0.000629110 12 1 -0.000313094 0.000502868 0.000091142 13 1 -0.000034100 0.000195176 0.000020950 14 1 -0.000031825 0.000281384 0.000021790 15 6 -0.001621251 -0.000070133 -0.000326755 16 1 -0.000125949 0.000054801 -0.000052221 17 1 -0.000131086 0.000024227 -0.000053940 18 1 -0.000135474 -0.000077325 -0.000059109 19 6 0.001930057 0.008937400 -0.004157913 20 1 0.000303567 0.001982033 0.000050533 21 6 0.002598043 -0.007921608 -0.002470817 22 1 -0.000391916 -0.002286252 0.000091426 ------------------------------------------------------------------- Cartesian Forces: Max 0.019880937 RMS 0.003642423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000544 at pt 33 Maximum DWI gradient std dev = 0.002299510 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17665 NET REACTION COORDINATE UP TO THIS POINT = 3.18283 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299620 1.427314 0.190082 2 6 0 -1.288580 1.184067 0.427989 3 1 0 0.573202 2.335551 0.786294 4 1 0 -1.738980 1.748039 1.264902 5 6 0 -1.463802 -0.293529 0.616321 6 6 0 1.495246 0.495757 0.350984 7 8 0 -1.242549 -0.863390 1.659282 8 8 0 2.363791 0.561659 1.191791 9 8 0 1.617020 -0.397386 -0.692614 10 8 0 -1.751879 -0.955480 -0.549064 11 6 0 2.722080 -1.348448 -0.621905 12 1 0 3.674981 -0.811141 -0.592527 13 1 0 2.603734 -1.975387 0.267296 14 1 0 2.596279 -1.916512 -1.549264 15 6 0 -1.573718 -2.401448 -0.511546 16 1 0 -2.144181 -2.739653 -1.382002 17 1 0 -0.503337 -2.606444 -0.617914 18 1 0 -1.964305 -2.817234 0.423982 19 6 0 -0.144563 1.772127 -1.222434 20 1 0 0.472555 1.935647 -2.075710 21 6 0 -1.463032 1.772659 -0.959429 22 1 0 -2.355559 2.047825 -1.469242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.624238 0.000000 3 H 1.120362 2.218227 0.000000 4 H 2.326798 1.105145 2.433191 0.000000 5 C 2.500527 1.499821 3.330216 2.159717 0.000000 6 C 1.524207 2.868691 2.103450 3.586596 3.073979 7 O 3.127963 2.389619 3.780513 2.687292 1.208909 8 O 2.452260 3.782935 2.552906 4.271483 3.963960 9 O 2.417483 3.492744 3.278059 4.438181 3.348964 10 O 3.229968 2.397279 4.245006 3.255711 1.370872 11 C 3.772597 4.858118 4.491386 5.748854 4.490843 12 H 4.125072 5.446031 4.628591 6.269802 5.304369 13 H 4.110142 5.015783 4.793392 5.806744 4.415350 14 H 4.413744 5.349323 5.256207 6.335845 4.879354 15 C 4.319849 3.717520 5.360300 4.516782 2.393217 16 H 5.080081 4.404964 6.151697 5.225866 3.231058 17 H 4.191515 4.009800 5.249195 4.902380 2.792025 18 H 4.816249 4.057960 5.755121 4.647541 2.580036 19 C 1.520328 2.092484 2.206269 2.954587 3.064041 20 H 2.328545 3.151981 2.891561 4.010707 3.995715 21 C 2.132506 1.517170 2.740556 2.241518 2.598485 22 H 3.191922 2.341796 3.707812 2.818791 3.259868 6 7 8 9 10 6 C 0.000000 7 O 3.324823 0.000000 8 O 1.210648 3.905764 0.000000 9 O 1.378996 3.731716 2.242413 0.000000 10 O 3.668788 2.268191 4.719219 3.417830 0.000000 11 C 2.419241 4.599715 2.658264 1.459683 4.491775 12 H 2.710985 5.408833 2.605300 2.101527 5.428954 13 H 2.709668 4.238874 2.710879 2.094067 4.547309 14 H 3.262247 5.112771 3.702534 2.000135 4.564040 15 C 4.307703 2.681006 5.213956 3.772249 1.457386 16 H 5.168806 3.685474 6.151819 4.484206 2.007725 17 H 3.815331 2.961468 4.640294 3.062912 2.071058 18 H 4.790589 2.421654 5.544264 4.464117 2.111415 19 C 2.606480 4.056576 3.685859 2.844411 3.236779 20 H 3.001337 4.972560 4.017609 2.943773 3.954412 21 C 3.478372 3.722232 4.553992 3.777169 2.773910 22 H 4.533303 4.416064 5.618010 4.729016 3.198593 11 12 13 14 15 11 C 0.000000 12 H 1.094341 0.000000 13 H 1.094411 1.800648 0.000000 14 H 1.094768 1.816807 1.817529 0.000000 15 C 4.424350 5.484932 4.270741 4.324454 0.000000 16 H 5.117978 6.181026 5.083993 4.814301 1.094305 17 H 3.462064 4.547757 3.291765 3.309235 1.095013 18 H 5.021297 6.071182 4.647606 5.050142 1.095742 19 C 4.279751 4.653921 4.880194 4.607070 4.468398 20 H 4.237829 4.472160 5.032672 4.430179 5.044229 21 C 5.231672 5.762797 5.664917 5.516874 4.199527 22 H 6.167257 6.731250 6.617883 6.343742 4.617844 16 17 18 19 20 16 H 0.000000 17 H 1.814923 0.000000 18 H 1.816578 1.806768 0.000000 19 C 4.937621 4.434642 5.204267 0.000000 20 H 5.402497 4.869099 5.897172 1.065670 0.000000 21 C 4.582957 4.496019 4.819982 1.344445 2.240345 22 H 4.792936 5.081112 5.235091 2.241746 2.894584 21 22 21 C 0.000000 22 H 1.064062 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1748523 0.8308657 0.6633685 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.7990720824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000188 0.000131 -0.000028 Rot= 1.000000 -0.000010 -0.000028 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191282967938 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.14D-05 Max=9.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.34D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=9.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.45D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.97D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=1.98D-08 NDo= 69 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 0.002299425 0.004263325 -0.002058324 2 6 0.016007390 -0.002696453 0.001242137 3 1 0.000718560 0.000448822 -0.000459190 4 1 0.001589818 -0.000043151 0.000174420 5 6 0.004513787 -0.001851343 0.001492252 6 6 -0.005304156 -0.000701593 0.000179468 7 8 -0.004380583 -0.005562003 0.002172221 8 8 -0.007574816 0.001560238 0.000158342 9 8 -0.006453763 -0.000312416 0.000712050 10 8 -0.001412784 0.000477536 0.001530952 11 6 -0.002145404 0.002989755 0.000568680 12 1 -0.000318160 0.000496917 0.000091707 13 1 -0.000034071 0.000188395 0.000021101 14 1 -0.000014535 0.000260055 0.000021248 15 6 -0.001702862 0.000012587 -0.000350753 16 1 -0.000143250 0.000076062 -0.000053606 17 1 -0.000143901 0.000003412 -0.000058283 18 1 -0.000150310 -0.000066497 -0.000062073 19 6 0.001994274 0.008418213 -0.003546713 20 1 0.000186030 0.001831564 0.000002296 21 6 0.002729041 -0.007718567 -0.001855853 22 1 -0.000259730 -0.002074857 0.000077922 ------------------------------------------------------------------- Cartesian Forces: Max 0.016007390 RMS 0.003246263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000308 at pt 33 Maximum DWI gradient std dev = 0.002259676 at pt 36 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 = 0.17664 NET REACTION COORDINATE UP TO THIS POINT = 3.35947 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302481 1.431909 0.187710 2 6 0 -1.273900 1.181331 0.429071 3 1 0 0.581385 2.341004 0.781253 4 1 0 -1.721881 1.747294 1.266594 5 6 0 -1.459204 -0.295415 0.617864 6 6 0 1.490548 0.495348 0.350846 7 8 0 -1.245815 -0.867616 1.660979 8 8 0 2.358237 0.562671 1.192132 9 8 0 1.612142 -0.397743 -0.692095 10 8 0 -1.752837 -0.955122 -0.547858 11 6 0 2.719904 -1.345503 -0.621363 12 1 0 3.671149 -0.805200 -0.591427 13 1 0 2.603320 -1.973175 0.267551 14 1 0 2.596192 -1.913512 -1.549026 15 6 0 -1.575495 -2.401406 -0.511921 16 1 0 -2.146027 -2.738611 -1.382667 17 1 0 -0.505161 -2.606548 -0.618652 18 1 0 -1.966220 -2.817988 0.423208 19 6 0 -0.142502 1.780433 -1.225756 20 1 0 0.474437 1.957039 -2.076211 21 6 0 -1.460240 1.764939 -0.961072 22 1 0 -2.358594 2.024058 -1.468792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.614318 0.000000 3 H 1.120952 2.216068 0.000000 4 H 2.315492 1.105643 2.427568 0.000000 5 C 2.504440 1.500253 3.337875 2.159285 0.000000 6 C 1.521598 2.849362 2.101969 3.567305 3.065558 7 O 3.139356 2.390934 3.795763 2.686992 1.208733 8 O 2.447564 3.762635 2.547252 4.249264 3.954612 9 O 2.415966 3.475590 3.276270 4.421918 3.340604 10 O 3.234704 2.397541 4.252008 3.255187 1.371255 11 C 3.769953 4.841360 4.486750 5.732296 4.483672 12 H 4.118207 5.425977 4.618386 6.249179 5.295544 13 H 4.110332 5.000983 4.792103 5.792007 4.409275 14 H 4.412392 5.335591 5.252671 6.322576 4.874412 15 C 4.325573 3.716508 5.367950 4.516221 2.392726 16 H 5.084733 4.405558 6.158231 5.227028 3.231571 17 H 4.196622 4.004586 5.255339 4.898009 2.789355 18 H 4.823286 4.058804 5.764866 4.648956 2.580373 19 C 1.522290 2.092233 2.205977 2.950821 3.072749 20 H 2.330380 3.151959 2.885128 4.005266 4.008811 21 C 2.130211 1.519151 2.745138 2.243048 2.595785 22 H 3.189978 2.342783 3.715728 2.822116 3.246998 6 7 8 9 10 6 C 0.000000 7 O 3.325928 0.000000 8 O 1.210446 3.905731 0.000000 9 O 1.378449 3.731709 2.242625 0.000000 10 O 3.664843 2.267969 4.715102 3.413877 0.000000 11 C 2.417692 4.600477 2.657196 1.459585 4.490346 12 H 2.708195 5.408674 2.603054 2.101348 5.426232 13 H 2.709023 4.240253 2.710246 2.094121 4.547244 14 H 3.261069 5.114592 3.701629 2.000060 4.564526 15 C 4.305365 2.680055 5.211890 3.769371 1.457559 16 H 5.166065 3.684397 6.149508 4.481114 2.008068 17 H 3.813730 2.961278 4.639174 3.060586 2.070969 18 H 4.788807 2.419713 5.542655 4.461632 2.111579 19 C 2.608442 4.069729 3.685488 2.847459 3.245918 20 H 3.009922 4.990444 4.021819 2.958910 3.972065 21 C 3.469891 3.721757 4.545603 3.766839 2.766784 22 H 4.523707 4.404034 5.609337 4.715413 3.176567 11 12 13 14 15 11 C 0.000000 12 H 1.094390 0.000000 13 H 1.094410 1.800629 0.000000 14 H 1.094760 1.816833 1.817571 0.000000 15 C 4.424631 5.484657 4.272406 4.326268 0.000000 16 H 5.118360 6.180911 5.085805 4.816337 1.094263 17 H 3.462844 4.548314 3.293809 3.311236 1.095029 18 H 5.021862 6.071303 4.649585 5.052067 1.095751 19 C 4.281371 4.651001 4.884576 4.609792 4.477813 20 H 4.250351 4.478115 5.046974 4.445327 5.064116 21 C 5.221480 5.750948 5.656460 5.507389 4.192070 22 H 6.153309 6.718055 6.604041 6.329360 4.594952 16 17 18 19 20 16 H 0.000000 17 H 1.814827 0.000000 18 H 1.816539 1.806896 0.000000 19 C 4.945754 4.443613 5.214451 0.000000 20 H 5.421897 4.889828 5.916484 1.065400 0.000000 21 C 4.574932 4.487685 4.814090 1.344147 2.241297 22 H 4.768188 5.059690 5.213351 2.242651 2.898192 21 22 21 C 0.000000 22 H 1.063937 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1744816 0.8323455 0.6645138 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9294786894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000147 0.000141 -0.000040 Rot= 1.000000 -0.000011 -0.000024 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192634795717 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=9.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.23D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.05D-07 Max=9.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.44D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.95D-08 Max=1.60D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=2.03D-08 NDo= 69 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 0.003229306 0.004719925 -0.002539844 2 6 0.012904327 -0.002660453 0.000879410 3 1 0.000624333 0.000433016 -0.000382737 4 1 0.001242843 -0.000078873 0.000107267 5 6 0.004490507 -0.001853402 0.001561664 6 6 -0.003960306 -0.000115499 -0.000409520 7 8 -0.004154512 -0.005447822 0.002218319 8 8 -0.006939137 0.001092403 0.000697685 9 8 -0.006274795 -0.000599907 0.000649152 10 8 -0.001089889 0.000458096 0.001616139 11 6 -0.002111981 0.002778071 0.000493510 12 1 -0.000315319 0.000477491 0.000088757 13 1 -0.000033833 0.000176381 0.000019443 14 1 -0.000001026 0.000235502 0.000019182 15 6 -0.001776670 0.000061482 -0.000382501 16 1 -0.000160106 0.000094970 -0.000055615 17 1 -0.000156013 -0.000020384 -0.000063250 18 1 -0.000164295 -0.000058011 -0.000065613 19 6 0.001951329 0.007876326 -0.003005901 20 1 0.000090350 0.001681732 -0.000030123 21 6 0.002756619 -0.007380025 -0.001462768 22 1 -0.000151733 -0.001871018 0.000047345 ------------------------------------------------------------------- Cartesian Forces: Max 0.012904327 RMS 0.002926562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000150 at pt 33 Maximum DWI gradient std dev = 0.002225643 at pt 36 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 = 0.17668 NET REACTION COORDINATE UP TO THIS POINT = 3.53615 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306372 1.437402 0.184713 2 6 0 -1.260676 1.178374 0.429889 3 1 0 0.589229 2.346830 0.776564 4 1 0 -1.707040 1.746107 1.267626 5 6 0 -1.454197 -0.297500 0.619645 6 6 0 1.486724 0.495539 0.350111 7 8 0 -1.249223 -0.872181 1.662888 8 8 0 2.352631 0.563400 1.192910 9 8 0 1.606919 -0.398341 -0.691559 10 8 0 -1.753614 -0.954751 -0.546460 11 6 0 2.717546 -1.342498 -0.620849 12 1 0 3.666984 -0.798941 -0.590267 13 1 0 2.602861 -1.970910 0.267803 14 1 0 2.596234 -1.910518 -1.548802 15 6 0 -1.577548 -2.401325 -0.512375 16 1 0 -2.148300 -2.737217 -1.383437 17 1 0 -0.507345 -2.606997 -0.619542 18 1 0 -1.968529 -2.818729 0.422297 19 6 0 -0.140304 1.789047 -1.228888 20 1 0 0.475433 1.978824 -2.077104 21 6 0 -1.457173 1.756805 -0.962569 22 1 0 -2.360683 2.000274 -1.468744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.607123 0.000000 3 H 1.121318 2.215314 0.000000 4 H 2.306909 1.106059 2.423811 0.000000 5 C 2.509711 1.500553 3.345547 2.158735 0.000000 6 C 1.519109 2.832107 2.101103 3.550476 3.057871 7 O 3.152625 2.392737 3.811496 2.687240 1.208565 8 O 2.442850 3.743845 2.542352 4.229102 3.944835 9 O 2.414379 3.459302 3.275216 4.406744 3.331644 10 O 3.240455 2.397179 4.259077 3.253876 1.371652 11 C 3.767032 4.825463 4.482593 5.716886 4.475967 12 H 4.110418 5.406692 4.608327 6.229701 5.286003 13 H 4.110639 4.987101 4.791287 5.778504 4.402705 14 H 4.411021 5.322802 5.249801 6.310415 4.869289 15 C 4.332541 3.715173 5.375989 4.515126 2.392230 16 H 5.090379 4.405438 6.164998 5.227145 3.232080 17 H 4.203108 3.999730 5.262317 4.893892 2.786734 18 H 4.831798 4.059304 5.775000 4.649805 2.580714 19 C 1.523628 2.092772 2.205714 2.947726 3.081730 20 H 2.331853 3.152746 2.879548 4.000571 4.022135 21 C 2.127997 1.520570 2.749632 2.244175 2.592986 22 H 3.188092 2.343148 3.723370 2.824814 3.234633 6 7 8 9 10 6 C 0.000000 7 O 3.328580 0.000000 8 O 1.210252 3.905781 0.000000 9 O 1.377878 3.731687 2.243270 0.000000 10 O 3.661554 2.267696 4.710780 3.409374 0.000000 11 C 2.415796 4.601294 2.656189 1.459426 4.488559 12 H 2.704353 5.408434 2.600619 2.101097 5.423014 13 H 2.708489 4.241700 2.709459 2.094099 4.546920 14 H 3.259754 5.116701 3.700892 2.000072 4.565015 15 C 4.304122 2.679151 5.209981 3.766282 1.457648 16 H 5.164233 3.683313 6.147359 4.477801 2.008356 17 H 3.813433 2.961327 4.638520 3.058342 2.070856 18 H 4.788357 2.417750 5.541215 4.459011 2.111657 19 C 2.610291 4.083405 3.685382 2.850645 3.255288 20 H 3.018976 5.009012 4.027442 2.975048 3.989660 21 C 3.461279 3.721268 4.537060 3.755897 2.759267 22 H 4.513867 4.392432 5.600387 4.700982 3.154570 11 12 13 14 15 11 C 0.000000 12 H 1.094451 0.000000 13 H 1.094421 1.800598 0.000000 14 H 1.094742 1.816838 1.817621 0.000000 15 C 4.425010 5.484416 4.274314 4.328456 0.000000 16 H 5.118910 6.180903 5.087961 4.818857 1.094226 17 H 3.463940 4.549170 3.296266 3.313730 1.095043 18 H 5.022620 6.071560 4.651911 5.054418 1.095767 19 C 4.282942 4.647684 4.888999 4.612783 4.487569 20 H 4.263676 4.484715 5.062108 4.461377 5.084173 21 C 5.210637 5.738243 5.647438 5.497548 4.184161 22 H 6.138522 6.703737 6.589588 6.314406 4.571872 16 17 18 19 20 16 H 0.000000 17 H 1.814724 0.000000 18 H 1.816491 1.807019 0.000000 19 C 4.954089 4.453225 5.224980 0.000000 20 H 5.441158 4.911221 5.936032 1.065185 0.000000 21 C 4.566292 4.479130 4.807791 1.343916 2.241974 22 H 4.743017 5.038149 5.191591 2.243263 2.900709 21 22 21 C 0.000000 22 H 1.063870 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1740325 0.8337261 0.6655855 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.0442239211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000106 0.000148 -0.000055 Rot= 1.000000 -0.000011 -0.000021 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193851291852 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=9.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.09D-07 Max=9.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.43D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.93D-08 Max=1.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.08D-08 NDo= 69 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 0.003577147 0.004947363 -0.002716749 2 6 0.010540430 -0.002548063 0.000559921 3 1 0.000534974 0.000417706 -0.000319757 4 1 0.000971786 -0.000096805 0.000048779 5 6 0.004341583 -0.001837103 0.001611929 6 6 -0.002839984 0.000431670 -0.000845692 7 8 -0.003862449 -0.005251740 0.002222145 8 8 -0.006255620 0.000635683 0.001095101 9 8 -0.005992383 -0.000785586 0.000616763 10 8 -0.000742519 0.000417628 0.001666193 11 6 -0.002041344 0.002521507 0.000412860 12 1 -0.000305217 0.000446172 0.000082463 13 1 -0.000034125 0.000160410 0.000016233 14 1 0.000005819 0.000210587 0.000015817 15 6 -0.001842317 0.000075419 -0.000417971 16 1 -0.000175912 0.000111015 -0.000058007 17 1 -0.000167180 -0.000045701 -0.000068526 18 1 -0.000177049 -0.000052122 -0.000069399 19 6 0.001821627 0.007330850 -0.002552096 20 1 0.000020504 0.001536081 -0.000046004 21 6 0.002692825 -0.006941405 -0.001264072 22 1 -0.000070596 -0.001683570 0.000010068 ------------------------------------------------------------------- Cartesian Forces: Max 0.010540430 RMS 0.002660081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 27 Maximum DWI gradient std dev = 0.002278287 at pt 36 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 = 0.17674 NET REACTION COORDINATE UP TO THIS POINT = 3.71289 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310859 1.443619 0.181332 2 6 0 -1.248652 1.175276 0.430424 3 1 0 0.596589 2.352992 0.772240 4 1 0 -1.694185 1.744628 1.267974 5 6 0 -1.448910 -0.299759 0.621653 6 6 0 1.483743 0.496385 0.348856 7 8 0 -1.252688 -0.877001 1.664983 8 8 0 2.347088 0.563798 1.194070 9 8 0 1.601460 -0.399122 -0.690984 10 8 0 -1.754143 -0.954385 -0.544887 11 6 0 2.715045 -1.339517 -0.620383 12 1 0 3.662587 -0.792568 -0.589102 13 1 0 2.602341 -1.968668 0.268025 14 1 0 2.596321 -1.907575 -1.548615 15 6 0 -1.579891 -2.401237 -0.512921 16 1 0 -2.151036 -2.735464 -1.384325 17 1 0 -0.509912 -2.607873 -0.620604 18 1 0 -1.971257 -2.819478 0.421238 19 6 0 -0.138070 1.797877 -1.231831 20 1 0 0.475687 2.000758 -2.078228 21 6 0 -1.453925 1.748415 -0.964065 22 1 0 -2.361941 1.976645 -1.469226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.601914 0.000000 3 H 1.121504 2.215573 0.000000 4 H 2.300347 1.106414 2.421466 0.000000 5 C 2.515956 1.500799 3.353182 2.158103 0.000000 6 C 1.516896 2.816652 2.100782 3.535832 3.051019 7 O 3.167203 2.394993 3.827488 2.688024 1.208407 8 O 2.438432 3.726447 2.538386 4.210903 3.934843 9 O 2.412940 3.443750 3.274892 4.392544 3.322295 10 O 3.246853 2.396290 4.266088 3.251881 1.372049 11 C 3.764134 4.810330 4.479049 5.702556 4.467916 12 H 4.102217 5.388145 4.598711 6.211368 5.276001 13 H 4.111217 4.974022 4.791035 5.766159 4.395787 14 H 4.409826 5.310780 5.247641 6.299222 4.864056 15 C 4.340489 3.713633 5.384366 4.513629 2.391784 16 H 5.096759 4.404713 6.171921 5.226340 3.232583 17 H 4.210862 3.995324 5.270156 4.890142 2.784297 18 H 4.841447 4.059594 5.785454 4.650247 2.581085 19 C 1.524489 2.093828 2.205488 2.945056 3.090919 20 H 2.333064 3.154061 2.874693 3.996375 4.035569 21 C 2.125864 1.521587 2.754066 2.244936 2.590279 22 H 3.186270 2.343134 3.730778 2.827011 3.222951 6 7 8 9 10 6 C 0.000000 7 O 3.332632 0.000000 8 O 1.210080 3.905899 0.000000 9 O 1.377337 3.731636 2.244237 0.000000 10 O 3.658882 2.267371 4.706267 3.404370 0.000000 11 C 2.413725 4.602144 2.655228 1.459247 4.486388 12 H 2.699727 5.408138 2.598069 2.100816 5.419327 13 H 2.708188 4.243168 2.708522 2.094024 4.546267 14 H 3.258413 5.119001 3.700286 2.000178 4.565368 15 C 4.304037 2.678363 5.208303 3.763133 1.457658 16 H 5.163370 3.682281 6.145435 4.474421 2.008588 17 H 3.814569 2.961679 4.638425 3.056375 2.070717 18 H 4.789281 2.415877 5.540029 4.456396 2.111660 19 C 2.612035 4.097423 3.685642 2.853994 3.264740 20 H 3.028209 5.027963 4.034220 2.991861 4.007013 21 C 3.452714 3.720914 4.528639 3.744578 2.751540 22 H 4.503984 4.381439 5.591443 4.685987 3.132851 11 12 13 14 15 11 C 0.000000 12 H 1.094517 0.000000 13 H 1.094441 1.800556 0.000000 14 H 1.094715 1.816819 1.817677 0.000000 15 C 4.425526 5.484269 4.276454 4.330949 0.000000 16 H 5.119670 6.181055 5.090464 4.821804 1.094193 17 H 3.465411 4.550393 3.299145 3.316671 1.095057 18 H 5.023613 6.072014 4.654583 5.057140 1.095785 19 C 4.284551 4.644190 4.893493 4.616018 4.497581 20 H 4.277555 4.491826 5.077785 4.478018 5.104229 21 C 5.199400 5.725023 5.638089 5.487482 4.176005 22 H 6.123174 6.688654 6.574772 6.299034 4.548843 16 17 18 19 20 16 H 0.000000 17 H 1.814618 0.000000 18 H 1.816435 1.807136 0.000000 19 C 4.962506 4.463462 5.235759 0.000000 20 H 5.460127 4.933109 5.955632 1.065010 0.000000 21 C 4.557166 4.470613 4.801286 1.343734 2.242418 22 H 4.717591 5.016770 5.170037 2.243639 2.902344 21 22 21 C 0.000000 22 H 1.063846 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1734873 0.8350004 0.6665756 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1425948219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000065 0.000151 -0.000071 Rot= 1.000000 -0.000012 -0.000017 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194953608747 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=9.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.13D-07 Max=9.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.42D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.92D-08 Max=1.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.14D-08 NDo= 69 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 0.003561781 0.004975008 -0.002677539 2 6 0.008762099 -0.002396047 0.000288123 3 1 0.000451621 0.000399657 -0.000265666 4 1 0.000766427 -0.000102210 0.000000707 5 6 0.004112476 -0.001794654 0.001635621 6 6 -0.001969773 0.000893237 -0.001122375 7 8 -0.003527858 -0.004981493 0.002188055 8 8 -0.005573328 0.000226804 0.001338691 9 8 -0.005627461 -0.000857269 0.000612111 10 8 -0.000390273 0.000363963 0.001681009 11 6 -0.001952038 0.002246389 0.000335046 12 1 -0.000289522 0.000406026 0.000073548 13 1 -0.000035743 0.000142303 0.000012065 14 1 0.000004721 0.000187346 0.000011639 15 6 -0.001899590 0.000060147 -0.000452616 16 1 -0.000190287 0.000124112 -0.000060342 17 1 -0.000177326 -0.000071265 -0.000073672 18 1 -0.000188434 -0.000048262 -0.000072943 19 6 0.001637111 0.006791722 -0.002176958 20 1 -0.000025919 0.001397201 -0.000048263 21 6 0.002564094 -0.006446799 -0.001200096 22 1 -0.000012779 -0.001515916 -0.000026144 ------------------------------------------------------------------- Cartesian Forces: Max 0.008762099 RMS 0.002425994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 26 Maximum DWI gradient std dev = 0.002407416 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17678 NET REACTION COORDINATE UP TO THIS POINT = 3.88967 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315631 1.450391 0.177765 2 6 0 -1.237563 1.172086 0.430672 3 1 0 0.603380 2.359430 0.768302 4 1 0 -1.682963 1.742978 1.267656 5 6 0 -1.443439 -0.302166 0.623873 6 6 0 1.481493 0.497875 0.347193 7 8 0 -1.256143 -0.881994 1.667239 8 8 0 2.341680 0.563848 1.195526 9 8 0 1.595860 -0.399998 -0.690347 10 8 0 -1.754366 -0.954042 -0.543159 11 6 0 2.712419 -1.336615 -0.619971 12 1 0 3.658040 -0.786258 -0.587980 13 1 0 2.601725 -1.966502 0.268200 14 1 0 2.596336 -1.904698 -1.548482 15 6 0 -1.582544 -2.401178 -0.513567 16 1 0 -2.154273 -2.733346 -1.385341 17 1 0 -0.512891 -2.609254 -0.621852 18 1 0 -1.974435 -2.820251 0.420020 19 6 0 -0.135876 1.806861 -1.234601 20 1 0 0.475373 2.022699 -2.079426 21 6 0 -1.450567 1.739878 -0.965681 22 1 0 -2.362508 1.953206 -1.470293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598069 0.000000 3 H 1.121556 2.216495 0.000000 4 H 2.295180 1.106726 2.420069 0.000000 5 C 2.522854 1.501043 3.360717 2.157416 0.000000 6 C 1.515001 2.802641 2.100906 3.522971 3.044971 7 O 3.182613 2.397642 3.843532 2.689298 1.208261 8 O 2.434475 3.710247 2.535413 4.194437 3.924779 9 O 2.411752 3.428764 3.275228 4.379134 3.312716 10 O 3.253600 2.394964 4.272937 3.249318 1.372436 11 C 3.761433 4.795810 4.476170 5.689149 4.459640 12 H 4.093979 5.370259 4.589750 6.194089 5.265740 13 H 4.112124 4.961579 4.791365 5.754799 4.388607 14 H 4.408873 5.299286 5.246156 6.288766 4.858705 15 C 4.349205 3.711982 5.393036 4.511859 2.391437 16 H 5.103664 4.403483 6.178932 5.224750 3.233090 17 H 4.219781 3.991427 5.278865 4.886844 2.782159 18 H 4.851956 4.059784 5.796165 4.650431 2.581524 19 C 1.525026 2.095182 2.205323 2.942592 3.100264 20 H 2.334088 3.155675 2.870424 3.992445 4.049032 21 C 2.123847 1.522354 2.758485 2.245398 2.587794 22 H 3.184548 2.342930 3.738023 2.828841 3.211996 6 7 8 9 10 6 C 0.000000 7 O 3.337845 0.000000 8 O 1.209934 3.906059 0.000000 9 O 1.376860 3.731548 2.245387 0.000000 10 O 3.656716 2.266997 4.701553 3.398918 0.000000 11 C 2.411626 4.602987 2.654287 1.459077 4.483796 12 H 2.694606 5.407806 2.595474 2.100538 5.415191 13 H 2.708193 4.244598 2.707440 2.093922 4.545207 14 H 3.257117 5.121365 3.699750 2.000367 4.565416 15 C 4.305083 2.677755 5.206909 3.760083 1.457601 16 H 5.163455 3.681357 6.143774 4.471133 2.008761 17 H 3.817181 2.962395 4.638967 3.054887 2.070550 18 H 4.791525 2.414195 5.539168 4.453937 2.111606 19 C 2.613694 4.111644 3.686309 2.857508 3.274170 20 H 3.037408 5.047068 4.041863 3.009069 4.024033 21 C 3.444298 3.720791 4.520508 3.733042 2.743725 22 H 4.494173 4.371100 5.582678 4.670607 3.111512 11 12 13 14 15 11 C 0.000000 12 H 1.094584 0.000000 13 H 1.094467 1.800505 0.000000 14 H 1.094681 1.816779 1.817740 0.000000 15 C 4.426208 5.484270 4.278809 4.333656 0.000000 16 H 5.120678 6.181417 5.093306 4.825097 1.094167 17 H 3.467310 4.552046 3.302447 3.319990 1.095070 18 H 5.024874 6.072723 4.657594 5.060157 1.095804 19 C 4.286257 4.640709 4.898074 4.619434 4.507807 20 H 4.291780 4.499336 5.093765 4.494979 5.124219 21 C 5.187946 5.711557 5.628568 5.477227 4.167753 22 H 6.107443 6.673090 6.559731 6.283285 4.525961 16 17 18 19 20 16 H 0.000000 17 H 1.814511 0.000000 18 H 1.816377 1.807243 0.000000 19 C 4.970929 4.474335 5.246736 0.000000 20 H 5.478756 4.955420 5.975196 1.064867 0.000000 21 C 4.547643 4.462332 4.794725 1.343584 2.242690 22 H 4.691945 4.995696 5.148764 2.243849 2.903350 21 22 21 C 0.000000 22 H 1.063851 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1728448 0.8361735 0.6674867 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2257808113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= 0.000025 0.000150 -0.000087 Rot= 1.000000 -0.000012 -0.000014 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195955262168 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.05D-05 Max=8.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.34D-06 Max=3.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=9.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.42D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.20D-08 NDo= 69 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 0.003352128 0.004849331 -0.002508069 2 6 0.007398141 -0.002227880 0.000062496 3 1 0.000376135 0.000377709 -0.000218047 4 1 0.000611404 -0.000100118 -0.000037024 5 6 0.003840786 -0.001727379 0.001628343 6 6 -0.001328514 0.001241064 -0.001257484 7 8 -0.003169605 -0.004648524 0.002122894 8 8 -0.004920259 -0.000110692 0.001447143 9 8 -0.005203763 -0.000823854 0.000622463 10 8 -0.000048473 0.000302141 0.001661490 11 6 -0.001860438 0.001973371 0.000265094 12 1 -0.000270205 0.000360456 0.000062971 13 1 -0.000039287 0.000123822 0.000007636 14 1 -0.000003803 0.000166526 0.000007233 15 6 -0.001948272 0.000024351 -0.000482419 16 1 -0.000203004 0.000134312 -0.000062100 17 1 -0.000186471 -0.000096131 -0.000078224 18 1 -0.000198443 -0.000045467 -0.000075731 19 6 0.001429340 0.006261935 -0.001861514 20 1 -0.000054444 0.001266470 -0.000041221 21 6 0.002399265 -0.005934290 -0.001208672 22 1 0.000027781 -0.001367154 -0.000057258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007398141 RMS 0.002211239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 24 Maximum DWI gradient std dev = 0.002587753 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17681 NET REACTION COORDINATE UP TO THIS POINT = 4.06648 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320492 1.457569 0.174152 2 6 0 -1.227196 1.168830 0.430638 3 1 0 0.609571 2.366075 0.764768 4 1 0 -1.673062 1.741239 1.266715 5 6 0 -1.437841 -0.304696 0.626280 6 6 0 1.479835 0.499950 0.345245 7 8 0 -1.259532 -0.887085 1.669636 8 8 0 2.336447 0.563567 1.197193 9 8 0 1.590200 -0.400875 -0.689633 10 8 0 -1.754233 -0.953738 -0.541297 11 6 0 2.709661 -1.333824 -0.619617 12 1 0 3.653399 -0.780160 -0.586944 13 1 0 2.600963 -1.964444 0.268314 14 1 0 2.596142 -1.901885 -1.548412 15 6 0 -1.585531 -2.401177 -0.514316 16 1 0 -2.158055 -2.730860 -1.386489 17 1 0 -0.516322 -2.611215 -0.623300 18 1 0 -1.978104 -2.821056 0.418641 19 6 0 -0.133768 1.815959 -1.237208 20 1 0 0.474639 2.044585 -2.080567 21 6 0 -1.447142 1.731251 -0.967497 22 1 0 -2.362500 1.929914 -1.471958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595146 0.000000 3 H 1.121507 2.217826 0.000000 4 H 2.290943 1.107011 2.419253 0.000000 5 C 2.530165 1.501309 3.368100 2.156695 0.000000 6 C 1.513402 2.789751 2.101376 3.511505 3.039617 7 O 3.198492 2.400614 3.859454 2.690992 1.208124 8 O 2.431034 3.695064 2.533402 4.179462 3.914725 9 O 2.410830 3.414191 3.276115 4.366329 3.303016 10 O 3.260484 2.393266 4.279549 3.246289 1.372805 11 C 3.758999 4.781752 4.473941 5.676488 4.451195 12 H 4.085948 5.352966 4.581573 6.177758 5.255351 13 H 4.113343 4.949602 4.792234 5.744230 4.381192 14 H 4.408145 5.288085 5.245260 6.278805 4.853176 15 C 4.358536 3.710296 5.401965 4.509916 2.391235 16 H 5.110943 4.401822 6.185985 5.222488 3.233608 17 H 4.229798 3.988091 5.288458 4.884062 2.780410 18 H 4.863122 4.059951 5.807082 4.650465 2.582067 19 C 1.525363 2.096680 2.205241 2.940176 3.109722 20 H 2.334975 3.157426 2.866618 3.988601 4.062477 21 C 2.121978 1.522982 2.762935 2.245627 2.585592 22 H 3.182960 2.342656 3.745182 2.830416 3.201731 6 7 8 9 10 6 C 0.000000 7 O 3.343952 0.000000 8 O 1.209813 3.906233 0.000000 9 O 1.376459 3.731424 2.246586 0.000000 10 O 3.654910 2.266583 4.696618 3.393066 0.000000 11 C 2.409596 4.603775 2.653334 1.458934 4.480731 12 H 2.689245 5.407447 2.592896 2.100284 5.410610 13 H 2.708520 4.245919 2.706219 2.093813 4.543647 14 H 3.255900 5.123658 3.699222 2.000612 4.564979 15 C 4.307187 2.677387 5.205851 3.757288 1.457487 16 H 5.164425 3.680592 6.142411 4.468093 2.008877 17 H 3.821266 2.963536 4.640229 3.054085 2.070358 18 H 4.794979 2.412796 5.538698 4.451780 2.111511 19 C 2.615292 4.125958 3.687378 2.861164 3.283507 20 H 3.046454 5.066168 4.050118 3.026458 4.040688 21 C 3.436071 3.720934 4.512750 3.721372 2.735893 22 H 4.484480 4.361380 5.574170 4.654938 3.090561 11 12 13 14 15 11 C 0.000000 12 H 1.094648 0.000000 13 H 1.094494 1.800449 0.000000 14 H 1.094642 1.816723 1.817809 0.000000 15 C 4.427076 5.484466 4.281353 4.336478 0.000000 16 H 5.121959 6.182031 5.096472 4.828645 1.094148 17 H 3.469683 4.554191 3.306169 3.323614 1.095081 18 H 5.026428 6.073738 4.660927 5.063389 1.095820 19 C 4.288081 4.637382 4.902733 4.622945 4.518232 20 H 4.306199 4.507174 5.109874 4.512049 5.144146 21 C 5.176360 5.698028 5.618944 5.466743 4.159505 22 H 6.091411 6.657236 6.544504 6.267109 4.503233 16 17 18 19 20 16 H 0.000000 17 H 1.814404 0.000000 18 H 1.816318 1.807341 0.000000 19 C 4.979316 4.485878 5.257882 0.000000 20 H 5.497062 4.978163 5.994702 1.064746 0.000000 21 C 4.537773 4.454426 4.788193 1.343454 2.242843 22 H 4.666039 4.974983 5.127752 2.243956 2.903947 21 22 21 C 0.000000 22 H 1.063875 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1721161 0.8372567 0.6683283 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2959829123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000013 0.000146 -0.000103 Rot= 1.000000 -0.000012 -0.000011 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196865034177 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.00D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.37D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=9.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.42D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.91D-08 Max=1.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.24D-08 NDo= 69 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 0.003052468 0.004614935 -0.002270641 2 6 0.006311853 -0.002055630 -0.000120038 3 1 0.000309623 0.000351999 -0.000175875 4 1 0.000492123 -0.000094276 -0.000065528 5 6 0.003552026 -0.001640919 0.001589136 6 6 -0.000873957 0.001469367 -0.001280063 7 8 -0.002800823 -0.004266218 0.002033502 8 8 -0.004308866 -0.000366403 0.001453345 9 8 -0.004744098 -0.000706148 0.000631603 10 8 0.000272197 0.000234907 0.001609142 11 6 -0.001776949 0.001714614 0.000204597 12 1 -0.000249008 0.000312419 0.000051654 13 1 -0.000045036 0.000106300 0.000003542 14 1 -0.000018007 0.000147869 0.000003131 15 6 -0.001988067 -0.000023712 -0.000504231 16 1 -0.000213917 0.000141645 -0.000062794 17 1 -0.000194662 -0.000119636 -0.000081761 18 1 -0.000207085 -0.000042796 -0.000077312 19 6 0.001222327 0.005740995 -0.001587721 20 1 -0.000070618 0.001144096 -0.000028786 21 6 0.002221681 -0.005429129 -0.001242896 22 1 0.000056797 -0.001234278 -0.000082008 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311853 RMS 0.002008959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.002812720 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17683 NET REACTION COORDINATE UP TO THIS POINT = 4.24331 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325326 1.465038 0.170591 2 6 0 -1.217404 1.165522 0.430329 3 1 0 0.615170 2.372859 0.761651 4 1 0 -1.664247 1.739454 1.265193 5 6 0 -1.432147 -0.307331 0.628844 6 6 0 1.478635 0.502530 0.343126 7 8 0 -1.262809 -0.892202 1.672159 8 8 0 2.331411 0.562988 1.198998 9 8 0 1.584540 -0.401655 -0.688843 10 8 0 -1.753701 -0.953487 -0.539327 11 6 0 2.706745 -1.331159 -0.619319 12 1 0 3.648702 -0.774392 -0.586027 13 1 0 2.599984 -1.962503 0.268365 14 1 0 2.595605 -1.899132 -1.548409 15 6 0 -1.588889 -2.401263 -0.515172 16 1 0 -2.162437 -2.728003 -1.387766 17 1 0 -0.520252 -2.613835 -0.624956 18 1 0 -1.982315 -2.821890 0.417103 19 6 0 -0.131767 1.825140 -1.239655 20 1 0 0.473599 2.066398 -2.081552 21 6 0 -1.443667 1.722553 -0.969559 22 1 0 -2.361987 1.906699 -1.474219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592856 0.000000 3 H 1.121384 2.219406 0.000000 4 H 2.287326 1.107278 2.418780 0.000000 5 C 2.537715 1.501606 3.375287 2.155955 0.000000 6 C 1.512056 2.777731 2.102110 3.501128 3.034825 7 O 3.214570 2.403837 3.875107 2.693025 1.207996 8 O 2.428105 3.680759 2.532270 4.165782 3.904728 9 O 2.410143 3.399924 3.277429 4.353989 3.293265 10 O 3.267354 2.391244 4.285870 3.242874 1.373150 11 C 3.756837 4.768031 4.472305 5.664417 4.442585 12 H 4.078277 5.336219 4.574248 6.162294 5.244911 13 H 4.114811 4.937938 4.793557 5.734267 4.373514 14 H 4.407580 5.276983 5.244846 6.269131 4.847375 15 C 4.368383 3.708629 5.411136 4.507872 2.391211 16 H 5.118499 4.399783 6.193051 5.219632 3.234145 17 H 4.240885 3.985372 5.298961 4.881856 2.779124 18 H 4.874805 4.060138 5.818167 4.650407 2.582736 19 C 1.525582 2.098226 2.205252 2.937704 3.119249 20 H 2.335759 3.159211 2.863174 3.984719 4.075869 21 C 2.120281 1.523537 2.767452 2.245675 2.583690 22 H 3.181527 2.342374 3.752317 2.831817 3.192085 6 7 8 9 10 6 C 0.000000 7 O 3.350690 0.000000 8 O 1.209711 3.906390 0.000000 9 O 1.376127 3.731268 2.247732 0.000000 10 O 3.653315 2.266143 4.691441 3.386847 0.000000 11 C 2.407689 4.604445 2.652347 1.458819 4.477121 12 H 2.683849 5.407054 2.590397 2.100064 5.405573 13 H 2.709133 4.247041 2.704869 2.093710 4.541482 14 H 3.254766 5.125751 3.698659 2.000885 4.563875 15 C 4.310266 2.677314 5.205182 3.754896 1.457326 16 H 5.166211 3.680032 6.141388 4.465448 2.008934 17 H 3.826809 2.965156 4.642306 3.054173 2.070141 18 H 4.799523 2.411753 5.538682 4.450068 2.111386 19 C 2.616847 4.140274 3.688808 2.864912 3.292705 20 H 3.055298 5.085153 4.058783 3.043865 4.056974 21 C 3.428038 3.721334 4.505380 3.709596 2.728079 22 H 4.474909 4.352210 5.565936 4.639008 3.069968 11 12 13 14 15 11 C 0.000000 12 H 1.094706 0.000000 13 H 1.094521 1.800390 0.000000 14 H 1.094601 1.816654 1.817884 0.000000 15 C 4.428142 5.484897 4.284052 4.339321 0.000000 16 H 5.123535 6.182938 5.099943 4.832370 1.094137 17 H 3.472578 4.556890 3.310307 3.327482 1.095091 18 H 5.028292 6.075102 4.664561 5.066761 1.095831 19 C 4.290010 4.634301 4.907426 4.626455 4.528859 20 H 4.320701 4.515303 5.125980 4.529081 5.164049 21 C 5.164663 5.684545 5.609208 5.455950 4.151315 22 H 6.075082 6.641199 6.529049 6.250406 4.480623 16 17 18 19 20 16 H 0.000000 17 H 1.814300 0.000000 18 H 1.816262 1.807429 0.000000 19 C 4.987652 4.498142 5.269181 0.000000 20 H 5.515098 5.001400 6.014163 1.064643 0.000000 21 C 4.527579 4.446989 4.781730 1.343338 2.242915 22 H 4.639801 4.954641 5.106937 2.244004 2.904292 21 22 21 C 0.000000 22 H 1.063910 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1713191 0.8382629 0.6691125 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3557320779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000052 0.000138 -0.000117 Rot= 1.000000 -0.000013 -0.000008 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197689088902 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=9.82D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.03D-05 Max=8.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.33D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.39D-06 Max=3.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=1.01D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.41D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.91D-08 Max=1.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.28D-08 NDo= 69 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 0.002719146 0.004307290 -0.002002783 2 6 0.005410084 -0.001884677 -0.000262655 3 1 0.000252055 0.000323306 -0.000138567 4 1 0.000397324 -0.000087051 -0.000086234 5 6 0.003261073 -0.001541539 0.001519813 6 6 -0.000561088 0.001589545 -0.001220834 7 8 -0.002430104 -0.003848899 0.001925443 8 8 -0.003743282 -0.000540081 0.001391282 9 8 -0.004268215 -0.000528358 0.000625664 10 8 0.000564756 0.000163769 0.001526297 11 6 -0.001705937 0.001475125 0.000152847 12 1 -0.000227225 0.000264125 0.000040322 13 1 -0.000052942 0.000090538 0.000000180 14 1 -0.000035702 0.000130662 -0.000000287 15 6 -0.002018576 -0.000077716 -0.000515680 16 1 -0.000222908 0.000146106 -0.000062033 17 1 -0.000201941 -0.000141300 -0.000083941 18 1 -0.000214331 -0.000039548 -0.000077337 19 6 0.001031229 0.005227269 -0.001342649 20 1 -0.000078616 0.001029378 -0.000013731 21 6 0.002046711 -0.004944079 -0.001274537 22 1 0.000078486 -0.001113863 -0.000100582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005410084 RMS 0.001816031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 74 Maximum DWI gradient std dev = 0.003088584 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17684 NET REACTION COORDINATE UP TO THIS POINT = 4.42015 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330062 1.472702 0.167151 2 6 0 -1.208096 1.162166 0.429757 3 1 0 0.620196 2.379717 0.758967 4 1 0 -1.656372 1.737641 1.263128 5 6 0 -1.426368 -0.310060 0.631533 6 6 0 1.477779 0.505528 0.340938 7 8 0 -1.265929 -0.897279 1.674796 8 8 0 2.326586 0.562159 1.200886 9 8 0 1.578929 -0.402244 -0.687991 10 8 0 -1.752727 -0.953310 -0.537278 11 6 0 2.703631 -1.328630 -0.619079 12 1 0 3.643965 -0.769056 -0.585257 13 1 0 2.598703 -1.960675 0.268357 14 1 0 2.594598 -1.896446 -1.548466 15 6 0 -1.592661 -2.401461 -0.516130 16 1 0 -2.167483 -2.724775 -1.389159 17 1 0 -0.524745 -2.617202 -0.626824 18 1 0 -1.987128 -2.822737 0.415419 19 6 0 -0.129871 1.834376 -1.241937 20 1 0 0.472344 2.088136 -2.082304 21 6 0 -1.440139 1.713785 -0.971889 22 1 0 -2.361000 1.883491 -1.477070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591014 0.000000 3 H 1.121205 2.221140 0.000000 4 H 2.284136 1.107533 2.418512 0.000000 5 C 2.545375 1.501934 3.382242 2.155202 0.000000 6 C 1.510921 2.766404 2.103041 3.491625 3.030462 7 O 3.230633 2.407235 3.890361 2.695314 1.207875 8 O 2.425655 3.667237 2.531911 4.153262 3.894816 9 O 2.409639 3.385890 3.279049 4.342021 3.283512 10 O 3.274105 2.388937 4.291862 3.239130 1.373463 11 C 3.754923 4.754548 4.471190 5.652817 4.433780 12 H 4.071063 5.319998 4.567810 6.147653 5.234456 13 H 4.116436 4.926450 4.795225 5.724751 4.365503 14 H 4.407111 5.265830 5.244815 6.259585 4.841197 15 C 4.378684 3.707025 5.420541 4.505772 2.391389 16 H 5.126270 4.397407 6.200116 5.216226 3.234702 17 H 4.253047 3.983335 5.310415 4.880283 2.778361 18 H 4.886901 4.060363 5.829382 4.650275 2.583545 19 C 1.525737 2.099760 2.205360 2.935117 3.128801 20 H 2.336461 3.160972 2.860017 3.980727 4.089176 21 C 2.118760 1.524053 2.772059 2.245579 2.582073 22 H 3.180256 2.342111 3.759473 2.833101 3.182988 6 7 8 9 10 6 C 0.000000 7 O 3.357824 0.000000 8 O 1.209624 3.906496 0.000000 9 O 1.375855 3.731091 2.248760 0.000000 10 O 3.651800 2.265697 4.686006 3.380284 0.000000 11 C 2.405926 4.604925 2.651323 1.458730 4.472883 12 H 2.678575 5.406602 2.588036 2.099876 5.400050 13 H 2.709962 4.247854 2.703396 2.093621 4.538587 14 H 3.253708 5.127517 3.698041 2.001160 4.561934 15 C 4.314250 2.677587 5.204967 3.753051 1.457124 16 H 5.168756 3.679723 6.140759 4.463339 2.008933 17 H 3.833812 2.967313 4.645315 3.055361 2.069902 18 H 4.805048 2.411130 5.539188 4.448940 2.111239 19 C 2.618371 4.154503 3.690542 2.868679 3.301726 20 H 3.063926 5.103929 4.067696 3.061148 4.072890 21 C 3.420182 3.721954 4.498379 3.697695 2.720293 22 H 4.465441 4.343515 5.557952 4.622800 3.049697 11 12 13 14 15 11 C 0.000000 12 H 1.094759 0.000000 13 H 1.094547 1.800330 0.000000 14 H 1.094562 1.816577 1.817963 0.000000 15 C 4.429412 5.485598 4.286869 4.342108 0.000000 16 H 5.125426 6.184176 5.103698 4.836210 1.094135 17 H 3.476045 4.560211 3.314861 3.331549 1.095099 18 H 5.030483 6.076856 4.668471 5.070215 1.095838 19 C 4.292002 4.631514 4.912078 4.629873 4.539698 20 H 4.335199 4.523701 5.141972 4.545970 5.183978 21 C 5.152824 5.671164 5.599295 5.444751 4.143215 22 H 6.058412 6.625025 6.513277 6.233056 4.458090 16 17 18 19 20 16 H 0.000000 17 H 1.814198 0.000000 18 H 1.816211 1.807506 0.000000 19 C 4.995938 4.511190 5.280618 0.000000 20 H 5.532924 5.025218 6.033597 1.064553 0.000000 21 C 4.517074 4.440097 4.775338 1.343232 2.242934 22 H 4.613166 4.934673 5.086244 2.244023 2.904484 21 22 21 C 0.000000 22 H 1.063952 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1704747 0.8392044 0.6698526 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4074998396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000093 0.000127 -0.000129 Rot= 1.000000 -0.000013 -0.000006 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198432253555 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=9.79D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.34D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.41D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=1.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.41D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.91D-08 Max=1.67D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.31D-08 NDo= 69 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 0.002380312 0.003952897 -0.001724415 2 6 0.004634537 -0.001717228 -0.000368844 3 1 0.000202586 0.000292601 -0.000105534 4 1 0.000319327 -0.000079757 -0.000100508 5 6 0.002975421 -0.001434445 0.001424049 6 6 -0.000350659 0.001622048 -0.001107354 7 8 -0.002063254 -0.003411189 0.001802609 8 8 -0.003223997 -0.000638183 0.001289303 9 8 -0.003791804 -0.000312980 0.000596170 10 8 0.000824700 0.000089719 0.001416351 11 6 -0.001647476 0.001255563 0.000108121 12 1 -0.000205710 0.000217079 0.000029459 13 1 -0.000062688 0.000076867 -0.000002268 14 1 -0.000054855 0.000114211 -0.000002833 15 6 -0.002039273 -0.000133378 -0.000514956 16 1 -0.000229862 0.000147703 -0.000059539 17 1 -0.000208334 -0.000160745 -0.000084508 18 1 -0.000220095 -0.000035311 -0.000075566 19 6 0.000864045 0.004719392 -0.001118253 20 1 -0.000080982 0.000921128 0.000002189 21 6 0.001882555 -0.004483071 -0.001289956 22 1 0.000095508 -0.001002920 -0.000113718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719392 RMS 0.001631435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 73 Maximum DWI gradient std dev = 0.003424935 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17684 NET REACTION COORDINATE UP TO THIS POINT = 4.59698 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334650 1.480483 0.163895 2 6 0 -1.199226 1.158765 0.428934 3 1 0 0.624668 2.386587 0.756741 4 1 0 -1.649362 1.735799 1.260549 5 6 0 -1.420506 -0.312876 0.634309 6 6 0 1.477177 0.508867 0.338766 7 8 0 -1.268845 -0.902253 1.677535 8 8 0 2.321979 0.561135 1.202818 9 8 0 1.573406 -0.402549 -0.687109 10 8 0 -1.751264 -0.953227 -0.535182 11 6 0 2.700269 -1.326244 -0.618898 12 1 0 3.639194 -0.764246 -0.584658 13 1 0 2.597015 -1.958945 0.268296 14 1 0 2.593002 -1.893848 -1.548577 15 6 0 -1.596900 -2.401797 -0.517181 16 1 0 -2.173269 -2.721183 -1.390645 17 1 0 -0.529876 -2.621414 -0.628900 18 1 0 -1.992620 -2.823568 0.413612 19 6 0 -0.128064 1.843630 -1.244035 20 1 0 0.470950 2.109785 -2.082754 21 6 0 -1.436542 1.704936 -0.974496 22 1 0 -2.359536 1.860241 -1.480516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589504 0.000000 3 H 1.120982 2.222969 0.000000 4 H 2.281259 1.107780 2.418380 0.000000 5 C 2.553037 1.502289 3.388927 2.154442 0.000000 6 C 1.509962 2.755654 2.104116 3.482857 3.026412 7 O 3.246495 2.410736 3.905089 2.697775 1.207761 8 O 2.423642 3.654442 2.532217 4.141826 3.885008 9 O 2.409260 3.372053 3.280866 4.330374 3.273789 10 O 3.280654 2.386373 4.297496 3.235104 1.373739 11 C 3.753216 4.741232 4.470527 5.641606 4.424729 12 H 4.064376 5.304304 4.562287 6.133828 5.224000 13 H 4.118113 4.915014 4.797121 5.715542 4.357061 14 H 4.406679 5.254520 5.245088 6.250054 4.834533 15 C 4.389402 3.705520 5.430180 4.503641 2.391785 16 H 5.134224 4.394727 6.207176 5.212293 3.235280 17 H 4.266320 3.982059 5.322879 4.879403 2.778177 18 H 4.899326 4.060626 5.840689 4.650049 2.584491 19 C 1.525859 2.101250 2.205564 2.932392 3.138328 20 H 2.337099 3.162673 2.857093 3.976590 4.102356 21 C 2.117412 1.524544 2.776764 2.245367 2.580712 22 H 3.179141 2.341876 3.766674 2.834303 3.174381 6 7 8 9 10 6 C 0.000000 7 O 3.365144 0.000000 8 O 1.209549 3.906517 0.000000 9 O 1.375630 3.730903 2.249638 0.000000 10 O 3.650251 2.265269 4.680304 3.373390 0.000000 11 C 2.404310 4.605131 2.650274 1.458659 4.467918 12 H 2.673546 5.406053 2.585877 2.099714 5.393997 13 H 2.710922 4.248226 2.701810 2.093547 4.534818 14 H 3.252717 5.128832 3.697373 2.001418 4.558989 15 C 4.319092 2.678252 5.205283 3.751894 1.456883 16 H 5.172025 3.679704 6.140596 4.461906 2.008874 17 H 3.842304 2.970056 4.649396 3.057867 2.069643 18 H 4.811467 2.410976 5.540291 4.448535 2.111075 19 C 2.619857 4.168552 3.692506 2.872366 3.310537 20 H 3.072327 5.122405 4.076716 3.078158 4.088429 21 C 3.412477 3.722744 4.491710 3.685631 2.712540 22 H 4.456048 4.335235 5.550184 4.606272 3.029728 11 12 13 14 15 11 C 0.000000 12 H 1.094804 0.000000 13 H 1.094570 1.800270 0.000000 14 H 1.094524 1.816497 1.818043 0.000000 15 C 4.430893 5.486602 4.289757 4.344774 0.000000 16 H 5.127653 6.185786 5.107710 4.840120 1.094143 17 H 3.480144 4.564228 3.319830 3.335794 1.095104 18 H 5.033017 6.079037 4.672627 5.073706 1.095838 19 C 4.293991 4.629041 4.916581 4.633107 4.550763 20 H 4.349602 4.532341 5.157727 4.562623 5.203979 21 C 5.140789 5.657909 5.589109 5.433050 4.135227 22 H 6.041332 6.608725 6.497070 6.214937 4.435605 16 17 18 19 20 16 H 0.000000 17 H 1.814098 0.000000 18 H 1.816166 1.807572 0.000000 19 C 5.004186 4.525093 5.292173 0.000000 20 H 5.550600 5.049712 6.053015 1.064474 0.000000 21 C 4.506271 4.433823 4.769005 1.343132 2.242915 22 H 4.586089 4.915093 5.065610 2.244029 2.904585 21 22 21 C 0.000000 22 H 1.063998 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1696042 0.8400915 0.6705616 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4535272942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000136 0.000114 -0.000140 Rot= 1.000000 -0.000014 -0.000005 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199098791771 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=9.92D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.43D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.27D-07 Max=1.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.41D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.91D-08 Max=1.65D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.34D-08 NDo= 69 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 0.002049633 0.003571745 -0.001445587 2 6 0.003950381 -0.001554251 -0.000442696 3 1 0.000160022 0.000260861 -0.000076152 4 1 0.000253284 -0.000073028 -0.000109534 5 6 0.002698246 -0.001323416 0.001306456 6 6 -0.000211673 0.001589573 -0.000962154 7 8 -0.001704758 -0.002967596 0.001667459 8 8 -0.002750004 -0.000671057 0.001168250 9 8 -0.003326468 -0.000078742 0.000540566 10 8 0.001048928 0.000013553 0.001283795 11 6 -0.001599268 0.001054732 0.000068595 12 1 -0.000184976 0.000172245 0.000019344 13 1 -0.000073770 0.000065286 -0.000003799 14 1 -0.000073888 0.000098083 -0.000004494 15 6 -0.002049492 -0.000187943 -0.000500647 16 1 -0.000234663 0.000146500 -0.000055144 17 1 -0.000213859 -0.000177638 -0.000083274 18 1 -0.000224246 -0.000029921 -0.000071861 19 6 0.000724056 0.004217206 -0.000910106 20 1 -0.000079123 0.000818110 0.000017892 21 6 0.001732299 -0.004045154 -0.001284643 22 1 0.000109338 -0.000899148 -0.000122263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217206 RMS 0.001455392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 73 Maximum DWI gradient std dev = 0.003832560 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17683 NET REACTION COORDINATE UP TO THIS POINT = 4.77381 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339049 1.488312 0.160884 2 6 0 -1.190778 1.155320 0.427872 3 1 0 0.628591 2.393410 0.755011 4 1 0 -1.643198 1.733916 1.257480 5 6 0 -1.414561 -0.315775 0.637130 6 6 0 1.476759 0.512482 0.336684 7 8 0 -1.271501 -0.907064 1.680363 8 8 0 2.317601 0.559977 1.204772 9 8 0 1.568006 -0.402477 -0.686238 10 8 0 -1.749265 -0.953264 -0.533078 11 6 0 2.696600 -1.324014 -0.618782 12 1 0 3.634386 -0.760058 -0.584255 13 1 0 2.594803 -1.957292 0.268193 14 1 0 2.590698 -1.891370 -1.548729 15 6 0 -1.601667 -2.402299 -0.518308 16 1 0 -2.179883 -2.717239 -1.392188 17 1 0 -0.535733 -2.626583 -0.631169 18 1 0 -1.998875 -2.824343 0.411720 19 6 0 -0.126317 1.852857 -1.245926 20 1 0 0.469498 2.131300 -2.082843 21 6 0 -1.432851 1.695997 -0.977382 22 1 0 -2.357567 1.836927 -1.484567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588250 0.000000 3 H 1.120725 2.224857 0.000000 4 H 2.278628 1.108018 2.418353 0.000000 5 C 2.560604 1.502661 3.395298 2.153681 0.000000 6 C 1.509151 2.745417 2.105298 3.474752 3.022583 7 O 3.261981 2.414266 3.919153 2.700327 1.207652 8 O 2.422019 3.642352 2.533084 4.131445 3.875331 9 O 2.408949 3.358402 3.282786 4.319033 3.264127 10 O 3.286934 2.383582 4.302744 3.230833 1.373975 11 C 3.751680 4.728032 4.470258 5.630732 4.415371 12 H 4.058282 5.289167 4.557719 6.120849 5.213543 13 H 4.119725 4.903517 4.799124 5.706519 4.348068 14 H 4.406241 5.242980 5.245610 6.240463 4.827275 15 C 4.400516 3.704153 5.440057 4.501491 2.392411 16 H 5.142346 4.391773 6.214236 5.207836 3.235874 17 H 4.280765 3.981638 5.336429 4.879285 2.778624 18 H 4.912006 4.060912 5.852040 4.649682 2.585565 19 C 1.525966 2.102673 2.205863 2.929524 3.147767 20 H 2.337683 3.164292 2.854370 3.972298 4.115351 21 C 2.116226 1.525015 2.781567 2.245059 2.579576 22 H 3.178172 2.341668 3.773927 2.835446 3.166226 6 7 8 9 10 6 C 0.000000 7 O 3.372465 0.000000 8 O 1.209482 3.906412 0.000000 9 O 1.375444 3.730711 2.250362 0.000000 10 O 3.648580 2.264887 4.674337 3.366172 0.000000 11 C 2.402841 4.604969 2.649229 1.458597 4.462120 12 H 2.668865 5.405353 2.583996 2.099570 5.387361 13 H 2.711918 4.248001 2.700124 2.093490 4.530016 14 H 3.251791 5.129569 3.696682 2.001648 4.554874 15 C 4.324774 2.679346 5.206222 3.751575 1.456608 16 H 5.176015 3.680008 6.140986 4.461296 2.008759 17 H 3.852348 2.973428 4.654713 3.061926 2.069367 18 H 4.818721 2.411324 5.542069 4.448998 2.110897 19 C 2.621281 4.182317 3.694616 2.875850 3.319100 20 H 3.080465 5.140472 4.085701 3.094714 4.103562 21 C 3.404895 3.723650 4.485335 3.673350 2.704830 22 H 4.446703 4.327333 5.542593 4.589377 3.010071 11 12 13 14 15 11 C 0.000000 12 H 1.094843 0.000000 13 H 1.094591 1.800214 0.000000 14 H 1.094491 1.816415 1.818122 0.000000 15 C 4.432594 5.487946 4.292665 4.347268 0.000000 16 H 5.130236 6.187814 5.111948 4.844070 1.094160 17 H 3.484941 4.569027 3.325215 3.340214 1.095105 18 H 5.035912 6.081684 4.676993 5.077203 1.095833 19 C 4.295891 4.626881 4.920802 4.636065 4.562065 20 H 4.363789 4.541172 5.173093 4.578935 5.224081 21 C 5.128492 5.644790 5.578529 5.420756 4.127381 22 H 6.023764 6.592298 6.480296 6.195938 4.413171 16 17 18 19 20 16 H 0.000000 17 H 1.814001 0.000000 18 H 1.816128 1.807626 0.000000 19 C 5.012415 4.539926 5.303816 0.000000 20 H 5.568174 5.074968 6.072406 1.064404 0.000000 21 C 4.495195 4.428248 4.762716 1.343039 2.242870 22 H 4.558567 4.895946 5.044998 2.244032 2.904631 21 22 21 C 0.000000 22 H 1.064047 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1687289 0.8409322 0.6712517 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4957718856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000183 0.000097 -0.000149 Rot= 1.000000 -0.000014 -0.000003 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199692903641 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.00D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.13D-05 Max=8.26D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.45D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.28D-07 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.41D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.91D-08 Max=1.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.36D-08 NDo= 69 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 0.001734112 0.003179620 -0.001172032 2 6 0.003337462 -0.001396326 -0.000488817 3 1 0.000123204 0.000229003 -0.000049886 4 1 0.000196291 -0.000067114 -0.000114311 5 6 0.002430683 -0.001211104 0.001172001 6 6 -0.000121046 0.001512974 -0.000802412 7 8 -0.001358786 -0.002532139 0.001521478 8 8 -0.002319579 -0.000650990 0.001042142 9 8 -0.002880378 0.000159584 0.000461262 10 8 0.001234959 -0.000064014 0.001134030 11 6 -0.001558039 0.000871204 0.000032815 12 1 -0.000165314 0.000130244 0.000010107 13 1 -0.000085561 0.000055600 -0.000004541 14 1 -0.000091712 0.000082173 -0.000005382 15 6 -0.002048424 -0.000239608 -0.000471682 16 1 -0.000237186 0.000142636 -0.000048778 17 1 -0.000218530 -0.000191662 -0.000080113 18 1 -0.000226621 -0.000023400 -0.000066182 19 6 0.000611694 0.003722445 -0.000716391 20 1 -0.000073790 0.000719411 0.000032619 21 6 0.001595901 -0.003627569 -0.001258920 22 1 0.000120659 -0.000800968 -0.000127008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003722445 RMS 0.001288908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.004320972 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 4.95064 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343216 1.496125 0.158190 2 6 0 -1.182767 1.151836 0.426584 3 1 0 0.631949 2.400129 0.753835 4 1 0 -1.637905 1.731972 1.253935 5 6 0 -1.408535 -0.318757 0.639948 6 6 0 1.476478 0.516323 0.334755 7 8 0 -1.273836 -0.911658 1.683257 8 8 0 2.313465 0.558752 1.206735 9 8 0 1.562763 -0.401934 -0.685429 10 8 0 -1.746683 -0.953454 -0.531009 11 6 0 2.692560 -1.321955 -0.618742 12 1 0 3.629537 -0.756600 -0.584074 13 1 0 2.591936 -1.955698 0.268059 14 1 0 2.587569 -1.889058 -1.548912 15 6 0 -1.607032 -2.402999 -0.519483 16 1 0 -2.187422 -2.712968 -1.393734 17 1 0 -0.542418 -2.632829 -0.633603 18 1 0 -2.005987 -2.825011 0.409800 19 6 0 -0.124591 1.861996 -1.247573 20 1 0 0.468083 2.152589 -2.082508 21 6 0 -1.429037 1.686971 -0.980546 22 1 0 -2.355050 1.813574 -1.489244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587197 0.000000 3 H 1.120439 2.226774 0.000000 4 H 2.276208 1.108249 2.418423 0.000000 5 C 2.567979 1.503043 3.401306 2.152923 0.000000 6 C 1.508466 2.735671 2.106557 3.467287 3.018907 7 O 3.276905 2.417752 3.932400 2.702896 1.207546 8 O 2.420742 3.630981 2.534419 4.122135 3.865818 9 O 2.408654 3.344953 3.284730 4.308011 3.254559 10 O 3.292888 2.380595 4.307579 3.226356 1.374164 11 C 3.750282 4.714924 4.470346 5.620171 4.405643 12 H 4.052855 5.274641 4.554171 6.108782 5.203086 13 H 4.121152 4.891859 4.801120 5.697580 4.338392 14 H 4.405767 5.231162 5.246353 6.230766 4.819316 15 C 4.412015 3.702957 5.450175 4.499327 2.393271 16 H 5.150637 4.388576 6.221307 5.202846 3.236476 17 H 4.296457 3.982177 5.351148 4.879998 2.779752 18 H 4.924863 4.061192 5.863374 4.649101 2.586741 19 C 1.526065 2.104012 2.206258 2.926528 3.157044 20 H 2.338218 3.165811 2.851837 3.967865 4.128076 21 C 2.115189 1.525463 2.786456 2.244673 2.578637 22 H 3.177334 2.341483 3.781218 2.836544 3.158510 6 7 8 9 10 6 C 0.000000 7 O 3.379618 0.000000 8 O 1.209419 3.906137 0.000000 9 O 1.375288 3.730521 2.250946 0.000000 10 O 3.646719 2.264576 4.668118 3.358638 0.000000 11 C 2.401516 4.604329 2.648233 1.458536 4.455376 12 H 2.664628 5.404434 2.582478 2.099433 5.380085 13 H 2.712855 4.246999 2.698355 2.093447 4.524004 14 H 3.250936 5.129589 3.696011 2.001842 4.549420 15 C 4.331304 2.680891 5.207888 3.752253 1.456301 16 H 5.180749 3.680656 6.142033 4.461665 2.008590 17 H 3.864041 2.977455 4.661448 3.067795 2.069077 18 H 4.826770 2.412189 5.544603 4.450484 2.110707 19 C 2.622598 4.195674 3.696780 2.878983 3.327372 20 H 3.088266 5.157991 4.094492 3.110585 4.118233 21 C 3.397418 3.724622 4.479218 3.660804 2.697189 22 H 4.437391 4.319800 5.535152 4.572073 2.990781 11 12 13 14 15 11 C 0.000000 12 H 1.094876 0.000000 13 H 1.094610 1.800162 0.000000 14 H 1.094461 1.816334 1.818198 0.000000 15 C 4.434524 5.489669 4.295537 4.349545 0.000000 16 H 5.133201 6.190310 5.116373 4.848036 1.094188 17 H 3.490516 4.574702 3.331017 3.344818 1.095102 18 H 5.039189 6.084837 4.681527 5.080681 1.095822 19 C 4.297594 4.625014 4.924575 4.638645 4.573612 20 H 4.377598 4.550108 5.187864 4.594764 5.244285 21 C 5.115868 5.631821 5.567430 5.407786 4.119723 22 H 6.005638 6.575744 6.462832 6.175964 4.390837 16 17 18 19 20 16 H 0.000000 17 H 1.813907 0.000000 18 H 1.816096 1.807666 0.000000 19 C 5.020650 4.555764 5.315503 0.000000 20 H 5.585674 5.101045 6.091726 1.064341 0.000000 21 C 4.483898 4.423476 4.756461 1.342951 2.242807 22 H 4.530652 4.877321 5.024409 2.244036 2.904646 21 22 21 C 0.000000 22 H 1.064096 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1678701 0.8417321 0.6719335 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5358932858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000234 0.000076 -0.000155 Rot= 1.000000 -0.000014 -0.000002 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200219075167 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.01D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.17D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.46D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.30D-07 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.41D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.91D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=2.37D-08 NDo= 69 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 0.001438072 0.002789551 -0.000908339 2 6 0.002784767 -0.001244094 -0.000512036 3 1 0.000091201 0.000197866 -0.000026419 4 1 0.000146693 -0.000062066 -0.000115690 5 6 0.002173330 -0.001099459 0.001025685 6 6 -0.000062286 0.001409520 -0.000640463 7 8 -0.001029785 -0.002117995 0.001365760 8 8 -0.001930606 -0.000590987 0.000919800 9 8 -0.002459302 0.000390492 0.000364236 10 8 0.001380453 -0.000142256 0.000973098 11 6 -0.001520330 0.000704165 -0.000000140 12 1 -0.000146906 0.000091523 0.000001803 13 1 -0.000097367 0.000047532 -0.000004698 14 1 -0.000107636 0.000066665 -0.000005676 15 6 -0.002035171 -0.000287074 -0.000427423 16 1 -0.000237305 0.000136314 -0.000040471 17 1 -0.000222358 -0.000202493 -0.000074946 18 1 -0.000227041 -0.000015896 -0.000058584 19 6 0.000525690 0.003239188 -0.000537277 20 1 -0.000065469 0.000624718 0.000045724 21 6 0.001471703 -0.003227758 -0.001215312 22 1 0.000129652 -0.000707458 -0.000128633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239188 RMS 0.001133518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.004895639 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17681 NET REACTION COORDINATE UP TO THIS POINT = 5.12745 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347104 1.503853 0.155895 2 6 0 -1.175234 1.148320 0.425080 3 1 0 0.634704 2.406681 0.753288 4 1 0 -1.633545 1.729943 1.249929 5 6 0 -1.402440 -0.321816 0.642705 6 6 0 1.476298 0.520354 0.333037 7 8 0 -1.275778 -0.915984 1.686182 8 8 0 2.309592 0.557528 1.208701 9 8 0 1.557717 -0.400817 -0.684741 10 8 0 -1.743474 -0.953838 -0.529026 11 6 0 2.688084 -1.320089 -0.618791 12 1 0 3.624643 -0.753991 -0.584147 13 1 0 2.588271 -1.954142 0.267902 14 1 0 2.583492 -1.886964 -1.549116 15 6 0 -1.613071 -2.403930 -0.520658 16 1 0 -2.195983 -2.708411 -1.395207 17 1 0 -0.550041 -2.640279 -0.636152 18 1 0 -2.014050 -2.825508 0.407931 19 6 0 -0.122838 1.870966 -1.248937 20 1 0 0.466820 2.173498 -2.081691 21 6 0 -1.425071 1.677882 -0.983987 22 1 0 -2.351935 1.790266 -1.494569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586310 0.000000 3 H 1.120129 2.228693 0.000000 4 H 2.273983 1.108472 2.418591 0.000000 5 C 2.575064 1.503423 3.406887 2.152173 0.000000 6 C 1.507889 2.726433 2.107871 3.460480 3.015340 7 O 3.291069 2.421123 3.944659 2.705410 1.207445 8 O 2.419771 3.620375 2.536142 4.113950 3.856524 9 O 2.408324 3.331749 3.286628 4.297353 3.245132 10 O 3.298466 2.377453 4.311977 3.221715 1.374303 11 C 3.748996 4.701907 4.470769 5.609927 4.395486 12 H 4.048183 5.260812 4.551737 6.097729 5.192639 13 H 4.122270 4.879954 4.802999 5.688637 4.327902 14 H 4.405240 5.219044 5.247306 6.220938 4.810553 15 C 4.423887 3.701972 5.460532 4.497144 2.394363 16 H 5.159106 4.385173 6.228401 5.197313 3.237071 17 H 4.313472 3.983788 5.367119 4.881611 2.781606 18 H 4.937807 4.061430 5.874604 4.648213 2.587984 19 C 1.526161 2.105253 2.206754 2.923432 3.166067 20 H 2.338706 3.167212 2.849502 3.963328 4.140417 21 C 2.114289 1.525884 2.791405 2.244226 2.577873 22 H 3.176614 2.341319 3.788515 2.837603 3.151249 6 7 8 9 10 6 C 0.000000 7 O 3.386442 0.000000 8 O 1.209358 3.905650 0.000000 9 O 1.375157 3.730330 2.251414 0.000000 10 O 3.644630 2.264358 4.661680 3.350812 0.000000 11 C 2.400340 4.603086 2.647344 1.458471 4.447572 12 H 2.660933 5.403217 2.581423 2.099294 5.372118 13 H 2.713643 4.245016 2.696526 2.093416 4.516604 14 H 3.250163 5.128735 3.695419 2.001997 4.542460 15 C 4.338714 2.682889 5.210394 3.754101 1.455967 16 H 5.186271 3.681648 6.143851 4.463185 2.008372 17 H 3.877497 2.982134 4.669792 3.075743 2.068778 18 H 4.835591 2.413556 5.547977 4.453154 2.110509 19 C 2.623743 4.208477 3.698894 2.881593 3.335304 20 H 3.095616 5.174786 4.102907 3.125479 4.132360 21 C 3.390039 3.725618 4.473341 3.647953 2.689669 22 H 4.428114 4.312665 5.527852 4.554344 2.971970 11 12 13 14 15 11 C 0.000000 12 H 1.094902 0.000000 13 H 1.094628 1.800116 0.000000 14 H 1.094437 1.816257 1.818266 0.000000 15 C 4.436696 5.491810 4.298303 4.351565 0.000000 16 H 5.136572 6.193324 5.120932 4.851994 1.094226 17 H 3.496949 4.581351 3.337229 3.349629 1.095095 18 H 5.042867 6.088536 4.686176 5.084122 1.095806 19 C 4.298975 4.623413 4.927713 4.640729 4.585402 20 H 4.390812 4.559021 5.201783 4.609912 5.264562 21 C 5.102865 5.619029 5.555694 5.394078 4.112324 22 H 5.986909 6.559085 6.444574 6.154952 4.368719 16 17 18 19 20 16 H 0.000000 17 H 1.813817 0.000000 18 H 1.816072 1.807690 0.000000 19 C 5.028918 4.572673 5.327172 0.000000 20 H 5.603108 5.127966 6.110892 1.064284 0.000000 21 C 4.472468 4.419636 4.750248 1.342867 2.242731 22 H 4.502475 4.859365 5.003903 2.244042 2.904645 21 22 21 C 0.000000 22 H 1.064144 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1670500 0.8424935 0.6726147 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5752300732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000290 0.000051 -0.000159 Rot= 1.000000 -0.000013 -0.000001 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200682329755 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.21D-05 Max=7.97D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.47D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.31D-07 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.41D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.91D-08 Max=1.60D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=2.38D-08 NDo= 69 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 0.001165040 0.002412628 -0.000659481 2 6 0.002287251 -0.001098519 -0.000517167 3 1 0.000063386 0.000168216 -0.000005691 4 1 0.000103642 -0.000057839 -0.000114412 5 6 0.001927109 -0.000990157 0.000872465 6 6 -0.000023950 0.001292604 -0.000484722 7 8 -0.000722723 -0.001737054 0.001201607 8 8 -0.001580924 -0.000504016 0.000806515 9 8 -0.002067663 0.000604800 0.000257641 10 8 0.001483072 -0.000220308 0.000807407 11 6 -0.001482889 0.000553741 -0.000030651 12 1 -0.000129908 0.000056466 -0.000005539 13 1 -0.000108464 0.000040818 -0.000004516 14 1 -0.000121226 0.000051962 -0.000005570 15 6 -0.002008845 -0.000329264 -0.000367850 16 1 -0.000234906 0.000127798 -0.000030373 17 1 -0.000225342 -0.000209811 -0.000067752 18 1 -0.000225331 -0.000007641 -0.000049242 19 6 0.000463673 0.002774018 -0.000374398 20 1 -0.000054626 0.000534452 0.000056612 21 6 0.001357427 -0.002844571 -0.001157167 22 1 0.000136198 -0.000618322 -0.000127717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844571 RMS 0.000991089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.005553205 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17679 NET REACTION COORDINATE UP TO THIS POINT = 5.30423 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350659 1.511426 0.154088 2 6 0 -1.168241 1.144789 0.423369 3 1 0 0.636803 2.413002 0.753450 4 1 0 -1.630200 1.727804 1.245481 5 6 0 -1.396300 -0.324946 0.645329 6 6 0 1.476201 0.524547 0.331587 7 8 0 -1.277244 -0.919998 1.689086 8 8 0 2.306017 0.556376 1.210671 9 8 0 1.552918 -0.399026 -0.684230 10 8 0 -1.739610 -0.954462 -0.527184 11 6 0 2.683108 -1.318441 -0.618946 12 1 0 3.619707 -0.752357 -0.584507 13 1 0 2.583669 -1.952611 0.267727 14 1 0 2.578344 -1.885142 -1.549336 15 6 0 -1.619850 -2.405130 -0.521767 16 1 0 -2.205654 -2.703636 -1.396503 17 1 0 -0.558706 -2.649047 -0.638737 18 1 0 -2.023148 -2.825758 0.406225 19 6 0 -0.121001 1.879666 -1.249974 20 1 0 0.465849 2.193812 -2.080340 21 6 0 -1.420929 1.668782 -0.987693 22 1 0 -2.348177 1.767161 -1.500559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585558 0.000000 3 H 1.119800 2.230584 0.000000 4 H 2.271951 1.108684 2.418862 0.000000 5 C 2.581752 1.503794 3.411973 2.151435 0.000000 6 C 1.507408 2.717756 2.109222 3.454382 3.011865 7 O 3.304257 2.424307 3.955741 2.707807 1.207348 8 O 2.419072 3.610615 2.538186 4.106977 3.847530 9 O 2.407910 3.318862 3.288418 4.287123 3.235908 10 O 3.303628 2.374208 4.315921 3.216965 1.374387 11 C 3.747806 4.689010 4.471521 5.600029 4.384860 12 H 4.044367 5.247801 4.550531 6.087821 5.182229 13 H 4.122959 4.867745 4.804663 5.679625 4.316483 14 H 4.404646 5.206626 5.248471 6.210976 4.800892 15 C 4.436112 3.701236 5.471111 4.494932 2.395674 16 H 5.167767 4.381613 6.235531 5.191232 3.237638 17 H 4.331864 3.986576 5.384400 4.884178 2.784212 18 H 4.950727 4.061576 5.885620 4.646901 2.589242 19 C 1.526255 2.106379 2.207356 2.920280 3.174724 20 H 2.339143 3.168479 2.847391 3.958746 4.152230 21 C 2.113517 1.526276 2.796374 2.243734 2.577270 22 H 3.176000 2.341174 3.795757 2.838622 3.144490 6 7 8 9 10 6 C 0.000000 7 O 3.392782 0.000000 8 O 1.209295 3.904910 0.000000 9 O 1.375048 3.730129 2.251799 0.000000 10 O 3.642306 2.264249 4.655090 3.342740 0.000000 11 C 2.399322 4.601105 2.646627 1.458395 4.438618 12 H 2.657880 5.401616 2.580935 2.099144 5.363432 13 H 2.714198 4.241839 2.694670 2.093393 4.507652 14 H 3.249491 5.126836 3.694971 2.002111 4.533838 15 C 4.347039 2.685306 5.213855 3.757300 1.455613 16 H 5.192640 3.682957 6.146560 4.466030 2.008114 17 H 3.892823 2.987419 4.679923 3.086036 2.068476 18 H 4.845158 2.415373 5.552264 4.457171 2.110307 19 C 2.624640 4.220556 3.700849 2.883489 3.342843 20 H 3.102363 5.190642 4.110739 3.139053 4.145838 21 C 3.382771 3.726604 4.467704 3.634788 2.682356 22 H 4.418904 4.305991 5.520714 4.536221 2.953818 11 12 13 14 15 11 C 0.000000 12 H 1.094922 0.000000 13 H 1.094646 1.800079 0.000000 14 H 1.094418 1.816187 1.818323 0.000000 15 C 4.439120 5.494411 4.300889 4.353289 0.000000 16 H 5.140365 6.196907 5.125555 4.855917 1.094274 17 H 3.504321 4.589064 3.343834 3.354672 1.095082 18 H 5.046962 6.092812 4.690878 5.087505 1.095786 19 C 4.299897 4.622044 4.930010 4.642183 4.597424 20 H 4.403162 4.567740 5.214538 4.624119 5.284842 21 C 5.089460 5.606468 5.543228 5.379592 4.105291 22 H 5.967580 6.542382 6.425468 6.132888 4.347011 16 17 18 19 20 16 H 0.000000 17 H 1.813733 0.000000 18 H 1.816054 1.807696 0.000000 19 C 5.037251 4.590690 5.338743 0.000000 20 H 5.620459 5.155697 6.129780 1.064232 0.000000 21 C 4.461049 4.416882 4.744109 1.342787 2.242647 22 H 4.474278 4.842296 4.983611 2.244050 2.904637 21 22 21 C 0.000000 22 H 1.064188 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1662919 0.8432152 0.6732992 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6147445099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000352 0.000021 -0.000158 Rot= 1.000000 -0.000011 0.000000 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201088383109 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.33D-07 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.41D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.91D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=2.39D-08 NDo= 69 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 0.000918526 0.002058389 -0.000431182 2 6 0.001843943 -0.000961107 -0.000508865 3 1 0.000039413 0.000140728 0.000012151 4 1 0.000066809 -0.000054355 -0.000111130 5 6 0.001693695 -0.000884900 0.000717264 6 6 0.000001730 0.001172140 -0.000340776 7 8 -0.000443014 -0.001399276 0.001031118 8 8 -0.001268770 -0.000402434 0.000705363 9 8 -0.001709346 0.000794826 0.000150593 10 8 0.001540716 -0.000297006 0.000643500 11 6 -0.001442852 0.000420971 -0.000058632 12 1 -0.000114512 0.000025464 -0.000011879 13 1 -0.000118128 0.000035244 -0.000004250 14 1 -0.000132186 0.000038600 -0.000005234 15 6 -0.001968762 -0.000365191 -0.000293894 16 1 -0.000229933 0.000117409 -0.000018795 17 1 -0.000227444 -0.000213333 -0.000058594 18 1 -0.000221351 0.000001064 -0.000038470 19 6 0.000422465 0.002335800 -0.000230245 20 1 -0.000041851 0.000449747 0.000064772 21 6 0.001250838 -0.002478921 -0.001088047 22 1 0.000140015 -0.000533861 -0.000124770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478921 RMS 0.000863570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.006275351 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17676 NET REACTION COORDINATE UP TO THIS POINT = 5.48100 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353828 1.518762 0.152857 2 6 0 -1.161865 1.141266 0.421462 3 1 0 0.638184 2.419024 0.754399 4 1 0 -1.627955 1.725531 1.240619 5 6 0 -1.390158 -0.328132 0.647740 6 6 0 1.476175 0.528874 0.330462 7 8 0 -1.278154 -0.923669 1.691896 8 8 0 2.302785 0.555362 1.212645 9 8 0 1.548423 -0.396468 -0.683947 10 8 0 -1.735096 -0.955378 -0.525546 11 6 0 2.677587 -1.317038 -0.619226 12 1 0 3.614740 -0.751821 -0.585187 13 1 0 2.578011 -1.951093 0.267534 14 1 0 2.572023 -1.883639 -1.549571 15 6 0 -1.627421 -2.406633 -0.522717 16 1 0 -2.216484 -2.698747 -1.397493 17 1 0 -0.568496 -2.659207 -0.641240 18 1 0 -2.033331 -2.825679 0.404827 19 6 0 -0.119025 1.887982 -1.250642 20 1 0 0.465320 2.213265 -2.078422 21 6 0 -1.416602 1.659760 -0.991648 22 1 0 -2.343746 1.744504 -1.507209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584922 0.000000 3 H 1.119456 2.232418 0.000000 4 H 2.270119 1.108884 2.419241 0.000000 5 C 2.587936 1.504144 3.416492 2.150717 0.000000 6 C 1.507012 2.709717 2.110597 3.449057 3.008487 7 O 3.316243 2.427237 3.965457 2.710031 1.207257 8 O 2.418620 3.601813 2.540496 4.101315 3.838946 9 O 2.407365 3.306390 3.290041 4.277407 3.226967 10 O 3.308353 2.370935 4.319410 3.212179 1.374416 11 C 3.746696 4.676289 4.472602 5.590522 4.373750 12 H 4.041510 5.235750 4.550674 6.079201 5.171908 13 H 4.123110 4.855209 4.806027 5.670503 4.304060 14 H 4.403974 5.193933 5.249850 6.200893 4.790267 15 C 4.448648 3.700784 5.481875 4.492675 2.397171 16 H 5.176627 4.377957 6.242703 5.184615 3.238148 17 H 4.351631 3.990616 5.402991 4.887716 2.787563 18 H 4.963484 4.061573 5.896278 4.645039 2.590447 19 C 1.526343 2.107376 2.208067 2.917129 3.182891 20 H 2.339525 3.169596 2.845540 3.954203 4.163347 21 C 2.112864 1.526632 2.801304 2.243214 2.576821 22 H 3.175481 2.341048 3.802861 2.839591 3.138304 6 7 8 9 10 6 C 0.000000 7 O 3.398487 0.000000 8 O 1.209228 3.903887 0.000000 9 O 1.374956 3.729893 2.252133 0.000000 10 O 3.639783 2.264255 4.648454 3.334511 0.000000 11 C 2.398476 4.598251 2.646150 1.458304 4.428470 12 H 2.655570 5.399541 2.581115 2.098975 5.354039 13 H 2.714450 4.237265 2.692824 2.093377 4.497034 14 H 3.248942 5.123720 3.694733 2.002184 4.523446 15 C 4.356309 2.688062 5.218373 3.762013 1.455247 16 H 5.199913 3.684519 6.150271 4.470364 2.007824 17 H 3.910083 2.993197 4.691972 3.098896 2.068181 18 H 4.855429 2.417536 5.557509 4.462673 2.110109 19 C 2.625210 4.231724 3.702543 2.884482 3.349947 20 H 3.108332 5.205320 4.117772 3.150934 4.158552 21 C 3.375654 3.727557 4.462336 3.621343 2.675376 22 H 4.409829 4.299872 5.513793 4.517798 2.936576 11 12 13 14 15 11 C 0.000000 12 H 1.094936 0.000000 13 H 1.094663 1.800054 0.000000 14 H 1.094405 1.816125 1.818367 0.000000 15 C 4.441804 5.497505 4.303217 4.354685 0.000000 16 H 5.144584 6.201092 5.130155 4.859766 1.094330 17 H 3.512686 4.597905 3.350792 3.359975 1.095063 18 H 5.051478 6.097682 4.695554 5.090815 1.095764 19 C 4.300218 4.620865 4.931264 4.642868 4.609648 20 H 4.414342 4.576061 5.225788 4.637080 5.305021 21 C 5.075668 5.594224 5.529986 5.364335 4.098768 22 H 5.947717 6.525743 6.405532 6.109828 4.326001 16 17 18 19 20 16 H 0.000000 17 H 1.813655 0.000000 18 H 1.816043 1.807681 0.000000 19 C 5.045689 4.609807 5.350116 0.000000 20 H 5.637694 5.184135 6.148230 1.064184 0.000000 21 C 4.449843 4.415376 4.738107 1.342710 2.242560 22 H 4.446426 4.826394 4.963749 2.244058 2.904629 21 22 21 C 0.000000 22 H 1.064228 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1656204 0.8438920 0.6739850 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6549363181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000416 -0.000012 -0.000151 Rot= 1.000000 -0.000008 0.000001 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201443658070 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=7.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=3.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.34D-07 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.41D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.91D-08 Max=1.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=2.39D-08 NDo= 69 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 0.000702081 0.001734875 -0.000229507 2 6 0.001456423 -0.000833939 -0.000491538 3 1 0.000019147 0.000115958 0.000026865 4 1 0.000036162 -0.000051523 -0.000106424 5 6 0.001475578 -0.000785586 0.000565020 6 6 0.000019927 0.001055152 -0.000212366 7 8 -0.000196057 -0.001111789 0.000857640 8 8 -0.000993199 -0.000297388 0.000618007 9 8 -0.001388055 0.000953939 0.000052021 10 8 0.001552170 -0.000370722 0.000487767 11 6 -0.001397842 0.000307459 -0.000083659 12 1 -0.000100948 -0.000001084 -0.000017159 13 1 -0.000125687 0.000030673 -0.000004134 14 1 -0.000140285 0.000027157 -0.000004797 15 6 -0.001914738 -0.000393986 -0.000207799 16 1 -0.000222454 0.000105531 -0.000006256 17 1 -0.000228534 -0.000212889 -0.000047670 18 1 -0.000215045 0.000009854 -0.000026755 19 6 0.000398222 0.001934859 -0.000107368 20 1 -0.000027924 0.000372269 0.000069897 21 6 0.001150239 -0.002133923 -0.001011517 22 1 0.000140817 -0.000454897 -0.000120267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133923 RMS 0.000752584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.007025284 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17673 NET REACTION COORDINATE UP TO THIS POINT = 5.65773 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356561 1.525777 0.152273 2 6 0 -1.156183 1.137782 0.419370 3 1 0 0.638793 2.424679 0.756185 4 1 0 -1.626869 1.723102 1.235392 5 6 0 -1.384077 -0.331354 0.649844 6 6 0 1.476222 0.533308 0.329712 7 8 0 -1.278434 -0.926985 1.694514 8 8 0 2.299948 0.554548 1.214627 9 8 0 1.544294 -0.393080 -0.683926 10 8 0 -1.729988 -0.956638 -0.524172 11 6 0 2.671505 -1.315895 -0.619648 12 1 0 3.609767 -0.752470 -0.586210 13 1 0 2.571231 -1.949587 0.267316 14 1 0 2.564471 -1.882480 -1.549827 15 6 0 -1.635794 -2.408468 -0.523395 16 1 0 -2.228458 -2.693888 -1.398024 17 1 0 -0.579441 -2.670762 -0.643503 18 1 0 -2.044591 -2.825188 0.403904 19 6 0 -0.116855 1.895799 -1.250915 20 1 0 0.465381 2.231574 -2.075930 21 6 0 -1.412093 1.650942 -0.995816 22 1 0 -2.338647 1.722613 -1.514478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584385 0.000000 3 H 1.119102 2.234164 0.000000 4 H 2.268497 1.109070 2.419726 0.000000 5 C 2.593517 1.504464 3.420384 2.150023 0.000000 6 C 1.506692 2.702404 2.111978 3.444567 3.005235 7 O 3.326824 2.429856 3.973647 2.712040 1.207175 8 O 2.418395 3.594084 2.543028 4.097053 3.830906 9 O 2.406647 3.294446 3.291446 4.268288 3.218402 10 O 3.312650 2.367725 4.322470 3.207445 1.374391 11 C 3.745655 4.663828 4.474006 5.581460 4.362188 12 H 4.039693 5.224799 4.552251 6.071989 5.161749 13 H 4.122639 4.842374 4.807027 5.661259 4.290626 14 H 4.403206 5.181021 5.251432 6.190718 4.778658 15 C 4.461422 3.700637 5.492757 4.490353 2.398802 16 H 5.185684 4.374287 6.249918 5.177508 3.238566 17 H 4.372677 3.995915 5.422798 4.892176 2.791598 18 H 4.975916 4.061359 5.906416 4.642499 2.591520 19 C 1.526426 2.108233 2.208884 2.914050 3.190446 20 H 2.339846 3.170548 2.843983 3.949799 4.173600 21 C 2.112324 1.526950 2.806120 2.242682 2.576525 22 H 3.175051 2.340944 3.809719 2.840495 3.132774 6 7 8 9 10 6 C 0.000000 7 O 3.403420 0.000000 8 O 1.209153 3.902569 0.000000 9 O 1.374878 3.729587 2.252446 0.000000 10 O 3.637148 2.264365 4.641928 3.326266 0.000000 11 C 2.397819 4.594411 2.645974 1.458192 4.417163 12 H 2.654082 5.396912 2.582041 2.098783 5.344018 13 H 2.714351 4.231138 2.691038 2.093365 4.484739 14 H 3.248535 5.119241 3.694764 2.002213 4.511267 15 C 4.366518 2.691025 5.224007 3.768358 1.454882 16 H 5.208120 3.686229 6.155058 4.476306 2.007517 17 H 3.929245 2.999278 4.705970 3.114438 2.067902 18 H 4.866325 2.419885 5.563713 4.469745 2.109923 19 C 2.625388 4.241807 3.703888 2.884417 3.356599 20 H 3.113362 5.218585 4.123812 3.160781 4.170408 21 C 3.368753 3.728464 4.457285 3.607704 2.668892 22 H 4.400990 4.294421 5.507173 4.499245 2.920541 11 12 13 14 15 11 C 0.000000 12 H 1.094943 0.000000 13 H 1.094680 1.800042 0.000000 14 H 1.094398 1.816074 1.818394 0.000000 15 C 4.444751 5.501108 4.305213 4.355738 0.000000 16 H 5.149211 6.205886 5.134623 4.863496 1.094391 17 H 3.522057 4.607884 3.358038 3.365560 1.095037 18 H 5.056401 6.103134 4.700122 5.094037 1.095743 19 C 4.299817 4.619835 4.931311 4.642655 4.622031 20 H 4.424057 4.583771 5.235219 4.648484 5.324969 21 C 5.061561 5.582406 5.515994 5.348370 4.092925 22 H 5.927468 6.509328 6.384884 6.085927 4.306051 16 17 18 19 20 16 H 0.000000 17 H 1.813586 0.000000 18 H 1.816037 1.807643 0.000000 19 C 5.054279 4.629948 5.361185 0.000000 20 H 5.654777 5.213099 6.166067 1.064140 0.000000 21 C 4.439118 4.415265 4.732336 1.342637 2.242474 22 H 4.419410 4.811980 4.944608 2.244063 2.904624 21 22 21 C 0.000000 22 H 1.064260 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1650592 0.8445145 0.6746635 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6957573578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000482 -0.000047 -0.000139 Rot= 1.000000 -0.000003 0.000001 0.000041 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201755092034 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=7.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=3.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.36D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.41D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.91D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.39D-08 NDo= 69 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 0.000518731 0.001448295 -0.000059810 2 6 0.001127066 -0.000719412 -0.000469200 3 1 0.000002566 0.000094297 0.000038267 4 1 0.000011731 -0.000049247 -0.000100803 5 6 0.001275745 -0.000694243 0.000420583 6 6 0.000033947 0.000946255 -0.000102021 7 8 0.000013666 -0.000877861 0.000685911 8 8 -0.000754163 -0.000198051 0.000544990 9 8 -0.001107047 0.001076748 -0.000030574 10 8 0.001518079 -0.000439313 0.000346030 11 6 -0.001346078 0.000214724 -0.000105138 12 1 -0.000089426 -0.000022839 -0.000021310 13 1 -0.000130592 0.000027009 -0.000004351 14 1 -0.000145341 0.000018122 -0.000004339 15 6 -0.001847444 -0.000415045 -0.000113385 16 1 -0.000212731 0.000092608 0.000006500 17 1 -0.000228340 -0.000208542 -0.000035362 18 1 -0.000206500 0.000018317 -0.000014749 19 6 0.000386568 0.001581350 -0.000007479 20 1 -0.000013814 0.000303819 0.000072018 21 6 0.001054868 -0.001814387 -0.000931117 22 1 0.000138509 -0.000382605 -0.000114662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847444 RMS 0.000658877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.007754947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17671 NET REACTION COORDINATE UP TO THIS POINT = 5.83444 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358832 1.532394 0.152368 2 6 0 -1.151246 1.134369 0.417109 3 1 0 0.638609 2.429910 0.758813 4 1 0 -1.626945 1.720502 1.229866 5 6 0 -1.378130 -0.334585 0.651551 6 6 0 1.476348 0.537813 0.329373 7 8 0 -1.278039 -0.929957 1.696833 8 8 0 2.297555 0.553977 1.216620 9 8 0 1.540585 -0.388846 -0.684174 10 8 0 -1.724409 -0.958286 -0.523112 11 6 0 2.664890 -1.315014 -0.620223 12 1 0 3.604820 -0.754327 -0.587582 13 1 0 2.563342 -1.948094 0.267055 14 1 0 2.555705 -1.881655 -1.550118 15 6 0 -1.644931 -2.410645 -0.523676 16 1 0 -2.241476 -2.689235 -1.397948 17 1 0 -0.591499 -2.683613 -0.645340 18 1 0 -2.056845 -2.824221 0.403628 19 6 0 -0.114454 1.903029 -1.250784 20 1 0 0.466147 2.248503 -2.072891 21 6 0 -1.407427 1.642474 -1.000148 22 1 0 -2.332929 1.701836 -1.522282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583934 0.000000 3 H 1.118743 2.235793 0.000000 4 H 2.267090 1.109240 2.420307 0.000000 5 C 2.598428 1.504748 3.423620 2.149358 0.000000 6 C 1.506441 2.695891 2.113352 3.440940 3.002153 7 O 3.335850 2.432121 3.980218 2.713803 1.207105 8 O 2.418384 3.587520 2.545744 4.094222 3.823546 9 O 2.405724 3.283134 3.292592 4.259829 3.210297 10 O 3.316573 2.364686 4.325166 3.202864 1.374317 11 C 3.744668 4.651713 4.475713 5.572883 4.350248 12 H 4.038943 5.215050 4.555277 6.066239 5.151837 13 H 4.121506 4.829312 4.807633 5.651911 4.276265 14 H 4.402322 5.167966 5.253190 6.180485 4.766112 15 C 4.474333 3.700801 5.503663 4.487940 2.400493 16 H 5.194924 4.370696 6.257169 5.169994 3.238857 17 H 4.394791 4.002388 5.443614 4.897426 2.796185 18 H 4.987857 4.060877 5.915870 4.639180 2.592375 19 C 1.526501 2.108944 2.209794 2.911111 3.197291 20 H 2.340108 3.171334 2.842745 3.945634 4.182856 21 C 2.111890 1.527226 2.810741 2.242151 2.576380 22 H 3.174703 2.340861 3.816219 2.841317 3.127971 6 7 8 9 10 6 C 0.000000 7 O 3.407484 0.000000 8 O 1.209069 3.900966 0.000000 9 O 1.374810 3.729161 2.252762 0.000000 10 O 3.634542 2.264555 4.635710 3.318191 0.000000 11 C 2.397360 4.589521 2.646139 1.458059 4.404842 12 H 2.653456 5.393673 2.583746 2.098564 5.333521 13 H 2.713885 4.223395 2.689363 2.093352 4.470894 14 H 3.248280 5.113317 3.695102 2.002199 4.497414 15 C 4.377611 2.694013 5.230756 3.776367 1.454532 16 H 5.217250 3.687946 6.160941 4.483888 2.007207 17 H 3.950145 3.005399 4.721813 3.132610 2.067651 18 H 4.877729 2.422221 5.570815 4.478378 2.109757 19 C 2.625141 4.250669 3.704836 2.883209 3.362824 20 H 3.117345 5.230260 4.128723 3.168369 4.181369 21 C 3.362151 3.729324 4.452614 3.594006 2.663080 22 H 4.392513 4.289736 5.500958 4.480791 2.906008 11 12 13 14 15 11 C 0.000000 12 H 1.094945 0.000000 13 H 1.094698 1.800045 0.000000 14 H 1.094398 1.816036 1.818403 0.000000 15 C 4.447953 5.505212 4.306828 4.356461 0.000000 16 H 5.154199 6.211259 5.138852 4.867061 1.094454 17 H 3.532388 4.618936 3.365482 3.371446 1.095004 18 H 5.061695 6.109125 4.704506 5.097173 1.095724 19 C 4.298623 4.618916 4.930068 4.641463 4.634525 20 H 4.432084 4.590686 5.242614 4.658084 5.344565 21 C 5.047261 5.571130 5.501362 5.331826 4.087934 22 H 5.907054 6.493325 6.363739 6.061429 4.287546 16 17 18 19 20 16 H 0.000000 17 H 1.813526 0.000000 18 H 1.816036 1.807580 0.000000 19 C 5.063079 4.650959 5.371857 0.000000 20 H 5.671686 5.242355 6.183135 1.064101 0.000000 21 C 4.429175 4.416635 4.726912 1.342566 2.242393 22 H 4.393783 4.799351 4.926514 2.244063 2.904624 21 22 21 C 0.000000 22 H 1.064285 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1646288 0.8450704 0.6753188 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7365906396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000544 -0.000082 -0.000121 Rot= 1.000000 0.000002 0.000001 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202029705688 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.37D-05 Max=7.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.41D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.92D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.38D-08 NDo= 69 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 0.000370020 0.001202330 0.000074659 2 6 0.000856962 -0.000619622 -0.000445227 3 1 -0.000010412 0.000075911 0.000046369 4 1 -0.000006634 -0.000047407 -0.000094694 5 6 0.001096993 -0.000612711 0.000288457 6 6 0.000045730 0.000847999 -0.000011204 7 8 0.000183783 -0.000696138 0.000521588 8 8 -0.000552068 -0.000110847 0.000485671 9 8 -0.000868322 0.001159870 -0.000092302 10 8 0.001441907 -0.000500253 0.000222921 11 6 -0.001286515 0.000143374 -0.000122504 12 1 -0.000080022 -0.000039611 -0.000024293 13 1 -0.000132512 0.000024157 -0.000004984 14 1 -0.000147263 0.000011754 -0.000003916 15 6 -0.001768647 -0.000428243 -0.000015908 16 1 -0.000201251 0.000079141 0.000018587 17 1 -0.000226454 -0.000200673 -0.000022256 18 1 -0.000196011 0.000025987 -0.000003206 19 6 0.000382816 0.001282913 0.000069339 20 1 -0.000000588 0.000245802 0.000071600 21 6 0.000965116 -0.001525548 -0.000850324 22 1 0.000133374 -0.000318185 -0.000108372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768647 RMS 0.000581822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 73 Maximum DWI gradient std dev = 0.008427235 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17670 NET REACTION COORDINATE UP TO THIS POINT = 6.01115 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360646 1.538561 0.153125 2 6 0 -1.147059 1.131053 0.414694 3 1 0 0.637659 2.434684 0.762232 4 1 0 -1.628103 1.717723 1.224123 5 6 0 -1.372387 -0.337801 0.652788 6 6 0 1.476563 0.542355 0.329459 7 8 0 -1.276961 -0.932622 1.698756 8 8 0 2.295634 0.553673 1.218626 9 8 0 1.537329 -0.383817 -0.684667 10 8 0 -1.718542 -0.960346 -0.522394 11 6 0 2.657816 -1.314372 -0.620952 12 1 0 3.599934 -0.757322 -0.589282 13 1 0 2.554452 -1.946620 0.266732 14 1 0 2.545836 -1.881112 -1.550462 15 6 0 -1.654740 -2.413156 -0.523448 16 1 0 -2.255357 -2.684972 -1.397142 17 1 0 -0.604549 -2.697559 -0.646564 18 1 0 -2.069938 -2.822744 0.404145 19 6 0 -0.111805 1.909637 -1.250267 20 1 0 0.467674 2.263933 -2.069362 21 6 0 -1.402637 1.634495 -1.004586 22 1 0 -2.326677 1.682476 -1.530499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583558 0.000000 3 H 1.118385 2.237288 0.000000 4 H 2.265890 1.109396 2.420961 0.000000 5 C 2.602652 1.504989 3.426213 2.148718 0.000000 6 C 1.506251 2.690209 2.114702 3.438149 2.999289 7 O 3.343274 2.434018 3.985172 2.715309 1.207049 8 O 2.418569 3.582152 2.548604 4.092769 3.816972 9 O 2.404582 3.272516 3.293459 4.252047 3.202710 10 O 3.320223 2.361922 4.327606 3.198523 1.374205 11 C 3.743716 4.640015 4.477684 5.564800 4.338046 12 H 4.039212 5.206522 4.559667 6.061902 5.142248 13 H 4.119731 4.816134 4.807853 5.642497 4.261151 14 H 4.401298 5.154847 5.255073 6.170227 4.752746 15 C 4.487271 3.701252 5.514492 4.485407 2.402156 16 H 5.204328 4.367278 6.264448 5.162189 3.238991 17 H 4.417670 4.009844 5.465135 4.903248 2.801134 18 H 4.999173 4.060090 5.924514 4.635021 2.592942 19 C 1.526570 2.109512 2.210775 2.908367 3.203383 20 H 2.340313 3.171958 2.841826 3.941785 4.191055 21 C 2.111554 1.527458 2.815093 2.241630 2.576384 22 H 3.174430 2.340800 3.822266 2.842040 3.123929 6 7 8 9 10 6 C 0.000000 7 O 3.410635 0.000000 8 O 1.208976 3.899107 0.000000 9 O 1.374750 3.728554 2.253095 0.000000 10 O 3.632142 2.264789 4.630012 3.310500 0.000000 11 C 2.397097 4.583585 2.646661 1.457904 4.391760 12 H 2.653667 5.389801 2.586201 2.098319 5.322770 13 H 2.713075 4.214097 2.687853 2.093336 4.455776 14 H 3.248175 5.105960 3.695758 2.002144 4.482148 15 C 4.389483 2.696829 5.238545 3.785963 1.454211 16 H 5.227238 3.689522 6.167867 4.493039 2.006911 17 H 3.972491 3.011257 4.739251 3.153172 2.067440 18 H 4.889493 2.424333 5.578691 4.488458 2.109617 19 C 2.624483 4.258258 3.705380 2.880881 3.368709 20 H 3.120261 5.240270 4.132468 3.173660 4.191494 21 C 3.355926 3.730140 4.448377 3.580409 2.658102 22 H 4.384514 4.285876 5.495239 4.462684 2.893201 11 12 13 14 15 11 C 0.000000 12 H 1.094940 0.000000 13 H 1.094717 1.800062 0.000000 14 H 1.094405 1.816010 1.818394 0.000000 15 C 4.451402 5.509784 4.308056 4.356910 0.000000 16 H 5.159485 6.217146 5.142752 4.870436 1.094516 17 H 3.543570 4.630926 3.373026 3.377653 1.094964 18 H 5.067314 6.115580 4.708658 5.100248 1.095710 19 C 4.296635 4.618071 4.927569 4.639284 4.647091 20 H 4.438342 4.596702 5.247927 4.665770 5.363735 21 C 5.032919 5.560484 5.486273 5.314877 4.083936 22 H 5.886727 6.477903 6.342382 6.036634 4.270815 16 17 18 19 20 16 H 0.000000 17 H 1.813475 0.000000 18 H 1.816039 1.807492 0.000000 19 C 5.072161 4.672634 5.382081 0.000000 20 H 5.688447 5.271661 6.199354 1.064067 0.000000 21 C 4.420298 4.419482 4.721949 1.342501 2.242321 22 H 4.370066 4.788714 4.909764 2.244057 2.904628 21 22 21 C 0.000000 22 H 1.064302 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1643427 0.8455466 0.6759308 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7763581457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000598 -0.000114 -0.000097 Rot= 1.000000 0.000008 0.000000 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202274022091 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.41D-05 Max=7.30D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=4.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.42D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.92D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.37D-08 NDo= 69 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 0.000255057 0.000997463 0.000173842 2 6 0.000644096 -0.000535624 -0.000422103 3 1 -0.000019986 0.000060708 0.000051458 4 1 -0.000019429 -0.000045872 -0.000088446 5 6 0.000941010 -0.000542159 0.000172185 6 6 0.000056078 0.000761110 0.000059762 7 8 0.000315005 -0.000560884 0.000370305 8 8 -0.000386650 -0.000039001 0.000438299 9 8 -0.000671731 0.001202911 -0.000131646 10 8 0.001330247 -0.000551101 0.000121294 11 6 -0.001218945 0.000092493 -0.000135400 12 1 -0.000072561 -0.000051459 -0.000026116 13 1 -0.000131409 0.000021966 -0.000005994 14 1 -0.000146110 0.000007979 -0.000003578 15 6 -0.001681111 -0.000433993 0.000078640 16 1 -0.000188643 0.000065664 0.000029161 17 1 -0.000222453 -0.000189976 -0.000009091 18 1 -0.000184068 0.000032433 0.000007157 19 6 0.000382434 0.001042445 0.000124920 20 1 0.000010786 0.000198741 0.000069444 21 6 0.000882243 -0.001271379 -0.000772348 22 1 0.000126142 -0.000262465 -0.000101744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681111 RMS 0.000519351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.009036125 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17671 NET REACTION COORDINATE UP TO THIS POINT = 6.18786 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362043 1.544260 0.154478 2 6 0 -1.143571 1.127840 0.412135 3 1 0 0.636013 2.438995 0.766351 4 1 0 -1.630196 1.714759 1.218237 5 6 0 -1.366901 -0.340985 0.653510 6 6 0 1.476876 0.546898 0.329952 7 8 0 -1.275232 -0.935036 1.700208 8 8 0 2.294183 0.553634 1.220651 9 8 0 1.534524 -0.378101 -0.685350 10 8 0 -1.712604 -0.962823 -0.522019 11 6 0 2.650394 -1.313925 -0.621828 12 1 0 3.595138 -0.761298 -0.591266 13 1 0 2.544752 -1.945175 0.266322 14 1 0 2.535054 -1.880766 -1.550880 15 6 0 -1.665100 -2.415978 -0.522630 16 1 0 -2.269871 -2.681259 -1.395538 17 1 0 -0.618417 -2.712328 -0.647018 18 1 0 -2.083675 -2.820768 0.405541 19 6 0 -0.108911 1.915657 -1.249403 20 1 0 0.469950 2.277905 -2.065414 21 6 0 -1.397757 1.627106 -1.009073 22 1 0 -2.319998 1.664720 -1.538997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583246 0.000000 3 H 1.118033 2.238642 0.000000 4 H 2.264878 1.109540 2.421658 0.000000 5 C 2.606230 1.505187 3.428220 2.148099 0.000000 6 C 1.506112 2.685329 2.116016 3.436110 2.996681 7 O 3.349158 2.435554 3.988613 2.716563 1.207011 8 O 2.418931 3.577927 2.551568 4.092550 3.811237 9 O 2.403225 3.262596 3.294053 4.244899 3.195652 10 O 3.323744 2.359516 4.329927 3.194485 1.374067 11 C 3.742783 4.628766 4.479864 5.557178 4.325710 12 H 4.040375 5.199137 4.565240 6.058818 5.133027 13 H 4.117388 4.802959 4.807729 5.633068 4.245512 14 H 4.400116 5.141734 5.257019 6.159962 4.738725 15 C 4.500141 3.701949 5.525156 4.482725 2.403710 16 H 5.213879 4.364112 6.271756 5.154220 3.238956 17 H 4.440972 4.018020 5.487015 4.909377 2.806220 18 H 5.009794 4.058983 5.932284 4.630024 2.593178 19 C 1.526635 2.109950 2.211799 2.905842 3.208747 20 H 2.340470 3.172436 2.841200 3.938289 4.198233 21 C 2.111306 1.527649 2.819134 2.241121 2.576533 22 H 3.174227 2.340756 3.827811 2.842653 3.120631 6 7 8 9 10 6 C 0.000000 7 O 3.412892 0.000000 8 O 1.208876 3.897029 0.000000 9 O 1.374694 3.727706 2.253453 0.000000 10 O 3.630137 2.265029 4.625028 3.303395 0.000000 11 C 2.397018 4.576674 2.647526 1.457727 4.378241 12 H 2.654628 5.385307 2.589320 2.098051 5.312017 13 H 2.711980 4.203413 2.686555 2.093313 4.439772 14 H 3.248203 5.097279 3.696716 2.002051 4.465845 15 C 4.401993 2.699294 5.247241 3.796974 1.453931 16 H 5.237979 3.690832 6.175724 4.503590 2.006640 17 H 3.995908 3.016561 4.757934 3.175727 2.067278 18 H 4.901471 2.426051 5.587185 4.499781 2.109507 19 C 2.623467 4.264617 3.705554 2.877562 3.374399 20 H 3.122189 5.248672 4.135113 3.176833 4.200944 21 C 3.350127 3.730923 4.444596 3.567062 2.654070 22 H 4.377071 4.282840 5.490067 4.445129 2.882214 11 12 13 14 15 11 C 0.000000 12 H 1.094930 0.000000 13 H 1.094736 1.800093 0.000000 14 H 1.094418 1.815997 1.818369 0.000000 15 C 4.455093 5.514778 4.308938 4.357183 0.000000 16 H 5.165001 6.223458 5.146279 4.873625 1.094573 17 H 3.555459 4.643670 3.380584 3.384204 1.094916 18 H 5.073212 6.122414 4.712577 5.103317 1.095701 19 C 4.293928 4.617273 4.923959 4.636191 4.659720 20 H 4.442919 4.601811 5.251305 4.671611 5.382486 21 C 5.018681 5.550499 5.470942 5.297710 4.081008 22 H 5.866714 6.463172 6.321101 6.011834 4.256053 16 17 18 19 20 16 H 0.000000 17 H 1.813435 0.000000 18 H 1.816044 1.807380 0.000000 19 C 5.081609 4.694754 5.391870 0.000000 20 H 5.705144 5.300832 6.214748 1.064038 0.000000 21 C 4.412703 4.423703 4.717542 1.342440 2.242259 22 H 4.348635 4.780121 4.894556 2.244046 2.904638 21 22 21 C 0.000000 22 H 1.064313 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1642056 0.8459311 0.6764783 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8137483435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000640 -0.000140 -0.000070 Rot= 1.000000 0.000015 -0.000002 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202493554591 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.44D-05 Max=7.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.42D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.92D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.34D-08 NDo= 69 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 0.000170302 0.000830935 0.000240960 2 6 0.000482727 -0.000467020 -0.000401255 3 1 -0.000026541 0.000048358 0.000054051 4 1 -0.000027496 -0.000044508 -0.000082339 5 6 0.000807750 -0.000482692 0.000073833 6 6 0.000065085 0.000684920 0.000111984 7 8 0.000411219 -0.000463423 0.000236516 8 8 -0.000256092 0.000017173 0.000400220 9 8 -0.000514613 0.001208744 -0.000150351 10 8 0.001192055 -0.000590048 0.000041904 11 6 -0.001143962 0.000059579 -0.000143736 12 1 -0.000066625 -0.000058722 -0.000026862 13 1 -0.000127542 0.000020242 -0.000007229 14 1 -0.000142117 0.000006405 -0.000003373 15 6 -0.001588090 -0.000433114 0.000164635 16 1 -0.000175524 0.000052706 0.000037634 17 1 -0.000216118 -0.000177311 0.000003377 18 1 -0.000171288 0.000037344 0.000015802 19 6 0.000381682 0.000857238 0.000162646 20 1 0.000019678 0.000162110 0.000066435 21 6 0.000807694 -0.001053301 -0.000699821 22 1 0.000117814 -0.000215614 -0.000095031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588090 RMS 0.000468485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 73 Maximum DWI gradient std dev = 0.009603298 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17674 NET REACTION COORDINATE UP TO THIS POINT = 6.36460 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363088 1.549511 0.156332 2 6 0 -1.140688 1.124725 0.409440 3 1 0 0.633778 2.442862 0.771058 4 1 0 -1.633038 1.711612 1.212268 5 6 0 -1.361697 -0.344134 0.653708 6 6 0 1.477291 0.551417 0.330810 7 8 0 -1.272905 -0.937264 1.701152 8 8 0 2.293168 0.553846 1.222697 9 8 0 1.532141 -0.371843 -0.686156 10 8 0 -1.706818 -0.965704 -0.521959 11 6 0 2.642751 -1.313615 -0.622834 12 1 0 3.590451 -0.766041 -0.593472 13 1 0 2.534471 -1.943764 0.265803 14 1 0 2.523598 -1.880510 -1.551394 15 6 0 -1.675883 -2.419073 -0.521184 16 1 0 -2.284787 -2.678209 -1.393128 17 1 0 -0.632913 -2.727632 -0.646597 18 1 0 -2.097865 -2.818336 0.407836 19 6 0 -0.105789 1.921186 -1.248238 20 1 0 0.472906 2.290609 -2.061115 21 6 0 -1.392813 1.620353 -1.013569 22 1 0 -2.312989 1.648608 -1.547663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582988 0.000000 3 H 1.117692 2.239862 0.000000 4 H 2.264023 1.109674 2.422364 0.000000 5 C 2.609245 1.505343 3.429728 2.147488 0.000000 6 C 1.506015 2.681171 2.117285 3.434700 2.994349 7 O 3.353654 2.436760 3.990710 2.717581 1.206991 8 O 2.419440 3.574724 2.554590 4.093363 3.806330 9 O 2.401681 3.253316 3.294403 4.238297 3.189091 10 O 3.327296 2.357520 4.332275 3.190769 1.373918 11 C 3.741852 4.617954 4.482190 5.549952 4.313358 12 H 4.042259 5.192736 4.571752 6.056757 5.124182 13 H 4.114592 4.789891 4.807329 5.623674 4.229588 14 H 4.398769 5.128674 5.258968 6.149698 4.724240 15 C 4.512881 3.702837 5.535597 4.479871 2.405090 16 H 5.223571 4.361253 6.279100 5.146202 3.238756 17 H 4.464378 4.026625 5.508926 4.915539 2.811225 18 H 5.019725 4.057576 5.939192 4.624241 2.593082 19 C 1.526698 2.110276 2.212841 2.903533 3.213468 20 H 2.340589 3.172793 2.840822 3.935134 4.204510 21 C 2.111132 1.527799 2.822851 2.240622 2.576818 22 H 3.174084 2.340725 3.832850 2.843153 3.118014 6 7 8 9 10 6 C 0.000000 7 O 3.414320 0.000000 8 O 1.208769 3.894766 0.000000 9 O 1.374641 3.726556 2.253837 0.000000 10 O 3.628694 2.265240 4.620903 3.297042 0.000000 11 C 2.397098 4.568906 2.648698 1.457532 4.364627 12 H 2.656208 5.380227 2.592974 2.097766 5.301513 13 H 2.710680 4.191585 2.685504 2.093282 4.423314 14 H 3.248341 5.087455 3.697941 2.001924 4.448935 15 C 4.414998 2.701282 5.256685 3.809171 1.453698 16 H 5.249350 3.691797 6.184366 4.515315 2.006404 17 H 4.020006 3.021082 4.777479 3.199807 2.067171 18 H 4.913543 2.427274 5.596139 4.512105 2.109427 19 C 2.622175 4.269871 3.705420 2.873453 3.380075 20 H 3.123281 5.255632 4.136801 3.178229 4.209961 21 C 3.344769 3.731688 4.441259 3.554068 2.651032 22 H 4.370207 4.280574 5.485442 4.428255 2.873002 11 12 13 14 15 11 C 0.000000 12 H 1.094914 0.000000 13 H 1.094754 1.800133 0.000000 14 H 1.094436 1.815993 1.818329 0.000000 15 C 4.459032 5.520147 4.309565 4.357410 0.000000 16 H 5.170696 6.230109 5.149438 4.876672 1.094624 17 H 3.567910 4.656981 3.388104 3.391141 1.094863 18 H 5.079360 6.129557 4.716311 5.106468 1.095700 19 C 4.290634 4.616503 4.919465 4.632329 4.672435 20 H 4.446044 4.606101 5.253048 4.675830 5.400906 21 C 5.004660 5.541145 5.455574 5.280490 4.079159 22 H 5.847173 6.449156 6.300133 5.987258 4.243300 16 17 18 19 20 16 H 0.000000 17 H 1.813405 0.000000 18 H 1.816053 1.807246 0.000000 19 C 5.091508 4.717133 5.401297 0.000000 20 H 5.721908 5.329769 6.229438 1.064016 0.000000 21 C 4.406509 4.429119 4.713751 1.342386 2.242210 22 H 4.329669 4.773475 4.880968 2.244033 2.904653 21 22 21 C 0.000000 22 H 1.064320 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1642145 0.8462152 0.6769431 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8474692256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000670 -0.000159 -0.000041 Rot= 1.000000 0.000021 -0.000004 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202692571639 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.47D-05 Max=7.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=4.13D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.43D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.93D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.29D-08 NDo= 69 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 0.000110363 0.000697564 0.000281562 2 6 0.000364299 -0.000412105 -0.000383174 3 1 -0.000030614 0.000038383 0.000054758 4 1 -0.000031884 -0.000043203 -0.000076590 5 6 0.000695479 -0.000433372 -0.000006166 6 6 0.000072384 0.000617921 0.000147655 7 8 0.000478536 -0.000394250 0.000122753 8 8 -0.000156639 0.000059338 0.000368560 9 8 -0.000392254 0.001182872 -0.000152329 10 8 0.001037077 -0.000616272 -0.000016412 11 6 -0.001062803 0.000041148 -0.000147682 12 1 -0.000061680 -0.000061982 -0.000026660 13 1 -0.000121384 0.000018785 -0.000008495 14 1 -0.000135681 0.000006458 -0.000003327 15 6 -0.001492681 -0.000426537 0.000237845 16 1 -0.000162368 0.000040723 0.000043765 17 1 -0.000207572 -0.000163498 0.000014528 18 1 -0.000158267 0.000040600 0.000022443 19 6 0.000378157 0.000719951 0.000186539 20 1 0.000025915 0.000134565 0.000063284 21 6 0.000742277 -0.000869980 -0.000634425 22 1 0.000109340 -0.000177108 -0.000088431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492681 RMS 0.000426160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.010150381 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17676 NET REACTION COORDINATE UP TO THIS POINT = 6.54136 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363854 1.554361 0.158585 2 6 0 -1.138296 1.121685 0.406607 3 1 0 0.631064 2.446318 0.776254 4 1 0 -1.636444 1.708282 1.206245 5 6 0 -1.356774 -0.347252 0.653399 6 6 0 1.477805 0.555891 0.331980 7 8 0 -1.270038 -0.939367 1.701588 8 8 0 2.292537 0.554283 1.224764 9 8 0 1.530128 -0.365199 -0.687016 10 8 0 -1.701382 -0.968961 -0.522169 11 6 0 2.635009 -1.313380 -0.623948 12 1 0 3.585886 -0.771314 -0.595830 13 1 0 2.523847 -1.942394 0.265158 14 1 0 2.511717 -1.880237 -1.552017 15 6 0 -1.686983 -2.422402 -0.519115 16 1 0 -2.299906 -2.675881 -1.389959 17 1 0 -0.647863 -2.743209 -0.645253 18 1 0 -2.112348 -2.815522 0.410987 19 6 0 -0.102465 1.926350 -1.246821 20 1 0 0.476447 2.302322 -2.056512 21 6 0 -1.387813 1.614231 -1.018052 22 1 0 -2.305721 1.634060 -1.556420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582775 0.000000 3 H 1.117364 2.240965 0.000000 4 H 2.263289 1.109805 2.423052 0.000000 5 C 2.611806 1.505461 3.430834 2.146875 0.000000 6 C 1.505953 2.677625 2.118504 3.433786 2.992293 7 O 3.356954 2.437676 3.991652 2.718393 1.206989 8 O 2.420064 3.572385 2.557625 4.094990 3.802196 9 O 2.399989 3.244584 3.294557 4.232132 3.182961 10 O 3.331033 2.355949 4.334782 3.187360 1.373768 11 C 3.740914 4.607539 4.484605 5.543045 4.301087 12 H 4.044674 5.187120 4.578945 6.055460 5.115691 13 H 4.111474 4.777015 4.806728 5.614365 4.213601 14 H 4.397264 5.115695 5.260872 6.139439 4.709472 15 C 4.525467 3.703859 5.545787 4.476826 2.406258 16 H 5.233407 4.358726 6.286491 5.138223 3.238414 17 H 4.487631 4.035386 5.530599 4.921494 2.815966 18 H 5.029031 4.055908 5.945307 4.617761 2.592684 19 C 1.526759 2.110511 2.213879 2.901409 3.217669 20 H 2.340679 3.173051 2.840634 3.932273 4.210055 21 C 2.111018 1.527912 2.826264 2.240125 2.577232 22 H 3.173992 2.340702 3.837425 2.843546 3.115991 6 7 8 9 10 6 C 0.000000 7 O 3.415006 0.000000 8 O 1.208658 3.892338 0.000000 9 O 1.374591 3.725054 2.254244 0.000000 10 O 3.627944 2.265398 4.617731 3.291559 0.000000 11 C 2.397310 4.560416 2.650129 1.457321 4.351238 12 H 2.658253 5.374604 2.597021 2.097471 5.291474 13 H 2.709262 4.178870 2.684724 2.093240 4.406815 14 H 3.248559 5.076697 3.699383 2.001769 4.431841 15 C 4.428372 2.702731 5.266721 3.822313 1.453516 16 H 5.261228 3.692393 6.193647 4.527973 2.006206 17 H 4.044442 3.024667 4.797538 3.224953 2.067125 18 H 4.925634 2.427981 5.605428 4.525188 2.109374 19 C 2.620691 4.274187 3.705041 2.868788 3.385924 20 H 3.123721 5.261375 4.137704 3.178275 4.218820 21 C 3.339826 3.732448 4.438320 3.541484 2.648982 22 H 4.363894 4.278993 5.481321 4.412102 2.865418 11 12 13 14 15 11 C 0.000000 12 H 1.094894 0.000000 13 H 1.094771 1.800182 0.000000 14 H 1.094459 1.815996 1.818278 0.000000 15 C 4.463243 5.525860 4.310056 4.357742 0.000000 16 H 5.176540 6.237031 5.152281 4.879654 1.094667 17 H 3.580798 4.670701 3.395570 3.398513 1.094805 18 H 5.085757 6.136965 4.719949 5.109806 1.095704 19 C 4.286909 4.615746 4.914344 4.627872 4.685286 20 H 4.448026 4.609712 5.253533 4.678743 5.419136 21 C 4.990924 5.532339 5.440339 5.263341 4.078339 22 H 5.828184 6.435805 6.279642 5.963054 4.232461 16 17 18 19 20 16 H 0.000000 17 H 1.813385 0.000000 18 H 1.816063 1.807094 0.000000 19 C 5.101937 4.739634 5.410481 0.000000 20 H 5.738896 5.358461 6.243615 1.063999 0.000000 21 C 4.401736 4.435514 4.710606 1.342339 2.242172 22 H 4.313158 4.768565 4.868970 2.244019 2.904673 21 22 21 C 0.000000 22 H 1.064325 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1643619 0.8463924 0.6773115 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8764262077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000688 -0.000170 -0.000012 Rot= 1.000000 0.000026 -0.000006 0.000085 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202874174615 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.49D-05 Max=6.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=4.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.43D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.43D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.93D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.23D-08 NDo= 69 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 0.000069231 0.000591095 0.000301996 2 6 0.000279209 -0.000368379 -0.000367669 3 1 -0.000032794 0.000030265 0.000054158 4 1 -0.000033634 -0.000041875 -0.000071348 5 6 0.000601338 -0.000392588 -0.000068720 6 6 0.000077496 0.000558337 0.000169603 7 8 0.000523845 -0.000344787 0.000029469 8 8 -0.000083156 0.000090032 0.000340765 9 8 -0.000298882 0.001132151 -0.000142228 10 8 0.000874322 -0.000629864 -0.000056126 11 6 -0.000977138 0.000033522 -0.000147581 12 1 -0.000057245 -0.000061961 -0.000025669 13 1 -0.000113501 0.000017449 -0.000009620 14 1 -0.000127288 0.000007543 -0.000003427 15 6 -0.001397381 -0.000415139 0.000295886 16 1 -0.000149490 0.000030045 0.000047618 17 1 -0.000197222 -0.000149200 0.000023966 18 1 -0.000145494 0.000042268 0.000027042 19 6 0.000370867 0.000620829 0.000200437 20 1 0.000029728 0.000114311 0.000060390 21 6 0.000685815 -0.000718113 -0.000576840 22 1 0.000101375 -0.000145940 -0.000082101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397381 RMS 0.000389860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.010682876 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17679 NET REACTION COORDINATE UP TO THIS POINT = 6.71815 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364407 1.558861 0.161145 2 6 0 -1.136284 1.118693 0.403631 3 1 0 0.627971 2.449397 0.781856 4 1 0 -1.640258 1.704775 1.200171 5 6 0 -1.352117 -0.350350 0.652621 6 6 0 1.478410 0.560308 0.333403 7 8 0 -1.266680 -0.941394 1.701537 8 8 0 2.292231 0.554922 1.226847 9 8 0 1.528427 -0.358317 -0.687868 10 8 0 -1.696461 -0.972559 -0.522595 11 6 0 2.627283 -1.313158 -0.625145 12 1 0 3.581449 -0.776888 -0.598268 13 1 0 2.513094 -1.941065 0.264379 14 1 0 2.499650 -1.879852 -1.552759 15 6 0 -1.698318 -2.425927 -0.516457 16 1 0 -2.315074 -2.674284 -1.386114 17 1 0 -0.663124 -2.758838 -0.642986 18 1 0 -2.127013 -2.812407 0.414909 19 6 0 -0.098962 1.931286 -1.245188 20 1 0 0.480471 2.313347 -2.051633 21 6 0 -1.382753 1.608698 -1.022521 22 1 0 -2.298236 1.620919 -1.565234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582599 0.000000 3 H 1.117050 2.241969 0.000000 4 H 2.262641 1.109936 2.423698 0.000000 5 C 2.614018 1.505546 3.431622 2.146247 0.000000 6 C 1.505916 2.674575 2.119673 3.433246 2.990498 7 O 3.359245 2.438344 3.991614 2.719032 1.207003 8 O 2.420769 3.570748 2.560627 4.097236 3.798753 9 O 2.398194 3.236296 3.294565 4.226298 3.177185 10 O 3.335080 2.354788 4.337551 3.184210 1.373626 11 C 3.739967 4.597469 4.487061 5.536389 4.288975 12 H 4.047443 5.182088 4.586577 6.054689 5.107517 13 H 4.108162 4.764396 4.805998 5.605192 4.197732 14 H 4.395620 5.102818 5.262699 6.129193 4.694591 15 C 4.537898 3.704967 5.555720 4.473576 2.407201 16 H 5.243390 4.356536 6.293942 5.130341 3.237961 17 H 4.510540 4.044074 5.551830 4.927054 2.820306 18 H 5.037813 4.054037 5.950728 4.610694 2.592045 19 C 1.526821 2.110675 2.214899 2.899427 3.221481 20 H 2.340749 3.173235 2.840585 3.929641 4.215051 21 C 2.110951 1.527992 2.829410 2.239620 2.577772 22 H 3.173941 2.340682 3.841600 2.843840 3.114470 6 7 8 9 10 6 C 0.000000 7 O 3.415028 0.000000 8 O 1.208543 3.889749 0.000000 9 O 1.374542 3.723151 2.254669 0.000000 10 O 3.627977 2.265490 4.615562 3.287021 0.000000 11 C 2.397624 4.551330 2.651766 1.457100 4.338350 12 H 2.660616 5.368475 2.601316 2.097172 5.282078 13 H 2.707804 4.165508 2.684227 2.093188 4.390636 14 H 3.248833 5.065213 3.700994 2.001594 4.414948 15 C 4.442011 2.703636 5.277221 3.836180 1.453383 16 H 5.273504 3.692645 6.203434 4.541338 2.006045 17 H 4.068935 3.027238 4.817822 3.250756 2.067142 18 H 4.937705 2.428224 5.614969 4.538824 2.109344 19 C 2.619090 4.277738 3.704476 2.863788 3.392117 20 H 3.123688 5.266133 4.137990 3.177398 4.227785 21 C 3.335251 3.733220 4.435719 3.529321 2.647872 22 H 4.358070 4.278007 5.477632 4.396646 2.859258 11 12 13 14 15 11 C 0.000000 12 H 1.094870 0.000000 13 H 1.094788 1.800237 0.000000 14 H 1.094485 1.816004 1.818218 0.000000 15 C 4.467761 5.531904 4.310544 4.358332 0.000000 16 H 5.182531 6.244181 5.154895 4.882669 1.094702 17 H 3.594035 4.684712 3.403002 3.406382 1.094745 18 H 5.092425 6.144624 4.723610 5.113452 1.095714 19 C 4.282906 4.614991 4.908842 4.623003 4.698329 20 H 4.449181 4.612796 5.253141 4.680692 5.437335 21 C 4.977503 5.523976 5.425361 5.246349 4.078466 22 H 5.809760 6.423021 6.259721 5.939298 4.223364 16 17 18 19 20 16 H 0.000000 17 H 1.813375 0.000000 18 H 1.816076 1.806927 0.000000 19 C 5.112953 4.762163 5.419552 0.000000 20 H 5.756253 5.386944 6.257489 1.063986 0.000000 21 C 4.398335 4.442667 4.708110 1.342297 2.242143 22 H 4.298969 4.765124 4.858463 2.244006 2.904695 21 22 21 C 0.000000 22 H 1.064329 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1646392 0.8464584 0.6775749 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8997993395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000696 -0.000176 0.000015 Rot= 1.000000 0.000030 -0.000007 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203040560876 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.51D-05 Max=6.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=4.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.44D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.17D-08 NDo= 69 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 0.000041347 0.000505419 0.000308185 2 6 0.000218442 -0.000333210 -0.000354175 3 1 -0.000033621 0.000023544 0.000052703 4 1 -0.000033649 -0.000040470 -0.000066685 5 6 0.000522128 -0.000358498 -0.000115663 6 6 0.000080159 0.000504569 0.000180902 7 8 0.000553555 -0.000308342 -0.000044519 8 8 -0.000030120 0.000111877 0.000314879 9 8 -0.000228714 0.001063526 -0.000124367 10 8 0.000711124 -0.000631528 -0.000080334 11 6 -0.000888766 0.000033406 -0.000143885 12 1 -0.000052978 -0.000059416 -0.000024051 13 1 -0.000104457 0.000016156 -0.000010485 14 1 -0.000117458 0.000009160 -0.000003636 15 6 -0.001303990 -0.000399644 0.000338158 16 1 -0.000137074 0.000020844 0.000049431 17 1 -0.000185600 -0.000134896 0.000031521 18 1 -0.000133305 0.000042544 0.000029740 19 6 0.000359866 0.000549786 0.000207426 20 1 0.000031568 0.000099524 0.000057902 21 6 0.000637308 -0.000593438 -0.000526894 22 1 0.000094235 -0.000120912 -0.000076155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303990 RMS 0.000357824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.011197339 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17680 NET REACTION COORDINATE UP TO THIS POINT = 6.89495 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364799 1.563063 0.163941 2 6 0 -1.134563 1.115723 0.400502 3 1 0 0.624580 2.452127 0.787809 4 1 0 -1.644366 1.701101 1.194031 5 6 0 -1.347704 -0.353442 0.651419 6 6 0 1.479092 0.564656 0.335027 7 8 0 -1.262859 -0.943385 1.701035 8 8 0 2.292197 0.555742 1.228938 9 8 0 1.526979 -0.351323 -0.688659 10 8 0 -1.692186 -0.976455 -0.523179 11 6 0 2.619671 -1.312899 -0.626401 12 1 0 3.577148 -0.782558 -0.600718 13 1 0 2.502397 -1.939777 0.263466 14 1 0 2.487612 -1.879279 -1.553620 15 6 0 -1.709833 -2.429610 -0.513267 16 1 0 -2.330180 -2.673394 -1.381699 17 1 0 -0.678585 -2.774344 -0.639830 18 1 0 -2.141790 -2.809077 0.419491 19 6 0 -0.095299 1.936112 -1.243368 20 1 0 0.484893 2.323961 -2.046486 21 6 0 -1.377620 1.603696 -1.026986 22 1 0 -2.290550 1.609000 -1.574101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582454 0.000000 3 H 1.116751 2.242892 0.000000 4 H 2.262053 1.110070 2.424288 0.000000 5 C 2.615969 1.505601 3.432160 2.145596 0.000000 6 C 1.505901 2.671919 2.120790 3.432985 2.988943 7 O 3.360686 2.438805 3.990728 2.719541 1.207032 8 O 2.421524 3.569673 2.563555 4.099950 3.795922 9 O 2.396343 3.228359 3.294482 4.220710 3.171689 10 O 3.339532 2.354005 4.340653 3.181258 1.373497 11 C 3.739017 4.587702 4.489521 5.529935 4.277084 12 H 4.050411 5.177464 4.594437 6.054246 5.099623 13 H 4.104768 4.752088 4.805200 5.596212 4.182134 14 H 4.393867 5.090067 5.264432 6.118982 4.679746 15 C 4.550181 3.706116 5.565397 4.470115 2.407925 16 H 5.253521 4.354670 6.301455 5.122590 3.237438 17 H 4.532967 4.052509 5.572467 4.932077 2.824147 18 H 5.046177 4.052027 5.955563 4.603156 2.591236 19 C 1.526884 2.110786 2.215892 2.897542 3.225026 20 H 2.340806 3.173362 2.840628 3.927167 4.219666 21 C 2.110919 1.528043 2.832335 2.239097 2.578435 22 H 3.173921 2.340660 3.845448 2.844045 3.113370 6 7 8 9 10 6 C 0.000000 7 O 3.414449 0.000000 8 O 1.208427 3.886989 0.000000 9 O 1.374497 3.720802 2.255106 0.000000 10 O 3.628849 2.265512 4.614418 3.283474 0.000000 11 C 2.398015 4.541755 2.653553 1.456874 4.326195 12 H 2.663164 5.361866 2.605722 2.096877 5.273471 13 H 2.706374 4.151693 2.684015 2.093124 4.375081 14 H 3.249141 5.053188 3.702721 2.001405 4.398592 15 C 4.455836 2.704032 5.288086 3.850584 1.453296 16 H 5.286082 3.692608 6.213623 4.555216 2.005915 17 H 4.093267 3.028768 4.838110 3.276877 2.067220 18 H 4.949747 2.428102 5.624718 4.552847 2.109330 19 C 2.617428 4.280678 3.703762 2.858644 3.398789 20 H 3.123330 5.270113 4.137795 3.175969 4.237084 21 C 3.330989 3.734018 4.433391 3.517564 2.647631 22 H 4.352657 4.277538 5.474299 4.381826 2.854304 11 12 13 14 15 11 C 0.000000 12 H 1.094844 0.000000 13 H 1.094803 1.800295 0.000000 14 H 1.094514 1.816014 1.818153 0.000000 15 C 4.472634 5.538286 4.311164 4.359329 0.000000 16 H 5.188685 6.251537 5.157379 4.885826 1.094730 17 H 3.607561 4.698937 3.410439 3.414814 1.094684 18 H 5.099407 6.152550 4.727420 5.117524 1.095728 19 C 4.278760 4.614221 4.903172 4.617888 4.711613 20 H 4.449794 4.615490 5.252206 4.681990 5.455641 21 C 4.964406 5.515944 5.410730 5.229577 4.079440 22 H 5.791882 6.410687 6.240418 5.916024 4.215800 16 17 18 19 20 16 H 0.000000 17 H 1.813374 0.000000 18 H 1.816091 1.806748 0.000000 19 C 5.124585 4.784650 5.428631 0.000000 20 H 5.774091 5.415263 6.271250 1.063977 0.000000 21 C 4.396213 4.450368 4.706253 1.342262 2.242123 22 H 4.286897 4.762877 4.849323 2.243995 2.904720 21 22 21 C 0.000000 22 H 1.064333 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1650399 0.8464098 0.6777288 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9170516256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000696 -0.000176 0.000039 Rot= 1.000000 0.000033 -0.000008 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203193317453 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.53D-05 Max=6.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=4.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.46D-07 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.44D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.94D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.10D-08 NDo= 69 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 0.000022218 0.000435306 0.000304943 2 6 0.000174542 -0.000304225 -0.000341996 3 1 -0.000033544 0.000017860 0.000050708 4 1 -0.000032617 -0.000038961 -0.000062606 5 6 0.000454855 -0.000329392 -0.000149236 6 6 0.000080338 0.000455384 0.000184386 7 8 0.000572904 -0.000280224 -0.000101483 8 8 0.000007658 0.000127185 0.000289707 9 8 -0.000176595 0.000983248 -0.000102141 10 8 0.000552926 -0.000622297 -0.000092225 11 6 -0.000799503 0.000038147 -0.000137109 12 1 -0.000048683 -0.000055044 -0.000021962 13 1 -0.000094741 0.000014877 -0.000011036 14 1 -0.000106679 0.000010939 -0.000003898 15 6 -0.001213712 -0.000380686 0.000365385 16 1 -0.000125233 0.000013147 0.000049521 17 1 -0.000173215 -0.000120918 0.000037202 18 1 -0.000121898 0.000041689 0.000030796 19 6 0.000345736 0.000497852 0.000209716 20 1 0.000031928 0.000088566 0.000055805 21 6 0.000595337 -0.000491610 -0.000483836 22 1 0.000087978 -0.000100844 -0.000070643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213712 RMS 0.000328958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.011688308 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 7.07177 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365067 1.567006 0.166918 2 6 0 -1.133064 1.112753 0.397213 3 1 0 0.620950 2.454527 0.794074 4 1 0 -1.648692 1.697275 1.187799 5 6 0 -1.343514 -0.356537 0.649840 6 6 0 1.479835 0.568923 0.336809 7 8 0 -1.258583 -0.945365 1.700122 8 8 0 2.292390 0.556729 1.231023 9 8 0 1.525731 -0.344328 -0.689348 10 8 0 -1.688666 -0.980604 -0.523869 11 6 0 2.612262 -1.312556 -0.627687 12 1 0 3.572995 -0.788141 -0.603115 13 1 0 2.491916 -1.938528 0.262425 14 1 0 2.475796 -1.878459 -1.554595 15 6 0 -1.721494 -2.433413 -0.509614 16 1 0 -2.345144 -2.673166 -1.376828 17 1 0 -0.694161 -2.789582 -0.635842 18 1 0 -2.156640 -2.805609 0.424610 19 6 0 -0.091493 1.940916 -1.241382 20 1 0 0.489641 2.334380 -2.041071 21 6 0 -1.372400 1.599159 -1.031467 22 1 0 -2.282664 1.598118 -1.583040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582332 0.000000 3 H 1.116465 2.243751 0.000000 4 H 2.261502 1.110209 2.424814 0.000000 5 C 2.617724 1.505631 3.432492 2.144919 0.000000 6 C 1.505902 2.669576 2.121857 3.432935 2.987602 7 O 3.361393 2.439094 3.989089 2.719964 1.207073 8 O 2.422303 3.569052 2.566373 4.103027 3.793630 9 O 2.394479 3.220697 3.294352 4.215303 3.166408 10 O 3.344446 2.353557 4.344125 3.178434 1.373383 11 C 3.738070 4.578210 4.491953 5.523658 4.265467 12 H 4.053453 5.173108 4.602348 6.053981 5.091978 13 H 4.101388 4.740144 4.804383 5.587487 4.166931 14 H 4.392040 5.077477 5.266067 6.108846 4.665073 15 C 4.562323 3.707274 5.574819 4.466441 2.408447 16 H 5.263787 4.353107 6.309022 5.114989 3.236883 17 H 4.554805 4.060549 5.592393 4.936464 2.827427 18 H 5.054223 4.049941 5.959911 4.595262 2.590339 19 C 1.526946 2.110857 2.216856 2.895712 3.228400 20 H 2.340854 3.173448 2.840726 3.924789 4.224038 21 C 2.110913 1.528070 2.835084 2.238550 2.579220 22 H 3.173925 2.340633 3.849037 2.844170 3.112625 6 7 8 9 10 6 C 0.000000 7 O 3.413301 0.000000 8 O 1.208310 3.884038 0.000000 9 O 1.374456 3.717959 2.255547 0.000000 10 O 3.630592 2.265470 4.614309 3.280942 0.000000 11 C 2.398459 4.531773 2.655438 1.456646 4.314968 12 H 2.665783 5.354790 2.610113 2.096592 5.265776 13 H 2.705024 4.137583 2.684083 2.093050 4.360407 14 H 3.249465 5.040777 3.704517 2.001208 4.383068 15 C 4.469783 2.703980 5.299248 3.865366 1.453251 16 H 5.298882 3.692361 6.224133 4.569441 2.005809 17 H 4.117264 3.029264 4.858238 3.303037 2.067361 18 H 4.961766 2.427745 5.634668 4.567129 2.109326 19 C 2.615745 4.283126 3.702925 2.853506 3.406033 20 H 3.122761 5.273475 4.137215 3.174290 4.246886 21 C 3.326982 3.734854 4.431276 3.506188 2.648179 22 H 4.347581 4.277523 5.471249 4.367569 2.850348 11 12 13 14 15 11 C 0.000000 12 H 1.094817 0.000000 13 H 1.094816 1.800356 0.000000 14 H 1.094545 1.816026 1.818084 0.000000 15 C 4.477912 5.545022 4.312050 4.360872 0.000000 16 H 5.195031 6.259099 5.159844 4.889236 1.094752 17 H 3.621340 4.713328 3.417933 3.423870 1.094624 18 H 5.106757 6.160772 4.731513 5.122141 1.095744 19 C 4.274576 4.613417 4.897502 4.612667 4.725161 20 H 4.450093 4.617893 5.250995 4.682893 5.474151 21 C 4.951632 5.508142 5.396511 5.213070 4.081156 22 H 5.774516 6.398690 6.221754 5.893245 4.209561 16 17 18 19 20 16 H 0.000000 17 H 1.813383 0.000000 18 H 1.816109 1.806560 0.000000 19 C 5.136832 4.807026 5.437818 0.000000 20 H 5.792473 5.443441 6.285051 1.063971 0.000000 21 C 4.395255 4.458428 4.705015 1.342232 2.242108 22 H 4.276716 4.761559 4.841420 2.243986 2.904746 21 22 21 C 0.000000 22 H 1.064338 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1655608 0.8462439 0.6777715 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9279073840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000689 -0.000172 0.000060 Rot= 1.000000 0.000035 -0.000008 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203333658741 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.54D-05 Max=6.71D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=4.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.47D-07 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.45D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.94D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.04D-08 NDo= 69 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 0.000008589 0.000376674 0.000295795 2 6 0.000141907 -0.000279506 -0.000330444 3 1 -0.000032898 0.000012962 0.000048361 4 1 -0.000031016 -0.000037334 -0.000059055 5 6 0.000397072 -0.000303924 -0.000171711 6 6 0.000078245 0.000409974 0.000182494 7 8 0.000585748 -0.000257431 -0.000144265 8 8 0.000034526 0.000137860 0.000264712 9 8 -0.000138292 0.000896508 -0.000077926 10 8 0.000403454 -0.000603363 -0.000094773 11 6 -0.000711019 0.000045727 -0.000127792 12 1 -0.000044281 -0.000049453 -0.000019540 13 1 -0.000084755 0.000013608 -0.000011269 14 1 -0.000095396 0.000012636 -0.000004166 15 6 -0.001127334 -0.000358852 0.000379131 16 1 -0.000114045 0.000006879 0.000048221 17 1 -0.000160489 -0.000107494 0.000041132 18 1 -0.000111377 0.000039970 0.000030518 19 6 0.000329207 0.000457789 0.000208741 20 1 0.000031247 0.000080109 0.000054003 21 6 0.000558384 -0.000408635 -0.000446604 22 1 0.000082520 -0.000084704 -0.000065564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127334 RMS 0.000302643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.012152966 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 7.24859 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365232 1.570719 0.170040 2 6 0 -1.131742 1.109769 0.393757 3 1 0 0.617121 2.456609 0.800624 4 1 0 -1.653190 1.693315 1.181447 5 6 0 -1.339531 -0.359642 0.647932 6 6 0 1.480620 0.573099 0.338714 7 8 0 -1.253842 -0.947355 1.698836 8 8 0 2.292777 0.557876 1.233087 9 8 0 1.524638 -0.337422 -0.689901 10 8 0 -1.685987 -0.984954 -0.524616 11 6 0 2.605133 -1.312093 -0.628975 12 1 0 3.569005 -0.793482 -0.605397 13 1 0 2.481786 -1.937315 0.261267 14 1 0 2.464374 -1.877346 -1.555674 15 6 0 -1.733276 -2.437300 -0.505570 16 1 0 -2.359910 -2.673541 -1.371617 17 1 0 -0.709787 -2.804433 -0.631093 18 1 0 -2.171546 -2.802072 0.430140 19 6 0 -0.087557 1.945757 -1.239244 20 1 0 0.494662 2.344757 -2.035387 21 6 0 -1.367084 1.595023 -1.035984 22 1 0 -2.274574 1.588111 -1.592076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582231 0.000000 3 H 1.116192 2.244558 0.000000 4 H 2.260973 1.110355 2.425274 0.000000 5 C 2.619330 1.505639 3.432647 2.144214 0.000000 6 C 1.505917 2.667485 2.122875 3.433052 2.986448 7 O 3.361444 2.439241 3.986759 2.720351 1.207124 8 O 2.423087 3.568808 2.569054 4.106403 3.791821 9 O 2.392639 3.213259 3.294216 4.210039 3.161290 10 O 3.349852 2.353394 4.347979 3.175666 1.373287 11 C 3.737136 4.568986 4.494336 5.517556 4.254177 12 H 4.056465 5.168916 4.610163 6.053783 5.084562 13 H 4.098100 4.728621 4.803587 5.579089 4.152231 14 H 4.390175 5.065096 5.267604 6.098835 4.650699 15 C 4.574319 3.708413 5.583981 4.462558 2.408789 16 H 5.274168 4.351824 6.316627 5.107545 3.236337 17 H 4.575963 4.068088 5.611511 4.940147 2.830104 18 H 5.062035 4.047841 5.963862 4.587120 2.589430 19 C 1.527008 2.110898 2.217792 2.893903 3.231677 20 H 2.340897 3.173504 2.840856 3.922456 4.228266 21 C 2.110925 1.528076 2.837697 2.237971 2.580125 22 H 3.173946 2.340601 3.852428 2.844225 3.112183 6 7 8 9 10 6 C 0.000000 7 O 3.411596 0.000000 8 O 1.208195 3.880869 0.000000 9 O 1.374422 3.714570 2.255987 0.000000 10 O 3.633217 2.265370 4.615236 3.279440 0.000000 11 C 2.398938 4.521440 2.657371 1.456421 4.304837 12 H 2.668378 5.347243 2.614373 2.096322 5.259099 13 H 2.703796 4.123292 2.684425 2.092966 4.346830 14 H 3.249794 5.028106 3.706338 2.001008 4.368631 15 C 4.483798 2.703553 5.310660 3.880395 1.453240 16 H 5.311833 3.691989 6.234904 4.583874 2.005719 17 H 4.140789 3.028746 4.878082 3.329003 2.067561 18 H 4.973777 2.427293 5.644835 4.581568 2.109323 19 C 2.614062 4.285163 3.701976 2.848484 3.413903 20 H 3.122057 5.276332 4.136313 3.172581 4.257303 21 C 3.323182 3.735739 4.429327 3.495165 2.649430 22 H 4.342774 4.277918 5.468422 4.353805 2.847204 11 12 13 14 15 11 C 0.000000 12 H 1.094788 0.000000 13 H 1.094828 1.800418 0.000000 14 H 1.094576 1.816039 1.818014 0.000000 15 C 4.483649 5.552142 4.313324 4.363087 0.000000 16 H 5.201607 6.266877 5.162398 4.893008 1.094768 17 H 3.635351 4.727858 3.425542 3.433604 1.094565 18 H 5.114531 6.169335 4.736013 5.127410 1.095761 19 C 4.270432 4.612552 4.891963 4.607450 4.738971 20 H 4.450240 4.620065 5.249707 4.683594 5.492915 21 C 4.939179 5.500485 5.382757 5.196874 4.083511 22 H 5.757629 6.386935 6.203747 5.870976 4.204454 16 17 18 19 20 16 H 0.000000 17 H 1.813399 0.000000 18 H 1.816130 1.806367 0.000000 19 C 5.149662 4.829216 5.447177 0.000000 20 H 5.811410 5.471462 6.298995 1.063966 0.000000 21 C 4.395338 4.466676 4.704373 1.342206 2.242098 22 H 4.268204 4.760935 4.834634 2.243980 2.904773 21 22 21 C 0.000000 22 H 1.064343 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1662020 0.8459585 0.6777039 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9323220145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000678 -0.000164 0.000078 Rot= 1.000000 0.000036 -0.000008 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203462589503 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.55D-05 Max=6.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=4.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.47D-07 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.45D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=1.94D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.98D-08 NDo= 69 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 -0.000001722 0.000326582 0.000283111 2 6 0.000116660 -0.000257651 -0.000318902 3 1 -0.000031910 0.000008698 0.000045765 4 1 -0.000029150 -0.000035598 -0.000055935 5 6 0.000346911 -0.000281116 -0.000185258 6 6 0.000074300 0.000367879 0.000177177 7 8 0.000594678 -0.000238241 -0.000175823 8 8 0.000053851 0.000145431 0.000239859 9 8 -0.000110461 0.000807374 -0.000053217 10 8 0.000265113 -0.000576021 -0.000090537 11 6 -0.000624811 0.000054651 -0.000116475 12 1 -0.000039765 -0.000043141 -0.000016910 13 1 -0.000074813 0.000012355 -0.000011206 14 1 -0.000083987 0.000014106 -0.000004403 15 6 -0.001045394 -0.000334717 0.000381373 16 1 -0.000103570 0.000001898 0.000045852 17 1 -0.000147747 -0.000094786 0.000043498 18 1 -0.000101779 0.000037635 0.000029225 19 6 0.000310954 0.000424247 0.000205326 20 1 0.000029869 0.000073149 0.000052366 21 6 0.000525064 -0.000341096 -0.000414022 22 1 0.000077709 -0.000071640 -0.000060865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045394 RMS 0.000278563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.012590747 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 7.42541 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365306 1.574215 0.173279 2 6 0 -1.130571 1.106762 0.390135 3 1 0 0.613120 2.458379 0.807429 4 1 0 -1.657836 1.689245 1.174949 5 6 0 -1.335741 -0.362758 0.645737 6 6 0 1.481429 0.577171 0.340720 7 8 0 -1.248611 -0.949370 1.697205 8 8 0 2.293339 0.559180 1.235112 9 8 0 1.523661 -0.330686 -0.690286 10 8 0 -1.684223 -0.989450 -0.525379 11 6 0 2.598356 -1.311478 -0.630237 12 1 0 3.565197 -0.798446 -0.607504 13 1 0 2.472124 -1.936136 0.260009 14 1 0 2.453501 -1.875911 -1.556842 15 6 0 -1.745165 -2.441229 -0.501215 16 1 0 -2.374436 -2.674452 -1.366182 17 1 0 -0.725406 -2.818792 -0.625664 18 1 0 -2.186501 -2.798528 0.435956 19 6 0 -0.083505 1.950658 -1.236969 20 1 0 0.499914 2.355173 -2.029437 21 6 0 -1.361664 1.591229 -1.040553 22 1 0 -2.266277 1.578841 -1.601233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582146 0.000000 3 H 1.115931 2.245320 0.000000 4 H 2.260460 1.110508 2.425671 0.000000 5 C 2.620810 1.505628 3.432640 2.143485 0.000000 6 C 1.505943 2.665605 2.123846 3.433312 2.985456 7 O 3.360887 2.439271 3.983779 2.720754 1.207182 8 O 2.423860 3.568892 2.571576 4.110042 3.790455 9 O 2.390853 3.206012 3.294104 4.204896 3.156290 10 O 3.355752 2.353466 4.352205 3.172888 1.373206 11 C 3.736225 4.560037 4.496651 5.511643 4.243265 12 H 4.059365 5.164817 4.617759 6.053579 5.077364 13 H 4.094969 4.717581 4.802846 5.571092 4.138132 14 H 4.388309 5.052982 5.269047 6.089016 4.636738 15 C 4.586156 3.709511 5.592872 4.458472 2.408977 16 H 5.284629 4.350797 6.324241 5.100266 3.235836 17 H 4.596354 4.075043 5.629737 4.943079 2.832149 18 H 5.069675 4.045785 5.967491 4.578832 2.588586 19 C 1.527070 2.110919 2.218700 2.892094 3.234899 20 H 2.340935 3.173538 2.840999 3.920133 4.232415 21 C 2.110949 1.528065 2.840204 2.237359 2.581146 22 H 3.173980 2.340563 3.855667 2.844219 3.112006 6 7 8 9 10 6 C 0.000000 7 O 3.409325 0.000000 8 O 1.208080 3.877455 0.000000 9 O 1.374395 3.710577 2.256418 0.000000 10 O 3.636727 2.265225 4.617204 3.278976 0.000000 11 C 2.399433 4.510794 2.659309 1.456203 4.295949 12 H 2.670868 5.339214 2.618398 2.096073 5.253535 13 H 2.702721 4.108906 2.685032 2.092872 4.334543 14 H 3.250120 5.015270 3.708144 2.000811 4.355512 15 C 4.497833 2.702825 5.322292 3.895557 1.453259 16 H 5.324872 3.691576 6.245897 4.598395 2.005636 17 H 4.163722 3.027243 4.897550 3.354572 2.067819 18 H 4.985793 2.426886 5.655247 4.596082 2.109315 19 C 2.612391 4.286842 3.700917 2.843655 3.422410 20 H 3.121268 5.278751 4.135124 3.170997 4.268389 21 C 3.319550 3.736676 4.427508 3.484472 2.651293 22 H 4.338183 4.278690 5.465772 4.340478 2.844709 11 12 13 14 15 11 C 0.000000 12 H 1.094760 0.000000 13 H 1.094839 1.800480 0.000000 14 H 1.094607 1.816052 1.817944 0.000000 15 C 4.489895 5.559674 4.315102 4.366088 0.000000 16 H 5.208452 6.274889 5.165147 4.897243 1.094780 17 H 3.649577 4.742510 3.433321 3.444062 1.094508 18 H 5.122787 6.178282 4.741040 5.133428 1.095778 19 C 4.266384 4.611596 4.886650 4.602320 4.753012 20 H 4.450342 4.622030 5.248477 4.684221 5.511925 21 C 4.927051 5.492908 5.369516 5.181033 4.086402 22 H 5.741204 6.375349 6.186415 5.849238 4.200305 16 17 18 19 20 16 H 0.000000 17 H 1.813422 0.000000 18 H 1.816154 1.806169 0.000000 19 C 5.163013 4.851121 5.456742 0.000000 20 H 5.830859 5.499264 6.313131 1.063962 0.000000 21 C 4.396337 4.474957 4.704296 1.342184 2.242092 22 H 4.261156 4.760797 4.828857 2.243977 2.904800 21 22 21 C 0.000000 22 H 1.064350 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1669672 0.8455522 0.6775284 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9304512363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000663 -0.000154 0.000093 Rot= 1.000000 0.000037 -0.000007 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203581006726 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.56D-05 Max=6.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=4.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.45D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.93D-08 NDo= 69 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 -0.000009999 0.000282996 0.000268372 2 6 0.000096305 -0.000237705 -0.000306888 3 1 -0.000030726 0.000004988 0.000042970 4 1 -0.000027188 -0.000033771 -0.000053134 5 6 0.000303074 -0.000260358 -0.000191701 6 6 0.000068989 0.000328925 0.000169874 7 8 0.000601259 -0.000221753 -0.000199000 8 8 0.000068085 0.000151111 0.000215451 9 8 -0.000090512 0.000718905 -0.000028875 10 8 0.000139336 -0.000541656 -0.000081686 11 6 -0.000542164 0.000063824 -0.000103649 12 1 -0.000035179 -0.000036510 -0.000014177 13 1 -0.000065156 0.000011120 -0.000010886 14 1 -0.000072771 0.000015274 -0.000004578 15 6 -0.000968297 -0.000308891 0.000374209 16 1 -0.000093853 -0.000001949 0.000042711 17 1 -0.000135242 -0.000082910 0.000044511 18 1 -0.000093101 0.000034897 0.000027219 19 6 0.000291534 0.000393589 0.000199915 20 1 0.000028051 0.000066997 0.000050758 21 6 0.000494179 -0.000286142 -0.000384948 22 1 0.000073375 -0.000060980 -0.000056471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968297 RMS 0.000256571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.013001209 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 7.60223 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365293 1.577503 0.176612 2 6 0 -1.129534 1.103732 0.386354 3 1 0 0.608969 2.459845 0.814455 4 1 0 -1.662613 1.685089 1.168294 5 6 0 -1.332135 -0.365883 0.643296 6 6 0 1.482247 0.581127 0.342810 7 8 0 -1.242859 -0.951425 1.695254 8 8 0 2.294062 0.560649 1.237083 9 8 0 1.522768 -0.324187 -0.690476 10 8 0 -1.683436 -0.994029 -0.526121 11 6 0 2.591997 -1.310687 -0.631443 12 1 0 3.561596 -0.802915 -0.609381 13 1 0 2.463034 -1.934992 0.258671 14 1 0 2.443315 -1.874134 -1.558079 15 6 0 -1.757150 -2.445159 -0.496626 16 1 0 -2.388689 -2.675829 -1.360635 17 1 0 -0.740971 -2.832559 -0.619644 18 1 0 -2.201504 -2.795025 0.441938 19 6 0 -0.079352 1.955615 -1.234574 20 1 0 0.505362 2.365648 -2.023239 21 6 0 -1.356145 1.587725 -1.045186 22 1 0 -2.257779 1.570195 -1.610522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582074 0.000000 3 H 1.115683 2.246043 0.000000 4 H 2.259958 1.110666 2.426012 0.000000 5 C 2.622176 1.505601 3.432480 2.142738 0.000000 6 C 1.505979 2.663910 2.124770 3.433701 2.984605 7 O 3.359747 2.439208 3.980180 2.721229 1.207247 8 O 2.424611 3.569271 2.573926 4.113925 3.789505 9 O 2.389145 3.198941 3.294037 4.199865 3.151374 10 O 3.362127 2.353724 4.356777 3.170039 1.373141 11 C 3.735346 4.551387 4.498881 5.505945 4.232780 12 H 4.062084 5.160765 4.625031 6.053317 5.070384 13 H 4.092050 4.707090 4.802191 5.563575 4.124724 14 H 4.386471 5.041206 5.270400 6.079459 4.623299 15 C 4.597807 3.710550 5.601475 4.454194 2.409035 16 H 5.295128 4.350002 6.331834 5.093160 3.235413 17 H 4.615896 4.081348 5.646992 4.945229 2.833546 18 H 5.077190 4.043825 5.970862 4.570495 2.587872 19 C 1.527130 2.110923 2.219585 2.890272 3.238088 20 H 2.340970 3.173556 2.841147 3.917800 4.236516 21 C 2.110982 1.528040 2.842628 2.236716 2.582273 22 H 3.174021 2.340521 3.858787 2.844160 3.112060 6 7 8 9 10 6 C 0.000000 7 O 3.406467 0.000000 8 O 1.207968 3.873770 0.000000 9 O 1.374377 3.705917 2.256836 0.000000 10 O 3.641113 2.265045 4.620216 3.279549 0.000000 11 C 2.399932 4.499856 2.661212 1.455994 4.288437 12 H 2.673187 5.330683 2.622094 2.095847 5.249172 13 H 2.701828 4.094486 2.685900 2.092767 4.323716 14 H 3.250436 5.002343 3.709902 2.000620 4.343914 15 C 4.511846 2.701865 5.334130 3.910750 1.453301 16 H 5.337942 3.691200 6.257082 4.612898 2.005554 17 H 4.185961 3.024782 4.916576 3.379566 2.068134 18 H 4.997825 2.426657 5.665944 4.610597 2.109295 19 C 2.610737 4.288184 3.699745 2.839071 3.431528 20 H 3.120418 5.280761 4.133663 3.169635 4.280143 21 C 3.316058 3.737664 4.425793 3.474099 2.653677 22 H 4.333770 4.279812 5.463268 4.327552 2.842717 11 12 13 14 15 11 C 0.000000 12 H 1.094733 0.000000 13 H 1.094848 1.800542 0.000000 14 H 1.094638 1.816064 1.817876 0.000000 15 C 4.496697 5.567651 4.317488 4.369972 0.000000 16 H 5.215607 6.283158 5.168192 4.902036 1.094789 17 H 3.664002 4.757273 3.441325 3.455274 1.094455 18 H 5.131575 6.187657 4.746700 5.140277 1.095791 19 C 4.262464 4.610515 4.881632 4.597334 4.767220 20 H 4.450459 4.623781 5.247390 4.684847 5.531128 21 C 4.915262 5.485368 5.356837 5.165600 4.089729 22 H 5.725243 6.363887 6.169789 5.828073 4.196959 16 17 18 19 20 16 H 0.000000 17 H 1.813451 0.000000 18 H 1.816182 1.805968 0.000000 19 C 5.176794 4.872627 5.466517 0.000000 20 H 5.850731 5.526734 6.327462 1.063960 0.000000 21 C 4.398130 4.483128 4.704750 1.342166 2.242088 22 H 4.255385 4.760966 4.823993 2.243976 2.904828 21 22 21 C 0.000000 22 H 1.064358 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1678623 0.8450250 0.6772485 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9226194918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000644 -0.000142 0.000104 Rot= 1.000000 0.000036 -0.000004 0.000084 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203689759338 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.56D-05 Max=6.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=4.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.46D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.89D-08 NDo= 69 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 -0.000016923 0.000244593 0.000252443 2 6 0.000079354 -0.000219094 -0.000294073 3 1 -0.000029426 0.000001802 0.000040009 4 1 -0.000025215 -0.000031883 -0.000050535 5 6 0.000264680 -0.000241350 -0.000192661 6 6 0.000062869 0.000293101 0.000161642 7 8 0.000606311 -0.000207582 -0.000216283 8 8 0.000078876 0.000155849 0.000191894 9 8 -0.000076427 0.000633315 -0.000005377 10 8 0.000026919 -0.000501728 -0.000069902 11 6 -0.000464139 0.000072435 -0.000089728 12 1 -0.000030595 -0.000029881 -0.000011424 13 1 -0.000055966 0.000009910 -0.000010351 14 1 -0.000062004 0.000016110 -0.000004665 15 6 -0.000896376 -0.000281966 0.000359666 16 1 -0.000084927 -0.000004822 0.000039068 17 1 -0.000123179 -0.000071951 0.000044384 18 1 -0.000085320 0.000031933 0.000024769 19 6 0.000271396 0.000363634 0.000192735 20 1 0.000025981 0.000061227 0.000049052 21 6 0.000464755 -0.000241448 -0.000358358 22 1 0.000069355 -0.000052203 -0.000052304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896376 RMS 0.000236616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.013382763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 7.77904 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365193 1.580582 0.180018 2 6 0 -1.128626 1.100685 0.382427 3 1 0 0.604687 2.461015 0.821655 4 1 0 -1.667506 1.680876 1.161482 5 6 0 -1.328706 -0.369010 0.640645 6 6 0 1.483059 0.584954 0.344971 7 8 0 -1.236549 -0.953537 1.692996 8 8 0 2.294942 0.562294 1.238982 9 8 0 1.521932 -0.317987 -0.690441 10 8 0 -1.683674 -0.998624 -0.526814 11 6 0 2.586115 -1.309705 -0.632560 12 1 0 3.558227 -0.806795 -0.610974 13 1 0 2.454609 -1.933884 0.257280 14 1 0 2.433938 -1.872006 -1.559359 15 6 0 -1.769222 -2.449044 -0.491883 16 1 0 -2.402646 -2.677596 -1.355083 17 1 0 -0.756439 -2.845646 -0.613132 18 1 0 -2.216553 -2.791606 0.447972 19 6 0 -0.075119 1.960599 -1.232079 20 1 0 0.510968 2.376149 -2.016824 21 6 0 -1.350540 1.584465 -1.049883 22 1 0 -2.249102 1.562089 -1.619936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582013 0.000000 3 H 1.115446 2.246729 0.000000 4 H 2.259467 1.110828 2.426306 0.000000 5 C 2.623429 1.505560 3.432174 2.141982 0.000000 6 C 1.506025 2.662382 2.125646 3.434209 2.983873 7 O 3.358041 2.439071 3.975997 2.721831 1.207314 8 O 2.425335 3.569926 2.576096 4.118037 3.788953 9 O 2.387532 3.192041 3.294029 4.194947 3.146511 10 O 3.368942 2.354123 4.361659 3.167068 1.373090 11 C 3.734507 4.543069 4.501015 5.500496 4.222770 12 H 4.064567 5.156734 4.631890 6.052965 5.063627 13 H 4.089389 4.697216 4.801653 5.556608 4.112089 14 H 4.384690 5.029840 5.271667 6.070238 4.610479 15 C 4.609237 3.711517 5.609769 4.449741 2.408987 16 H 5.305614 4.349422 6.339366 5.086236 3.235096 17 H 4.634505 4.086953 5.663209 4.946584 2.834285 18 H 5.084608 4.042006 5.974033 4.562197 2.587348 19 C 1.527188 2.110914 2.220445 2.888438 3.241242 20 H 2.341002 3.173560 2.841294 3.915454 4.240571 21 C 2.111020 1.528006 2.844979 2.236044 2.583491 22 H 3.174069 2.340474 3.861806 2.844055 3.112314 6 7 8 9 10 6 C 0.000000 7 O 3.402998 0.000000 8 O 1.207859 3.869794 0.000000 9 O 1.374370 3.700529 2.257236 0.000000 10 O 3.646359 2.264843 4.624272 3.281151 0.000000 11 C 2.400424 4.488633 2.663049 1.455796 4.282413 12 H 2.675279 5.321624 2.625381 2.095649 5.246085 13 H 2.701138 4.080074 2.687031 2.092651 4.314500 14 H 3.250739 4.989377 3.711583 2.000438 4.334015 15 C 4.525793 2.700737 5.346165 3.925878 1.453361 16 H 5.350992 3.690927 6.268444 4.627290 2.005466 17 H 4.207414 3.021391 4.935110 3.403823 2.068504 18 H 5.009881 2.426724 5.676965 4.625045 2.109254 19 C 2.609100 4.289192 3.698458 2.834765 3.441198 20 H 3.119522 5.282366 4.131937 3.168550 4.292514 21 C 3.312691 3.738694 4.424169 3.464046 2.656488 22 H 4.329513 4.281257 5.460892 4.315013 2.841104 11 12 13 14 15 11 C 0.000000 12 H 1.094708 0.000000 13 H 1.094856 1.800602 0.000000 14 H 1.094667 1.816077 1.817811 0.000000 15 C 4.504092 5.576098 4.320577 4.374818 0.000000 16 H 5.223112 6.291708 5.171629 4.907469 1.094794 17 H 3.678609 4.772134 3.449603 3.467251 1.094406 18 H 5.140934 6.197493 4.753084 5.148021 1.095802 19 C 4.258694 4.609278 4.876957 4.592531 4.781508 20 H 4.450611 4.625293 5.246492 4.685500 5.550423 21 C 4.903839 5.477842 5.344774 5.150635 4.093391 22 H 5.709767 6.352533 6.153915 5.807542 4.194278 16 17 18 19 20 16 H 0.000000 17 H 1.813485 0.000000 18 H 1.816214 1.805767 0.000000 19 C 5.190891 4.893596 5.476473 0.000000 20 H 5.870893 5.553721 6.341946 1.063957 0.000000 21 C 4.400595 4.491057 4.705693 1.342151 2.242086 22 H 4.250723 4.761284 4.819954 2.243980 2.904858 21 22 21 C 0.000000 22 H 1.064366 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1688941 0.8443782 0.6768687 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9092876163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000622 -0.000128 0.000113 Rot= 1.000000 0.000036 -0.000002 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203789680692 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.56D-05 Max=6.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=4.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.96D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.85D-08 NDo= 69 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 -0.000022819 0.000210599 0.000235782 2 6 0.000064981 -0.000201599 -0.000280229 3 1 -0.000028056 -0.000000862 0.000036918 4 1 -0.000023271 -0.000029973 -0.000048026 5 6 0.000231126 -0.000223949 -0.000189571 6 6 0.000056446 0.000260429 0.000153090 7 8 0.000610152 -0.000195617 -0.000229686 8 8 0.000087322 0.000160360 0.000169639 9 8 -0.000066581 0.000552185 0.000017013 10 8 -0.000071765 -0.000457751 -0.000056437 11 6 -0.000391589 0.000079887 -0.000075019 12 1 -0.000026105 -0.000023514 -0.000008712 13 1 -0.000047380 0.000008734 -0.000009641 14 1 -0.000051885 0.000016617 -0.000004638 15 6 -0.000829914 -0.000254513 0.000339600 16 1 -0.000076826 -0.000006864 0.000035159 17 1 -0.000111729 -0.000061970 0.000043320 18 1 -0.000078400 0.000028882 0.000022096 19 6 0.000250941 0.000333369 0.000183938 20 1 0.000023792 0.000055614 0.000047141 21 6 0.000436067 -0.000205147 -0.000333443 22 1 0.000065492 -0.000044918 -0.000048295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829914 RMS 0.000218684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.013728585 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17681 NET REACTION COORDINATE UP TO THIS POINT = 7.95586 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365004 1.583448 0.183469 2 6 0 -1.127840 1.097630 0.378380 3 1 0 0.600293 2.461906 0.828966 4 1 0 -1.672494 1.676631 1.154531 5 6 0 -1.325447 -0.372130 0.637817 6 6 0 1.483856 0.588644 0.347197 7 8 0 -1.229650 -0.955726 1.690439 8 8 0 2.295978 0.564133 1.240797 9 8 0 1.521132 -0.312142 -0.690154 10 8 0 -1.684973 -1.003164 -0.527435 11 6 0 2.580764 -1.308525 -0.633552 12 1 0 3.555117 -0.810011 -0.612228 13 1 0 2.446926 -1.932820 0.255868 14 1 0 2.425478 -1.869533 -1.560652 15 6 0 -1.781370 -2.452835 -0.487069 16 1 0 -2.416294 -2.679671 -1.349623 17 1 0 -0.771771 -2.857970 -0.606236 18 1 0 -2.231642 -2.788302 0.453947 19 6 0 -0.070834 1.965561 -1.229511 20 1 0 0.516691 2.386600 -2.010242 21 6 0 -1.344875 1.581410 -1.054632 22 1 0 -2.240285 1.554456 -1.629446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581959 0.000000 3 H 1.115220 2.247380 0.000000 4 H 2.258992 1.110991 2.426563 0.000000 5 C 2.624566 1.505507 3.431730 2.141228 0.000000 6 C 1.506078 2.661013 2.126475 3.434829 2.983242 7 O 3.355784 2.438880 3.971276 2.722611 1.207383 8 O 2.426027 3.570842 2.578080 4.122362 3.788786 9 O 2.386024 3.185322 3.294087 4.190147 3.141675 10 O 3.376145 2.354620 4.366803 3.163932 1.373053 11 C 3.733714 4.535122 4.503041 5.495326 4.213277 12 H 4.066768 5.152716 4.638261 6.052499 5.057100 13 H 4.087026 4.688026 4.801261 5.550257 4.100297 14 H 4.382989 5.018961 5.272849 6.061425 4.598361 15 C 4.620403 3.712399 5.617735 4.445132 2.408852 16 H 5.316030 4.349035 6.346799 5.079507 3.234905 17 H 4.652105 4.091824 5.678330 4.947141 2.834365 18 H 5.091947 4.040366 5.977054 4.554019 2.587060 19 C 1.527245 2.110896 2.221283 2.886599 3.244344 20 H 2.341032 3.173554 2.841437 3.913103 4.244559 21 C 2.111062 1.527963 2.847260 2.235353 2.584779 22 H 3.174119 2.340426 3.864730 2.843914 3.112739 6 7 8 9 10 6 C 0.000000 7 O 3.398896 0.000000 8 O 1.207752 3.865515 0.000000 9 O 1.374373 3.694351 2.257613 0.000000 10 O 3.652439 2.264627 4.629367 3.283763 0.000000 11 C 2.400901 4.477126 2.664796 1.455611 4.277969 12 H 2.677098 5.312015 2.628194 2.095481 5.244334 13 H 2.700671 4.065700 2.688428 2.092523 4.307019 14 H 3.251027 4.976404 3.713169 2.000269 4.325961 15 C 4.539636 2.699495 5.358394 3.940854 1.453433 16 H 5.363977 3.690811 6.279972 4.641489 2.005367 17 H 4.228006 3.017101 4.953121 3.427198 2.068925 18 H 5.021960 2.427186 5.688348 4.639359 2.109188 19 C 2.607483 4.289858 3.697056 2.830758 3.451331 20 H 3.118585 5.283549 4.129952 3.167766 4.305408 21 C 3.309445 3.739753 4.422630 3.454328 2.659629 22 H 4.325405 4.282994 5.458637 4.302873 2.839757 11 12 13 14 15 11 C 0.000000 12 H 1.094685 0.000000 13 H 1.094863 1.800660 0.000000 14 H 1.094695 1.816089 1.817749 0.000000 15 C 4.512108 5.585036 4.324449 4.380684 0.000000 16 H 5.231002 6.300565 5.175548 4.913615 1.094798 17 H 3.693375 4.787080 3.458199 3.479988 1.094360 18 H 5.150888 6.207813 4.760261 5.156696 1.095808 19 C 4.255089 4.607858 4.872662 4.587938 4.795767 20 H 4.450801 4.626532 5.245803 4.686179 5.569675 21 C 4.892819 5.470333 5.333383 5.136208 4.097291 22 H 5.694820 6.341302 6.138847 5.787726 4.192137 16 17 18 19 20 16 H 0.000000 17 H 1.813524 0.000000 18 H 1.816250 1.805566 0.000000 19 C 5.205169 4.913882 5.486560 0.000000 20 H 5.891173 5.580043 6.356506 1.063955 0.000000 21 C 4.403609 4.498622 4.707075 1.342138 2.242086 22 H 4.247012 4.761616 4.816653 2.243986 2.904890 21 22 21 C 0.000000 22 H 1.064376 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1700692 0.8436155 0.6763939 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8910204300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000598 -0.000114 0.000119 Rot= 1.000000 0.000035 0.000002 0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203881602801 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.56D-05 Max=6.30D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=4.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.96D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=1.81D-08 NDo= 69 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 -0.000027712 0.000180473 0.000218708 2 6 0.000052755 -0.000185123 -0.000265347 3 1 -0.000026633 -0.000002997 0.000033746 4 1 -0.000021374 -0.000028067 -0.000045519 5 6 0.000202021 -0.000208270 -0.000183460 6 6 0.000050202 0.000231044 0.000144681 7 8 0.000612794 -0.000185774 -0.000240867 8 8 0.000094042 0.000165140 0.000148947 9 8 -0.000059665 0.000476562 0.000038055 10 8 -0.000156683 -0.000411286 -0.000042249 11 6 -0.000325152 0.000085753 -0.000059733 12 1 -0.000021812 -0.000017609 -0.000006083 13 1 -0.000039502 0.000007609 -0.000008785 14 1 -0.000042560 0.000016815 -0.000004465 15 6 -0.000769151 -0.000227107 0.000315657 16 1 -0.000069564 -0.000008191 0.000031185 17 1 -0.000101045 -0.000052999 0.000041510 18 1 -0.000072293 0.000025859 0.000019385 19 6 0.000230496 0.000302586 0.000173684 20 1 0.000021594 0.000050103 0.000044953 21 6 0.000407573 -0.000175696 -0.000309590 22 1 0.000061668 -0.000038826 -0.000044413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769151 RMS 0.000202761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.014029167 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17681 NET REACTION COORDINATE UP TO THIS POINT = 8.13266 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364729 1.586096 0.186935 2 6 0 -1.127172 1.094581 0.374246 3 1 0 0.595811 2.462537 0.836311 4 1 0 -1.677547 1.672381 1.147482 5 6 0 -1.322350 -0.375233 0.634844 6 6 0 1.484630 0.592189 0.349477 7 8 0 -1.222137 -0.958014 1.687585 8 8 0 2.297170 0.566189 1.242517 9 8 0 1.520356 -0.306701 -0.689591 10 8 0 -1.687344 -1.007578 -0.527966 11 6 0 2.575987 -1.307150 -0.634379 12 1 0 3.552293 -0.812515 -0.613092 13 1 0 2.440046 -1.931807 0.254476 14 1 0 2.418019 -1.866734 -1.561916 15 6 0 -1.793583 -2.456484 -0.482263 16 1 0 -2.429628 -2.681967 -1.344348 17 1 0 -0.786934 -2.869459 -0.599078 18 1 0 -2.246758 -2.785136 0.459765 19 6 0 -0.066531 1.970442 -1.226903 20 1 0 0.522478 2.396899 -2.003561 21 6 0 -1.339188 1.578529 -1.059411 22 1 0 -2.231387 1.547250 -1.639000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581910 0.000000 3 H 1.115005 2.247994 0.000000 4 H 2.258536 1.111152 2.426794 0.000000 5 C 2.625580 1.505444 3.431162 2.140488 0.000000 6 C 1.506138 2.659797 2.127255 3.435548 2.982696 7 O 3.352997 2.438653 3.966078 2.723617 1.207452 8 O 2.426684 3.572004 2.579877 4.126872 3.788994 9 O 2.384628 3.178796 3.294213 4.185473 3.136846 10 O 3.383671 2.355176 4.372156 3.160602 1.373028 11 C 3.732974 4.527585 4.504950 5.490463 4.204335 12 H 4.068654 5.148713 4.644085 6.051905 5.050812 13 H 4.084990 4.679574 4.801041 5.544565 4.089404 14 H 4.381384 5.008642 5.273948 6.053085 4.587014 15 C 4.631262 3.713190 5.625354 4.440390 2.408649 16 H 5.326314 4.348825 6.354092 5.072986 3.234855 17 H 4.668631 4.095942 5.692320 4.946916 2.833795 18 H 5.099213 4.038935 5.979972 4.546033 2.587048 19 C 1.527300 2.110869 2.222095 2.884773 3.247365 20 H 2.341060 3.173538 2.841577 3.910768 4.248446 21 C 2.111106 1.527917 2.849465 2.234653 2.586111 22 H 3.174171 2.340375 3.867552 2.843743 3.113303 6 7 8 9 10 6 C 0.000000 7 O 3.394149 0.000000 8 O 1.207650 3.860933 0.000000 9 O 1.374387 3.687335 2.257968 0.000000 10 O 3.659314 2.264407 4.635483 3.287353 0.000000 11 C 2.401358 4.465328 2.666435 1.455440 4.275167 12 H 2.678612 5.301836 2.630484 2.095344 5.243957 13 H 2.700444 4.051377 2.690097 2.092382 4.301367 14 H 3.251298 4.963443 3.714642 2.000114 4.319862 15 C 4.553337 2.698185 5.370817 3.955597 1.453515 16 H 5.376853 3.690890 6.291662 4.655424 2.005254 17 H 4.247678 3.011952 4.970599 3.449567 2.069395 18 H 5.034058 2.428120 5.700120 4.653473 2.109092 19 C 2.605889 4.290166 3.695544 2.827064 3.461814 20 H 3.117612 5.284286 4.127717 3.167290 4.318699 21 C 3.306324 3.740821 4.421177 3.444974 2.663005 22 H 4.321453 4.284986 5.456505 4.291163 2.838578 11 12 13 14 15 11 C 0.000000 12 H 1.094664 0.000000 13 H 1.094869 1.800717 0.000000 14 H 1.094721 1.816101 1.817691 0.000000 15 C 4.520757 5.594474 4.329166 4.387602 0.000000 16 H 5.239309 6.309751 5.180029 4.920531 1.094800 17 H 3.708274 4.802094 3.467152 3.493457 1.094320 18 H 5.161440 6.218621 4.768275 5.166315 1.095808 19 C 4.251658 4.606245 4.868773 4.583573 4.809873 20 H 4.451015 4.627474 5.245330 4.686864 5.588722 21 C 4.882252 5.462863 5.322721 5.122397 4.101330 22 H 5.680467 6.330239 6.124652 5.768726 4.190418 16 17 18 19 20 16 H 0.000000 17 H 1.813566 0.000000 18 H 1.816289 1.805366 0.000000 19 C 5.219477 4.933335 5.496705 0.000000 20 H 5.911376 5.605502 6.371039 1.063952 0.000000 21 C 4.407048 4.505717 4.708838 1.342127 2.242086 22 H 4.244102 4.761848 4.814002 2.243996 2.904923 21 22 21 C 0.000000 22 H 1.064387 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1713925 0.8427428 0.6758299 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8684501523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000572 -0.000099 0.000123 Rot= 1.000000 0.000033 0.000006 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203966357641 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=2.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.56D-05 Max=6.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=4.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.47D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.96D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=1.77D-08 NDo= 69 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 -0.000031594 0.000153922 0.000201442 2 6 0.000042444 -0.000169783 -0.000249511 3 1 -0.000025168 -0.000004602 0.000030563 4 1 -0.000019535 -0.000026198 -0.000042945 5 6 0.000177068 -0.000194352 -0.000175258 6 6 0.000044496 0.000204956 0.000136530 7 8 0.000614086 -0.000178011 -0.000250963 8 8 0.000099450 0.000170488 0.000130001 9 8 -0.000054588 0.000407147 0.000057575 10 8 -0.000228074 -0.000363885 -0.000027997 11 6 -0.000265275 0.000089782 -0.000044003 12 1 -0.000017814 -0.000012320 -0.000003559 13 1 -0.000032405 0.000006554 -0.000007808 14 1 -0.000034129 0.000016730 -0.000004115 15 6 -0.000714244 -0.000200252 0.000289266 16 1 -0.000063146 -0.000008903 0.000027310 17 1 -0.000091253 -0.000045053 0.000039124 18 1 -0.000066944 0.000022949 0.000016771 19 6 0.000210397 0.000271657 0.000162206 20 1 0.000019465 0.000044736 0.000042457 21 6 0.000378974 -0.000151854 -0.000286437 22 1 0.000057790 -0.000033707 -0.000040650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714244 RMS 0.000188809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 39 Maximum DWI gradient std dev = 0.014266817 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17680 NET REACTION COORDINATE UP TO THIS POINT = 8.30946 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364369 1.588523 0.190382 2 6 0 -1.126615 1.091555 0.370065 3 1 0 0.591270 2.462940 0.843601 4 1 0 -1.682625 1.668150 1.140389 5 6 0 -1.319405 -0.378309 0.631755 6 6 0 1.485380 0.595585 0.351802 7 8 0 -1.214001 -0.960425 1.684434 8 8 0 2.298518 0.568485 1.244131 9 8 0 1.519596 -0.301705 -0.688730 10 8 0 -1.690774 -1.011796 -0.528395 11 6 0 2.571815 -1.305595 -0.634996 12 1 0 3.549776 -0.814288 -0.613516 13 1 0 2.434005 -1.930854 0.253154 14 1 0 2.411622 -1.863646 -1.563103 15 6 0 -1.805848 -2.459942 -0.477544 16 1 0 -2.442656 -2.684390 -1.339337 17 1 0 -0.801903 -2.880061 -0.591789 18 1 0 -2.261881 -2.782126 0.465332 19 6 0 -0.062251 1.975177 -1.224292 20 1 0 0.528270 2.406927 -1.996862 21 6 0 -1.333527 1.575795 -1.064187 22 1 0 -2.222485 1.540440 -1.648521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581865 0.000000 3 H 1.114803 2.248569 0.000000 4 H 2.258106 1.111309 2.427010 0.000000 5 C 2.626468 1.505373 3.430489 2.139774 0.000000 6 C 1.506203 2.658728 2.127984 3.436353 2.982224 7 O 3.349714 2.438406 3.960484 2.724885 1.207519 8 O 2.427302 3.573392 2.581488 4.131528 3.789563 9 O 2.383348 3.172483 3.294403 4.180936 3.132008 10 O 3.391447 2.355757 4.377659 3.157058 1.373015 11 C 3.732289 4.520493 4.506735 5.485928 4.195963 12 H 4.070205 5.144735 4.649319 6.051174 5.044770 13 H 4.083301 4.671898 4.801013 5.539554 4.079439 14 H 4.379889 4.998947 5.274965 6.045272 4.576482 15 C 4.641771 3.713884 5.632617 4.435542 2.408395 16 H 5.336405 4.348768 6.361206 5.066685 3.234951 17 H 4.684039 4.099309 5.705168 4.945941 2.832602 18 H 5.106403 4.037735 5.982832 4.538303 2.587333 19 C 1.527353 2.110837 2.222877 2.882983 3.250268 20 H 2.341086 3.173514 2.841713 3.908477 4.252184 21 C 2.111150 1.527868 2.851583 2.233954 2.587458 22 H 3.174223 2.340325 3.870258 2.843550 3.113971 6 7 8 9 10 6 C 0.000000 7 O 3.388765 0.000000 8 O 1.207552 3.856063 0.000000 9 O 1.374411 3.679452 2.258297 0.000000 10 O 3.666930 2.264191 4.642585 3.291871 0.000000 11 C 2.401790 4.453234 2.667956 1.455283 4.274032 12 H 2.679797 5.291077 2.632216 2.095240 5.244962 13 H 2.700465 4.037108 2.692042 2.092227 4.297591 14 H 3.251554 4.950500 3.715996 1.999975 4.315776 15 C 4.566863 2.696847 5.383434 3.970033 1.453600 16 H 5.389587 3.691184 6.303510 4.669038 2.005125 17 H 4.266396 3.005997 4.987553 3.470831 2.069909 18 H 5.046164 2.429579 5.712299 4.667323 2.108962 19 C 2.604325 4.290102 3.693931 2.823696 3.472516 20 H 3.116607 5.284554 4.125250 3.167116 4.332231 21 C 3.303342 3.741873 4.419814 3.436027 2.666519 22 H 4.317673 4.287185 5.454503 4.279938 2.837483 11 12 13 14 15 11 C 0.000000 12 H 1.094647 0.000000 13 H 1.094874 1.800772 0.000000 14 H 1.094745 1.816112 1.817638 0.000000 15 C 4.530038 5.604406 4.334767 4.395573 0.000000 16 H 5.248056 6.319283 5.185139 4.928256 1.094801 17 H 3.723276 4.817157 3.476496 3.507605 1.094284 18 H 5.172570 6.229900 4.777136 5.176850 1.095803 19 C 4.248416 4.604444 4.865307 4.579455 4.823696 20 H 4.451244 4.628107 5.245068 4.687532 5.607392 21 C 4.872197 5.455479 5.312840 5.109287 4.105412 22 H 5.666786 6.319413 6.111395 5.750656 4.189013 16 17 18 19 20 16 H 0.000000 17 H 1.813611 0.000000 18 H 1.816332 1.805168 0.000000 19 C 5.233654 4.951815 5.506825 0.000000 20 H 5.931295 5.629905 6.385422 1.063949 0.000000 21 C 4.410788 4.512253 4.710917 1.342118 2.242087 22 H 4.241847 4.761887 4.811913 2.244009 2.904960 21 22 21 C 0.000000 22 H 1.064398 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1728661 0.8417688 0.6751826 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8422422678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000546 -0.000083 0.000125 Rot= 1.000000 0.000032 0.000010 0.000067 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204044768840 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.55D-05 Max=6.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=4.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.47D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.97D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.74D-08 NDo= 69 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 -0.000034427 0.000130720 0.000184222 2 6 0.000033913 -0.000155725 -0.000232927 3 1 -0.000023672 -0.000005692 0.000027445 4 1 -0.000017777 -0.000024392 -0.000040268 5 6 0.000155977 -0.000182304 -0.000165703 6 6 0.000039603 0.000182155 0.000128701 7 8 0.000613828 -0.000172199 -0.000260716 8 8 0.000103785 0.000176524 0.000112791 9 8 -0.000050479 0.000344337 0.000075369 10 8 -0.000286455 -0.000317002 -0.000014139 11 6 -0.000212193 0.000091855 -0.000027934 12 1 -0.000014205 -0.000007753 -0.000001151 13 1 -0.000026136 0.000005594 -0.000006725 14 1 -0.000026647 0.000016402 -0.000003565 15 6 -0.000665227 -0.000174404 0.000261656 16 1 -0.000057565 -0.000009089 0.000023654 17 1 -0.000082447 -0.000038119 0.000036315 18 1 -0.000062284 0.000020221 0.000014352 19 6 0.000190948 0.000241260 0.000149813 20 1 0.000017463 0.000039606 0.000039664 21 6 0.000350194 -0.000132603 -0.000263831 22 1 0.000053804 -0.000029391 -0.000037023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665227 RMS 0.000176750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 37 Maximum DWI gradient std dev = 0.014423284 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17680 NET REACTION COORDINATE UP TO THIS POINT = 8.48626 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363933 1.590728 0.193768 2 6 0 -1.126157 1.088566 0.365886 3 1 0 0.586705 2.463150 0.850742 4 1 0 -1.687678 1.663955 1.133323 5 6 0 -1.316597 -0.381347 0.628580 6 6 0 1.486107 0.598833 0.354157 7 8 0 -1.205251 -0.962984 1.680984 8 8 0 2.300021 0.571045 1.245632 9 8 0 1.518851 -0.297186 -0.687560 10 8 0 -1.695224 -1.015756 -0.528713 11 6 0 2.568263 -1.303886 -0.635358 12 1 0 3.547583 -0.815344 -0.613452 13 1 0 2.428814 -1.929970 0.251960 14 1 0 2.406316 -1.860323 -1.564154 15 6 0 -1.818152 -2.463164 -0.472988 16 1 0 -2.455402 -2.686841 -1.334655 17 1 0 -0.816661 -2.889743 -0.584510 18 1 0 -2.276979 -2.779277 0.470574 19 6 0 -0.058044 1.979703 -1.221717 20 1 0 0.533996 2.416570 -1.990234 21 6 0 -1.327948 1.573188 -1.068915 22 1 0 -2.213671 1.534005 -1.657920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581822 0.000000 3 H 1.114613 2.249103 0.000000 4 H 2.257705 1.111458 2.427217 0.000000 5 C 2.627227 1.505298 3.429735 2.139096 0.000000 6 C 1.506272 2.657800 2.128661 3.437222 2.981813 7 O 3.345982 2.438155 3.954593 2.726441 1.207582 8 O 2.427881 3.574979 2.582915 4.136279 3.790478 9 O 2.382183 3.166406 3.294651 4.176544 3.127151 10 O 3.399392 2.356335 4.383250 3.153296 1.373012 11 C 3.731663 4.513873 4.508394 5.481728 4.188168 12 H 4.071415 5.140800 4.653943 6.050298 5.038972 13 H 4.081965 4.665014 4.801188 5.535215 4.070402 14 H 4.378513 4.989927 5.275900 6.038022 4.566786 15 C 4.651892 3.714478 5.639518 4.430617 2.408105 16 H 5.346244 4.348842 6.368107 5.060607 3.235193 17 H 4.698313 4.101948 5.716891 4.944268 2.830825 18 H 5.113511 4.036777 5.985672 4.530875 2.587928 19 C 1.527404 2.110799 2.223625 2.881253 3.253016 20 H 2.341111 3.173484 2.841846 3.906260 4.255728 21 C 2.111194 1.527819 2.853596 2.233271 2.588789 22 H 3.174273 2.340276 3.872829 2.843343 3.114707 6 7 8 9 10 6 C 0.000000 7 O 3.382773 0.000000 8 O 1.207458 3.850936 0.000000 9 O 1.374445 3.670698 2.258602 0.000000 10 O 3.675218 2.263984 4.650615 3.297249 0.000000 11 C 2.402195 4.440840 2.669352 1.455140 4.274542 12 H 2.680643 5.279741 2.633378 2.095168 5.247320 13 H 2.700738 4.022884 2.694262 2.092059 4.295687 14 H 3.251792 4.937566 3.717223 1.999852 4.313706 15 C 4.580188 2.695511 5.396242 3.984105 1.453687 16 H 5.402151 3.691699 6.315517 4.682294 2.004979 17 H 4.284157 2.999311 5.004016 3.490929 2.070462 18 H 5.058261 2.431587 5.724885 4.680853 2.108797 19 C 2.602803 4.289658 3.692234 2.820664 3.483301 20 H 3.115582 5.284336 4.122575 3.167234 4.345839 21 C 3.300516 3.742883 4.418549 3.427536 2.670082 22 H 4.314088 4.289540 5.452643 4.269260 2.836402 11 12 13 14 15 11 C 0.000000 12 H 1.094632 0.000000 13 H 1.094879 1.800825 0.000000 14 H 1.094766 1.816123 1.817589 0.000000 15 C 4.539925 5.614815 4.341263 4.404565 0.000000 16 H 5.257261 6.329176 5.190932 4.936812 1.094802 17 H 3.738347 4.832245 3.486253 3.522357 1.094253 18 H 5.184230 6.241608 4.786816 5.188242 1.095791 19 C 4.245381 4.602480 4.862276 4.575601 4.837111 20 H 4.451485 4.628445 5.245014 4.688170 5.625516 21 C 4.862714 5.448242 5.303781 5.096959 4.109449 22 H 5.653861 6.308914 6.099134 5.733632 4.187823 16 17 18 19 20 16 H 0.000000 17 H 1.813659 0.000000 18 H 1.816378 1.804974 0.000000 19 C 5.247544 4.969209 5.516830 0.000000 20 H 5.950721 5.653078 6.399530 1.063946 0.000000 21 C 4.414705 4.518165 4.713241 1.342110 2.242087 22 H 4.240103 4.761658 4.810291 2.244025 2.905000 21 22 21 C 0.000000 22 H 1.064409 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1744882 0.8407045 0.6744580 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8130579250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000519 -0.000069 0.000125 Rot= 1.000000 0.000030 0.000014 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204117636716 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=2.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.54D-05 Max=6.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.49D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.97D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.71D-08 NDo= 69 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 -0.000036173 0.000110624 0.000167322 2 6 0.000027025 -0.000143035 -0.000215915 3 1 -0.000022158 -0.000006308 0.000024465 4 1 -0.000016118 -0.000022671 -0.000037477 5 6 0.000138441 -0.000172178 -0.000155404 6 6 0.000035683 0.000162572 0.000121198 7 8 0.000611850 -0.000168164 -0.000270488 8 8 0.000107212 0.000183224 0.000097181 9 8 -0.000046693 0.000288292 0.000091264 10 8 -0.000332616 -0.000271931 -0.000001001 11 6 -0.000165938 0.000091996 -0.000011638 12 1 -0.000011055 -0.000003961 0.000001133 13 1 -0.000020713 0.000004744 -0.000005548 14 1 -0.000020128 0.000015865 -0.000002807 15 6 -0.000621996 -0.000149942 0.000233858 16 1 -0.000052800 -0.000008829 0.000020305 17 1 -0.000074675 -0.000032154 0.000033226 18 1 -0.000058233 0.000017720 0.000012187 19 6 0.000172387 0.000212166 0.000136889 20 1 0.000015628 0.000034816 0.000036626 21 6 0.000321363 -0.000117102 -0.000241804 22 1 0.000049705 -0.000025744 -0.000033572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621996 RMS 0.000166462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.014493829 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17680 NET REACTION COORDINATE UP TO THIS POINT = 8.66306 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363429 1.592717 0.197055 2 6 0 -1.125785 1.085628 0.361755 3 1 0 0.582151 2.463206 0.857643 4 1 0 -1.692651 1.659810 1.126364 5 6 0 -1.313909 -0.384342 0.625346 6 6 0 1.486818 0.601941 0.356526 7 8 0 -1.195915 -0.965714 1.677238 8 8 0 2.301675 0.573890 1.247010 9 8 0 1.518129 -0.293162 -0.686077 10 8 0 -1.700621 -1.019405 -0.528920 11 6 0 2.565327 -1.302058 -0.635417 12 1 0 3.545721 -0.815730 -0.612859 13 1 0 2.424453 -1.929161 0.250960 14 1 0 2.402100 -1.856830 -1.565007 15 6 0 -1.830480 -2.466112 -0.468660 16 1 0 -2.467901 -2.689221 -1.330348 17 1 0 -0.831203 -2.898501 -0.577381 18 1 0 -2.292018 -2.776592 0.475430 19 6 0 -0.053957 1.983966 -1.219217 20 1 0 0.539581 2.425724 -1.983766 21 6 0 -1.322511 1.570694 -1.073549 22 1 0 -2.205042 1.527929 -1.667098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581779 0.000000 3 H 1.114436 2.249594 0.000000 4 H 2.257339 1.111597 2.427422 0.000000 5 C 2.627863 1.505219 3.428927 2.138463 0.000000 6 C 1.506343 2.657005 2.129284 3.438133 2.981458 7 O 3.341866 2.437913 3.948513 2.728294 1.207640 8 O 2.428417 3.576735 2.584160 4.141065 3.791718 9 O 2.381133 3.160585 3.294950 4.172308 3.122272 10 O 3.407422 2.356884 4.388871 3.149321 1.373018 11 C 3.731098 4.507739 4.509926 5.477857 4.180933 12 H 4.072292 5.136926 4.657956 6.049276 5.033414 13 H 4.080974 4.658907 4.801565 5.531508 4.062263 14 H 4.377262 4.981611 5.276757 6.031353 4.557915 15 C 4.661599 3.714976 5.646065 4.425645 2.407791 16 H 5.355781 4.349021 6.374766 5.054753 3.235568 17 H 4.711469 4.103905 5.727544 4.941967 2.828524 18 H 5.120523 4.036059 5.988524 4.523784 2.588828 19 C 1.527454 2.110758 2.224332 2.879609 3.255576 20 H 2.341135 3.173448 2.841975 3.904151 4.259033 21 C 2.111235 1.527772 2.855489 2.232614 2.590075 22 H 3.174321 2.340229 3.875243 2.843127 3.115477 6 7 8 9 10 6 C 0.000000 7 O 3.376224 0.000000 8 O 1.207369 3.845597 0.000000 9 O 1.374485 3.661096 2.258882 0.000000 10 O 3.684094 2.263789 4.659495 3.303405 0.000000 11 C 2.402571 4.428143 2.670623 1.455012 4.276628 12 H 2.681153 5.267842 2.633972 2.095129 5.250965 13 H 2.701255 4.008686 2.696748 2.091877 4.295591 14 H 3.252013 4.924627 3.718323 1.999745 4.313592 15 C 4.593294 2.694205 5.409236 3.997770 1.453773 16 H 5.414527 3.692425 6.327679 4.695170 2.004817 17 H 4.300988 2.991986 5.020042 3.509839 2.071047 18 H 5.070328 2.434145 5.737864 4.694012 2.108596 19 C 2.601335 4.288839 3.690473 2.817980 3.494031 20 H 3.114547 5.283631 4.119729 3.167633 4.359358 21 C 3.297867 3.743825 4.417390 3.419552 2.673613 22 H 4.310724 4.291990 5.450937 4.259200 2.835278 11 12 13 14 15 11 C 0.000000 12 H 1.094621 0.000000 13 H 1.094883 1.800876 0.000000 14 H 1.094784 1.816134 1.817545 0.000000 15 C 4.550379 5.625663 4.348634 4.414514 0.000000 16 H 5.266929 6.339433 5.197437 4.946196 1.094802 17 H 3.753454 4.847335 3.496436 3.537617 1.094227 18 H 5.196348 6.253683 4.797251 5.200393 1.095774 19 C 4.242573 4.600397 4.859681 4.572035 4.850007 20 H 4.451747 4.628530 5.245166 4.688775 5.642942 21 C 4.853859 5.441226 5.295568 5.085487 4.113360 22 H 5.641774 6.298844 6.087909 5.717760 4.186754 16 17 18 19 20 16 H 0.000000 17 H 1.813708 0.000000 18 H 1.816426 1.804786 0.000000 19 C 5.261004 4.985434 5.526632 0.000000 20 H 5.969470 5.674887 6.413244 1.063942 0.000000 21 C 4.418682 4.523414 4.715738 1.342103 2.242088 22 H 4.238732 4.761113 4.809043 2.244044 2.905043 21 22 21 C 0.000000 22 H 1.064421 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1762533 0.8395630 0.6736624 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7815213310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000494 -0.000055 0.000125 Rot= 1.000000 0.000029 0.000018 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204185720153 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=2.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.53D-05 Max=5.99D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.50D-07 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.97D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.69D-08 NDo= 69 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 -0.000036926 0.000093463 0.000151004 2 6 0.000021637 -0.000131857 -0.000198803 3 1 -0.000020649 -0.000006515 0.000021687 4 1 -0.000014581 -0.000021055 -0.000034601 5 6 0.000124116 -0.000163863 -0.000144869 6 6 0.000032813 0.000146005 0.000113974 7 8 0.000608048 -0.000165685 -0.000280335 8 8 0.000109885 0.000190455 0.000082987 9 8 -0.000042800 0.000238960 0.000105164 10 8 -0.000367644 -0.000229721 0.000011180 11 6 -0.000126347 0.000090348 0.000004723 12 1 -0.000008400 -0.000000950 0.000003288 13 1 -0.000016128 0.000004013 -0.000004291 14 1 -0.000014546 0.000015162 -0.000001854 15 6 -0.000584258 -0.000127157 0.000206728 16 1 -0.000048814 -0.000008211 0.000017308 17 1 -0.000067939 -0.000027099 0.000029978 18 1 -0.000054707 0.000015481 0.000010304 19 6 0.000154942 0.000185054 0.000123832 20 1 0.000013970 0.000030459 0.000033432 21 6 0.000292803 -0.000104623 -0.000220503 22 1 0.000045524 -0.000022667 -0.000030332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608048 RMS 0.000157776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 43 Maximum DWI gradient std dev = 0.014492071 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17680 NET REACTION COORDINATE UP TO THIS POINT = 8.83986 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362870 1.594499 0.200207 2 6 0 -1.125482 1.082753 0.357720 3 1 0 0.577643 2.463150 0.864227 4 1 0 -1.697490 1.655722 1.119590 5 6 0 -1.311325 -0.387290 0.622075 6 6 0 1.487521 0.604919 0.358887 7 8 0 -1.186043 -0.968635 1.673200 8 8 0 2.303475 0.577035 1.248258 9 8 0 1.517440 -0.289636 -0.684287 10 8 0 -1.706872 -1.022707 -0.529014 11 6 0 2.562985 -1.300155 -0.635132 12 1 0 3.544188 -0.815521 -0.611706 13 1 0 2.420869 -1.928432 0.250219 14 1 0 2.398937 -1.853246 -1.565597 15 6 0 -1.842818 -2.468758 -0.464615 16 1 0 -2.480202 -2.691438 -1.326442 17 1 0 -0.845534 -2.906356 -0.570538 18 1 0 -2.306953 -2.774065 0.479864 19 6 0 -0.050038 1.987929 -1.216825 20 1 0 0.544956 2.434315 -1.977538 21 6 0 -1.317270 1.568302 -1.078042 22 1 0 -2.196693 1.522199 -1.675960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581736 0.000000 3 H 1.114273 2.250040 0.000000 4 H 2.257011 1.111725 2.427629 0.000000 5 C 2.628381 1.505140 3.428096 2.137882 0.000000 6 C 1.506415 2.656335 2.129851 3.439062 2.981155 7 O 3.337438 2.437693 3.942356 2.730441 1.207692 8 O 2.428908 3.578626 2.585229 4.145822 3.793258 9 O 2.380195 3.155039 3.295291 4.168233 3.117375 10 O 3.415459 2.357387 4.394465 3.145150 1.373033 11 C 3.730592 4.502088 4.511333 5.474295 4.174227 12 H 4.072860 5.133133 4.661379 6.048109 5.028082 13 H 4.080306 4.653536 4.802132 5.528366 4.054955 14 H 4.376138 4.974010 5.277540 6.025263 4.549833 15 C 4.670879 3.715378 5.652271 4.420652 2.407466 16 H 5.364976 4.349274 6.381161 5.049110 3.236061 17 H 4.723557 4.105244 5.737210 4.939121 2.825771 18 H 5.127428 4.035571 5.991415 4.517046 2.590019 19 C 1.527501 2.110715 2.224993 2.878072 3.257923 20 H 2.341158 3.173408 2.842099 3.902176 4.262068 21 C 2.111274 1.527729 2.857246 2.231994 2.591288 22 H 3.174365 2.340184 3.877484 2.842910 3.116246 6 7 8 9 10 6 C 0.000000 7 O 3.369189 0.000000 8 O 1.207286 3.840106 0.000000 9 O 1.374532 3.650699 2.259138 0.000000 10 O 3.693465 2.263611 4.669128 3.310240 0.000000 11 C 2.402916 4.415146 2.671768 1.454898 4.280177 12 H 2.681339 5.255410 2.634017 2.095121 5.255796 13 H 2.702002 3.994483 2.699486 2.091683 4.297183 14 H 3.252214 4.911662 3.719296 1.999655 4.315317 15 C 4.606171 2.692949 5.422411 4.011005 1.453854 16 H 5.426705 3.693338 6.339997 4.707669 2.004643 17 H 4.316947 2.984136 5.035702 3.527578 2.071657 18 H 5.082343 2.437226 5.751205 4.706763 2.108361 19 C 2.599937 4.287659 3.688670 2.815650 3.504584 20 H 3.113519 5.282453 4.116751 3.168301 4.372637 21 C 3.295410 3.744677 4.416343 3.412120 2.677041 22 H 4.307603 4.294478 5.449395 4.249817 2.834071 11 12 13 14 15 11 C 0.000000 12 H 1.094613 0.000000 13 H 1.094887 1.800926 0.000000 14 H 1.094800 1.816145 1.817505 0.000000 15 C 4.561339 5.636902 4.356830 4.425325 0.000000 16 H 5.277055 6.350054 5.204664 4.956385 1.094802 17 H 3.768562 4.862402 3.507045 3.553277 1.094206 18 H 5.208832 6.266042 4.808340 5.213177 1.095752 19 C 4.240018 4.598256 4.857518 4.568779 4.862298 20 H 4.452051 4.628426 5.245523 4.689362 5.659552 21 C 4.845678 5.434507 5.288205 5.074928 4.117080 22 H 5.630590 6.289300 6.077738 5.703124 4.185729 16 17 18 19 20 16 H 0.000000 17 H 1.813758 0.000000 18 H 1.816475 1.804603 0.000000 19 C 5.273915 5.000453 5.536154 0.000000 20 H 5.987391 5.695251 6.426463 1.063938 0.000000 21 C 4.422612 4.527987 4.718336 1.342097 2.242088 22 H 4.237603 4.760220 4.808078 2.244067 2.905090 21 22 21 C 0.000000 22 H 1.064432 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1781522 0.8383586 0.6728020 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7481937965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000470 -0.000042 0.000124 Rot= 1.000000 0.000028 0.000022 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204249719195 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.51D-05 Max=5.92D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=4.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.98D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.69D-08 NDo= 69 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 -0.000036800 0.000078980 0.000135525 2 6 0.000017576 -0.000122202 -0.000181961 3 1 -0.000019172 -0.000006395 0.000019154 4 1 -0.000013179 -0.000019561 -0.000031685 5 6 0.000112616 -0.000157180 -0.000134513 6 6 0.000030969 0.000132207 0.000107010 7 8 0.000602416 -0.000164516 -0.000290096 8 8 0.000111948 0.000198023 0.000070004 9 8 -0.000038613 0.000196107 0.000117048 10 8 -0.000392831 -0.000191123 0.000022237 11 6 -0.000093063 0.000087147 0.000020932 12 1 -0.000006239 0.000001323 0.000005304 13 1 -0.000012341 0.000003393 -0.000002971 14 1 -0.000009851 0.000014331 -0.000000738 15 6 -0.000551575 -0.000106257 0.000180933 16 1 -0.000045555 -0.000007316 0.000014677 17 1 -0.000062187 -0.000022872 0.000026677 18 1 -0.000051616 0.000013517 0.000008708 19 6 0.000138724 0.000160439 0.000111046 20 1 0.000012483 0.000026590 0.000030194 21 6 0.000264960 -0.000094561 -0.000200150 22 1 0.000041331 -0.000020074 -0.000027334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602416 RMS 0.000150494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 45 Maximum DWI gradient std dev = 0.014461400 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17680 NET REACTION COORDINATE UP TO THIS POINT = 9.01666 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362269 1.596089 0.203193 2 6 0 -1.125230 1.079945 0.353822 3 1 0 0.573212 2.463020 0.870430 4 1 0 -1.702146 1.651691 1.113073 5 6 0 -1.308824 -0.390190 0.618790 6 6 0 1.488226 0.607783 0.361221 7 8 0 -1.175698 -0.971759 1.668879 8 8 0 2.305416 0.580489 1.249371 9 8 0 1.516795 -0.286597 -0.682209 10 8 0 -1.713861 -1.025641 -0.529002 11 6 0 2.561197 -1.298221 -0.634469 12 1 0 3.542972 -0.814811 -0.609972 13 1 0 2.417986 -1.927784 0.249797 14 1 0 2.396761 -1.849649 -1.565868 15 6 0 -1.855152 -2.471086 -0.460891 16 1 0 -2.492360 -2.693411 -1.322940 17 1 0 -0.859665 -2.913357 -0.564103 18 1 0 -2.321739 -2.771685 0.483858 19 6 0 -0.046328 1.991568 -1.214567 20 1 0 0.550055 2.442296 -1.971617 21 6 0 -1.312275 1.566003 -1.082353 22 1 0 -2.188707 1.516803 -1.684422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581691 0.000000 3 H 1.114124 2.250442 0.000000 4 H 2.256720 1.111839 2.427836 0.000000 5 C 2.628797 1.505062 3.427271 2.137357 0.000000 6 C 1.506487 2.655777 2.130364 3.439986 2.980903 7 O 3.332779 2.437501 3.936231 2.732866 1.207738 8 O 2.429352 3.580614 2.586126 4.150495 3.795073 9 O 2.379364 3.149777 3.295668 4.164322 3.112467 10 O 3.423433 2.357829 4.399985 3.140804 1.373055 11 C 3.730147 4.496904 4.512620 5.471013 4.168002 12 H 4.073150 5.129436 4.664251 6.046800 5.022956 13 H 4.079929 4.648831 4.802867 5.525701 4.048390 14 H 4.375139 4.967107 5.278256 6.019729 4.542478 15 C 4.679730 3.715692 5.658160 4.415661 2.407139 16 H 5.373806 4.349573 6.387283 5.043660 3.236650 17 H 4.734656 4.106042 5.745995 4.935824 2.822651 18 H 5.134211 4.035295 5.994358 4.510661 2.591472 19 C 1.527546 2.110671 2.225603 2.876657 3.260040 20 H 2.341181 3.173366 2.842217 3.900356 4.264812 21 C 2.111310 1.527690 2.858857 2.231420 2.592410 22 H 3.174406 2.340142 3.879535 2.842694 3.116986 6 7 8 9 10 6 C 0.000000 7 O 3.361757 0.000000 8 O 1.207209 3.834529 0.000000 9 O 1.374582 3.639584 2.259372 0.000000 10 O 3.703233 2.263449 4.679407 3.317649 0.000000 11 C 2.403230 4.401860 2.672794 1.454799 4.285038 12 H 2.681225 5.242484 2.633546 2.095142 5.261683 13 H 2.702955 3.980243 2.702452 2.091476 4.300296 14 H 3.252395 4.898646 3.720145 1.999581 4.318714 15 C 4.618818 2.691758 5.435755 4.023805 1.453931 16 H 5.438689 3.694409 6.352468 4.719810 2.004458 17 H 4.332118 2.975884 5.051077 3.544204 2.072283 18 H 5.094279 2.440782 5.764863 4.719080 2.108097 19 C 2.598620 4.286145 3.686846 2.813680 3.514857 20 H 3.112513 5.280834 4.113682 3.169230 4.385550 21 C 3.293160 3.745419 4.415412 3.405273 2.680315 22 H 4.304743 4.296947 5.448024 4.241159 2.832754 11 12 13 14 15 11 C 0.000000 12 H 1.094608 0.000000 13 H 1.094890 1.800974 0.000000 14 H 1.094813 1.816157 1.817469 0.000000 15 C 4.572733 5.648471 4.365772 4.436882 0.000000 16 H 5.287626 6.361029 5.212598 4.967338 1.094801 17 H 3.783638 4.877419 3.518065 3.569218 1.094190 18 H 5.221572 6.278587 4.819953 5.226449 1.095725 19 C 4.237737 4.596126 4.855772 4.565856 4.873926 20 H 4.452430 4.628215 5.246088 4.689962 5.675266 21 C 4.838200 5.428153 5.281668 5.065315 4.120561 22 H 5.620352 6.280367 6.068607 5.689777 4.184680 16 17 18 19 20 16 H 0.000000 17 H 1.813809 0.000000 18 H 1.816524 1.804426 0.000000 19 C 5.286193 5.014271 5.545334 0.000000 20 H 6.004378 5.714143 6.439112 1.063933 0.000000 21 C 4.426408 4.531899 4.720972 1.342091 2.242088 22 H 4.236599 4.758969 4.807314 2.244093 2.905140 21 22 21 C 0.000000 22 H 1.064444 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1801728 0.8371056 0.6718828 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7135568492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000449 -0.000031 0.000123 Rot= 1.000000 0.000027 0.000025 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204310259783 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=2.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.50D-05 Max=5.93D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=4.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.48D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.98D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.68D-08 NDo= 69 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 -0.000035924 0.000066869 0.000121125 2 6 0.000014650 -0.000113951 -0.000165753 3 1 -0.000017752 -0.000006044 0.000016884 4 1 -0.000011913 -0.000018196 -0.000028795 5 6 0.000103508 -0.000151929 -0.000124669 6 6 0.000030041 0.000120910 0.000100325 7 8 0.000595045 -0.000164384 -0.000299486 8 8 0.000113532 0.000205681 0.000058033 9 8 -0.000034112 0.000159343 0.000126988 10 8 -0.000409598 -0.000156584 0.000032053 11 6 -0.000065592 0.000082688 0.000036731 12 1 -0.000004537 0.000002939 0.000007172 13 1 -0.000009294 0.000002872 -0.000001609 14 1 -0.000005963 0.000013404 0.000000493 15 6 -0.000523391 -0.000087358 0.000156959 16 1 -0.000042951 -0.000006228 0.000012410 17 1 -0.000057331 -0.000019385 0.000023408 18 1 -0.000048873 0.000011827 0.000007388 19 6 0.000123778 0.000138586 0.000098878 20 1 0.000011154 0.000023229 0.000027027 21 6 0.000238300 -0.000086397 -0.000180960 22 1 0.000037224 -0.000017893 -0.000024603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595045 RMS 0.000144403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.014464616 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17681 NET REACTION COORDINATE UP TO THIS POINT = 9.19347 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361639 1.597504 0.205992 2 6 0 -1.125012 1.077208 0.350092 3 1 0 0.568885 2.462851 0.876214 4 1 0 -1.706582 1.647714 1.106868 5 6 0 -1.306388 -0.393044 0.615507 6 6 0 1.488944 0.610548 0.363507 7 8 0 -1.164953 -0.975094 1.664287 8 8 0 2.307489 0.584252 1.250343 9 8 0 1.516207 -0.284021 -0.679864 10 8 0 -1.721467 -1.028203 -0.528889 11 6 0 2.559910 -1.296302 -0.633403 12 1 0 3.542051 -0.813707 -0.607653 13 1 0 2.415709 -1.927216 0.249743 14 1 0 2.395483 -1.846112 -1.565771 15 6 0 -1.867469 -2.473092 -0.457511 16 1 0 -2.504435 -2.695075 -1.319827 17 1 0 -0.873614 -2.919571 -0.558178 18 1 0 -2.336327 -2.769441 0.487420 19 6 0 -0.042857 1.994879 -1.212460 20 1 0 0.554830 2.449655 -1.966046 21 6 0 -1.307562 1.563792 -1.086447 22 1 0 -2.181147 1.511725 -1.692420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581645 0.000000 3 H 1.113990 2.250799 0.000000 4 H 2.256466 1.111941 2.428044 0.000000 5 C 2.629125 1.504987 3.426478 2.136887 0.000000 6 C 1.506556 2.655319 2.130822 3.440885 2.980702 7 O 3.327968 2.437345 3.930231 2.735544 1.207777 8 O 2.429749 3.582669 2.586860 4.155033 3.797134 9 O 2.378635 3.144804 3.296074 4.160575 3.107558 10 O 3.431285 2.358203 4.405392 3.136312 1.373084 11 C 3.729758 4.492156 4.513796 5.467973 4.162200 12 H 4.073203 5.125847 4.666627 6.045356 5.018012 13 H 4.079800 4.644711 4.803740 5.523412 4.042459 14 H 4.374261 4.960869 5.278912 6.014712 4.535772 15 C 4.688167 3.715925 5.663760 4.410693 2.406820 16 H 5.382261 4.349892 6.393128 5.038377 3.237311 17 H 4.744868 4.106385 5.754020 4.932171 2.819249 18 H 5.140859 4.035202 5.997357 4.504615 2.593153 19 C 1.527589 2.110627 2.226159 2.875376 3.261924 20 H 2.341204 3.173322 2.842326 3.898705 4.267258 21 C 2.111343 1.527655 2.860314 2.230895 2.593425 22 H 3.174443 2.340103 3.881391 2.842485 3.117672 6 7 8 9 10 6 C 0.000000 7 O 3.354022 0.000000 8 O 1.207138 3.828937 0.000000 9 O 1.374635 3.627843 2.259585 0.000000 10 O 3.713303 2.263305 4.690220 3.325528 0.000000 11 C 2.403513 4.388297 2.673705 1.454712 4.291036 12 H 2.680840 5.229115 2.632600 2.095191 5.268476 13 H 2.704086 3.965931 2.705621 2.091258 4.304732 14 H 3.252554 4.885555 3.720875 1.999521 4.323584 15 C 4.631244 2.690642 5.449256 4.036178 1.454000 16 H 5.450490 3.695603 6.365090 4.731627 2.004267 17 H 4.346599 2.967358 5.066255 3.559800 2.072917 18 H 5.106112 2.444752 5.778783 4.730950 2.107806 19 C 2.597394 4.284333 3.685021 2.812067 3.524773 20 H 3.111544 5.278815 4.110559 3.170410 4.398005 21 C 3.291123 3.746040 4.414598 3.399029 2.683398 22 H 4.302154 4.299349 5.446825 4.233249 2.831315 11 12 13 14 15 11 C 0.000000 12 H 1.094606 0.000000 13 H 1.094894 1.801021 0.000000 14 H 1.094823 1.816169 1.817437 0.000000 15 C 4.584480 5.660301 4.375363 4.449057 0.000000 16 H 5.298616 6.372341 5.221204 4.978998 1.094801 17 H 3.798651 4.892362 3.529469 3.585325 1.094178 18 H 5.234455 6.291217 4.831944 5.240053 1.095694 19 C 4.235749 4.594073 4.854422 4.563282 4.884867 20 H 4.452919 4.627986 5.246866 4.690612 5.690049 21 C 4.831431 5.422222 5.275916 5.056653 4.123771 22 H 5.611074 6.272109 6.060478 5.677733 4.183559 16 17 18 19 20 16 H 0.000000 17 H 1.813859 0.000000 18 H 1.816571 1.804257 0.000000 19 C 5.297788 5.026933 5.554128 0.000000 20 H 6.020378 5.731591 6.451144 1.063929 0.000000 21 C 4.430002 4.535186 4.723592 1.342086 2.242087 22 H 4.235624 4.757366 4.806679 2.244122 2.905194 21 22 21 C 0.000000 22 H 1.064455 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1823016 0.8358178 0.6709105 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6780075600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000430 -0.000021 0.000124 Rot= 1.000000 0.000026 0.000028 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204367886309 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=2.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.48D-05 Max=5.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.47D-06 Max=4.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.98D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.68D-08 NDo= 69 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 -0.000034548 0.000056873 0.000107935 2 6 0.000012667 -0.000107030 -0.000150426 3 1 -0.000016419 -0.000005548 0.000014876 4 1 -0.000010785 -0.000016981 -0.000025999 5 6 0.000096392 -0.000147768 -0.000115587 6 6 0.000029884 0.000111731 0.000093923 7 8 0.000586102 -0.000165034 -0.000308203 8 8 0.000114782 0.000213202 0.000046931 9 8 -0.000029401 0.000128159 0.000135142 10 8 -0.000419425 -0.000126248 0.000040589 11 6 -0.000043323 0.000077293 0.000051850 12 1 -0.000003232 0.000003993 0.000008883 13 1 -0.000006910 0.000002426 -0.000000235 14 1 -0.000002794 0.000012422 0.000001784 15 6 -0.000499074 -0.000070493 0.000135121 16 1 -0.000040916 -0.000005029 0.000010491 17 1 -0.000053254 -0.000016528 0.000020240 18 1 -0.000046404 0.000010390 0.000006317 19 6 0.000110112 0.000119592 0.000087599 20 1 0.000009963 0.000020343 0.000024024 21 6 0.000213291 -0.000079710 -0.000163124 22 1 0.000033291 -0.000016053 -0.000022131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586102 RMS 0.000139291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 17 Maximum DWI gradient std dev = 0.014557164 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 9.37029 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360992 1.598765 0.208594 2 6 0 -1.124810 1.074541 0.346551 3 1 0 0.564678 2.462670 0.881562 4 1 0 -1.710771 1.643785 1.101018 5 6 0 -1.304001 -0.395858 0.612238 6 6 0 1.489685 0.613234 0.365729 7 8 0 -1.153886 -0.978641 1.659441 8 8 0 2.309687 0.588321 1.251169 9 8 0 1.515686 -0.281875 -0.677281 10 8 0 -1.729568 -1.030401 -0.528683 11 6 0 2.559061 -1.294437 -0.631923 12 1 0 3.541396 -0.812316 -0.604754 13 1 0 2.413935 -1.926728 0.250090 14 1 0 2.395001 -1.842700 -1.565276 15 6 0 -1.879755 -2.474782 -0.454482 16 1 0 -2.516484 -2.696387 -1.317070 17 1 0 -0.887401 -2.925075 -0.552838 18 1 0 -2.350674 -2.767317 0.490573 19 6 0 -0.039643 1.997871 -1.210510 20 1 0 0.559246 2.456406 -1.960851 21 6 0 -1.303153 1.561662 -1.090303 22 1 0 -2.174053 1.506947 -1.699915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581598 0.000000 3 H 1.113870 2.251113 0.000000 4 H 2.256247 1.112029 2.428251 0.000000 5 C 2.629382 1.504916 3.425738 2.136471 0.000000 6 C 1.506622 2.654949 2.131228 3.441744 2.980556 7 O 3.323076 2.437228 3.924434 2.738444 1.207810 8 O 2.430097 3.584761 2.587441 4.159403 3.799419 9 O 2.378002 3.140113 3.296503 4.156986 3.102658 10 O 3.438973 2.358505 4.410658 3.131700 1.373118 11 C 3.729423 4.487803 4.514871 5.465135 4.156757 12 H 4.073060 5.122372 4.668567 6.043786 5.013221 13 H 4.079877 4.641082 4.804719 5.521399 4.037049 14 H 4.373498 4.955244 5.279518 6.010163 4.529629 15 C 4.696211 3.716085 5.669101 4.405761 2.406514 16 H 5.390348 4.350206 6.398704 5.033231 3.238021 17 H 4.754302 4.106359 5.761409 4.928251 2.815652 18 H 5.147360 4.035264 6.000410 4.498882 2.595023 19 C 1.527629 2.110584 2.226659 2.874232 3.263579 20 H 2.341227 3.173280 2.842425 3.897227 4.269413 21 C 2.111371 1.527627 2.861618 2.230422 2.594327 22 H 3.174475 2.340067 3.883050 2.842285 3.118287 6 7 8 9 10 6 C 0.000000 7 O 3.346076 0.000000 8 O 1.207074 3.823400 0.000000 9 O 1.374688 3.615572 2.259778 0.000000 10 O 3.723587 2.263178 4.701459 3.333774 0.000000 11 C 2.403765 4.374477 2.674510 1.454638 4.297990 12 H 2.680215 5.215354 2.631225 2.095264 5.276023 13 H 2.705369 3.951517 2.708967 2.091031 4.310280 14 H 3.252690 4.872370 3.721492 1.999476 4.329715 15 C 4.643460 2.689609 5.462900 4.048148 1.454063 16 H 5.462125 3.696883 6.377860 4.743163 2.004071 17 H 4.360497 2.958681 5.081315 3.574467 2.073552 18 H 5.117819 2.449064 5.792908 4.742367 2.107494 19 C 2.596266 4.282263 3.683212 2.810805 3.534284 20 H 3.110623 5.276446 4.107415 3.171831 4.409944 21 C 3.289299 3.746533 4.413898 3.393386 2.686268 22 H 4.299836 4.301647 5.445797 4.226090 2.829751 11 12 13 14 15 11 C 0.000000 12 H 1.094606 0.000000 13 H 1.094897 1.801067 0.000000 14 H 1.094831 1.816181 1.817408 0.000000 15 C 4.596498 5.672324 4.385495 4.461719 0.000000 16 H 5.309995 6.383967 5.230431 4.991300 1.094802 17 H 3.813572 4.907208 3.541216 3.601490 1.094169 18 H 5.247368 6.303830 4.844164 5.253843 1.095660 19 C 4.234067 4.592160 4.853440 4.561067 4.895121 20 H 4.453553 4.627825 5.247857 4.691352 5.703902 21 C 4.825361 5.416751 5.270889 5.048923 4.126696 22 H 5.602743 6.264561 6.053287 5.666967 4.182330 16 17 18 19 20 16 H 0.000000 17 H 1.813908 0.000000 18 H 1.816617 1.804097 0.000000 19 C 5.308687 5.038514 5.562514 0.000000 20 H 6.035383 5.747663 6.462539 1.063924 0.000000 21 C 4.433349 4.537899 4.726154 1.342082 2.242087 22 H 4.234602 4.755426 4.806118 2.244154 2.905252 21 22 21 C 0.000000 22 H 1.064466 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1845247 0.8345077 0.6698904 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6418656055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000414 -0.000014 0.000124 Rot= 1.000000 0.000025 0.000031 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204423058736 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=2.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.46D-05 Max=5.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.45D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.98D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.68D-08 NDo= 69 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 -0.000032812 0.000048650 0.000096062 2 6 0.000011433 -0.000101215 -0.000136221 3 1 -0.000015189 -0.000004984 0.000013119 4 1 -0.000009777 -0.000015912 -0.000023358 5 6 0.000090865 -0.000144476 -0.000107384 6 6 0.000030334 0.000104363 0.000087868 7 8 0.000575805 -0.000166188 -0.000316013 8 8 0.000115776 0.000220365 0.000036574 9 8 -0.000024659 0.000101955 0.000141689 10 8 -0.000423698 -0.000100020 0.000047849 11 6 -0.000025597 0.000071269 0.000066048 12 1 -0.000002258 0.000004599 0.000010432 13 1 -0.000005099 0.000002038 0.000001114 14 1 -0.000000245 0.000011415 0.000003081 15 6 -0.000477978 -0.000055637 0.000115574 16 1 -0.000039356 -0.000003788 0.000008895 17 1 -0.000049843 -0.000014203 0.000017223 18 1 -0.000044146 0.000009183 0.000005466 19 6 0.000097693 0.000103328 0.000077397 20 1 0.000008874 0.000017905 0.000021259 21 6 0.000190254 -0.000074146 -0.000146759 22 1 0.000029622 -0.000014501 -0.000019915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575805 RMS 0.000134960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.014776351 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17682 NET REACTION COORDINATE UP TO THIS POINT = 9.54711 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360339 1.599891 0.210996 2 6 0 -1.124612 1.071938 0.343211 3 1 0 0.560602 2.462498 0.886477 4 1 0 -1.714699 1.639893 1.095543 5 6 0 -1.301649 -0.398637 0.608991 6 6 0 1.490456 0.615859 0.367875 7 8 0 -1.142572 -0.982394 1.654357 8 8 0 2.312003 0.592683 1.251849 9 8 0 1.515237 -0.280118 -0.674488 10 8 0 -1.738051 -1.032256 -0.528392 11 6 0 2.558585 -1.292659 -0.630030 12 1 0 3.540975 -0.810736 -0.601295 13 1 0 2.412560 -1.926319 0.250856 14 1 0 2.395207 -1.839459 -1.564366 15 6 0 -1.892000 -2.476171 -0.451797 16 1 0 -2.528559 -2.697323 -1.314627 17 1 0 -0.901044 -2.929954 -0.548133 18 1 0 -2.364740 -2.765301 0.493355 19 6 0 -0.036696 2.000565 -1.208718 20 1 0 0.563288 2.462584 -1.956036 21 6 0 -1.299056 1.559610 -1.093910 22 1 0 -2.167445 1.502449 -1.706890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581548 0.000000 3 H 1.113764 2.251387 0.000000 4 H 2.256060 1.112106 2.428453 0.000000 5 C 2.629585 1.504849 3.425065 2.136106 0.000000 6 C 1.506683 2.654656 2.131585 3.442552 2.980468 7 O 3.318166 2.437151 3.918893 2.741531 1.207836 8 O 2.430399 3.586869 2.587878 4.163582 3.801903 9 O 2.377458 3.135692 3.296950 4.153545 3.097775 10 O 3.446467 2.358735 4.415763 3.126994 1.373157 11 C 3.729136 4.483799 4.515854 5.462456 4.151609 12 H 4.072762 5.119010 4.670135 6.042099 5.008556 13 H 4.080117 4.637850 4.805775 5.519568 4.032049 14 H 4.372840 4.950173 5.280080 6.006026 4.523958 15 C 4.703893 3.716181 5.674213 4.400873 2.406228 16 H 5.398084 4.350497 6.404025 5.028194 3.238761 17 H 4.763072 4.106046 5.768280 4.924146 2.811936 18 H 5.153706 4.035451 6.003504 4.493431 2.597043 19 C 1.527667 2.110543 2.227104 2.873221 3.265018 20 H 2.341251 3.173238 2.842514 3.895918 4.271293 21 C 2.111396 1.527603 2.862773 2.230002 2.595112 22 H 3.174504 2.340033 3.884519 2.842094 3.118820 6 7 8 9 10 6 C 0.000000 7 O 3.338006 0.000000 8 O 1.207016 3.817980 0.000000 9 O 1.374740 3.602868 2.259954 0.000000 10 O 3.734011 2.263067 4.713027 3.342295 0.000000 11 C 2.403987 4.360419 2.675217 1.454576 4.305720 12 H 2.679383 5.201255 2.629468 2.095359 5.284175 13 H 2.706776 3.936975 2.712465 2.090796 4.316729 14 H 3.252802 4.859076 3.722003 1.999444 4.336894 15 C 4.655483 2.688661 5.476670 4.059741 1.454118 16 H 5.473616 3.698217 6.390773 4.754466 2.003876 17 H 4.373915 2.949964 5.096330 3.588315 2.074182 18 H 5.129379 2.453646 5.807176 4.753337 2.107167 19 C 2.595236 4.279977 3.681428 2.809878 3.543368 20 H 3.109758 5.273781 4.104274 3.173482 4.421339 21 C 3.287683 3.746897 4.413307 3.388326 2.688921 22 H 4.297782 4.303811 5.444931 4.219662 2.828068 11 12 13 14 15 11 C 0.000000 12 H 1.094608 0.000000 13 H 1.094901 1.801113 0.000000 14 H 1.094836 1.816194 1.817382 0.000000 15 C 4.608706 5.684474 4.396054 4.474747 0.000000 16 H 5.321728 6.395882 5.240214 5.004176 1.094802 17 H 3.828377 4.921935 3.553257 3.617621 1.094163 18 H 5.260209 6.316333 4.856469 5.267684 1.095624 19 C 4.232693 4.590437 4.852796 4.559213 4.904717 20 H 4.454363 4.627804 5.249061 4.692218 5.716859 21 C 4.819960 5.411757 5.266515 5.042081 4.129336 22 H 5.595321 6.257734 6.046955 5.657425 4.180974 16 17 18 19 20 16 H 0.000000 17 H 1.813956 0.000000 18 H 1.816661 1.803944 0.000000 19 C 5.318905 5.049107 5.570487 0.000000 20 H 6.049427 5.762459 6.473303 1.063921 0.000000 21 C 4.436425 4.540095 4.728631 1.342078 2.242086 22 H 4.233481 4.753176 4.805590 2.244189 2.905312 21 22 21 C 0.000000 22 H 1.064477 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1868289 0.8331858 0.6688277 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6053791835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000402 -0.000008 0.000126 Rot= 1.000000 0.000024 0.000033 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204476155133 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.44D-05 Max=5.97D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.43D-06 Max=4.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.53D-07 Max=1.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.68D-08 NDo= 69 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 -0.000030909 0.000041941 0.000085508 2 6 0.000010767 -0.000096364 -0.000123240 3 1 -0.000014074 -0.000004411 0.000011594 4 1 -0.000008880 -0.000014985 -0.000020918 5 6 0.000086562 -0.000141770 -0.000100135 6 6 0.000031206 0.000098444 0.000082156 7 8 0.000564385 -0.000167619 -0.000322752 8 8 0.000116607 0.000226984 0.000026909 9 8 -0.000020059 0.000080109 0.000146853 10 8 -0.000423655 -0.000077646 0.000053928 11 6 -0.000011749 0.000064908 0.000079124 12 1 -0.000001543 0.000004858 0.000011815 13 1 -0.000003768 0.000001691 0.000002404 14 1 0.000001779 0.000010415 0.000004339 15 6 -0.000459493 -0.000042691 0.000098336 16 1 -0.000038169 -0.000002558 0.000007601 17 1 -0.000046984 -0.000012312 0.000014391 18 1 -0.000042045 0.000008172 0.000004803 19 6 0.000086471 0.000089592 0.000068354 20 1 0.000007876 0.000015858 0.000018785 21 6 0.000169402 -0.000069431 -0.000131913 22 1 0.000026272 -0.000013185 -0.000017942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564385 RMS 0.000131232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.015114501 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17683 NET REACTION COORDINATE UP TO THIS POINT = 9.72394 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359687 1.600902 0.213205 2 6 0 -1.124407 1.069393 0.340074 3 1 0 0.556660 2.462349 0.890978 4 1 0 -1.718365 1.636031 1.090448 5 6 0 -1.299322 -0.401388 0.605770 6 6 0 1.491263 0.618437 0.369936 7 8 0 -1.131082 -0.986343 1.649052 8 8 0 2.314431 0.597321 1.252382 9 8 0 1.514861 -0.278709 -0.671514 10 8 0 -1.746816 -1.033795 -0.528024 11 6 0 2.558418 -1.290992 -0.627737 12 1 0 3.540754 -0.809054 -0.597303 13 1 0 2.411485 -1.925986 0.252041 14 1 0 2.395996 -1.836424 -1.563043 15 6 0 -1.904192 -2.477281 -0.449438 16 1 0 -2.540703 -2.697875 -1.312448 17 1 0 -0.914560 -2.934291 -0.544088 18 1 0 -2.378491 -2.763382 0.495811 19 6 0 -0.034013 2.002989 -1.207076 20 1 0 0.566955 2.468242 -1.951588 21 6 0 -1.295267 1.557630 -1.097266 22 1 0 -2.161320 1.498208 -1.713348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581497 0.000000 3 H 1.113671 2.251623 0.000000 4 H 2.255901 1.112172 2.428647 0.000000 5 C 2.629750 1.504788 3.424471 2.135787 0.000000 6 C 1.506741 2.654428 2.131896 3.443305 2.980441 7 O 3.313289 2.437113 3.913645 2.744774 1.207856 8 O 2.430656 3.588978 2.588185 4.167563 3.804568 9 O 2.376993 3.131522 3.297413 4.150240 3.092916 10 O 3.453752 2.358895 4.420700 3.122215 1.373199 11 C 3.728894 4.480098 4.516757 5.459899 4.146696 12 H 4.072346 5.115757 4.671389 6.040305 5.003990 13 H 4.080481 4.634931 4.806881 5.517840 4.027358 14 H 4.372279 4.945591 5.280609 6.002243 4.518678 15 C 4.711245 3.716220 5.679124 4.396034 2.405964 16 H 5.405494 4.350751 6.409107 5.023235 3.239512 17 H 4.771287 4.105516 5.774740 4.919924 2.808169 18 H 5.159890 4.035734 6.006624 4.488228 2.599175 19 C 1.527702 2.110505 2.227496 2.872337 3.266258 20 H 2.341274 3.173199 2.842591 3.894771 4.272919 21 C 2.111417 1.527585 2.863785 2.229631 2.595785 22 H 3.174529 2.340003 3.885807 2.841915 3.119265 6 7 8 9 10 6 C 0.000000 7 O 3.329888 0.000000 8 O 1.206964 3.812728 0.000000 9 O 1.374790 3.589817 2.260114 0.000000 10 O 3.744511 2.262971 4.724840 3.351012 0.000000 11 C 2.404182 4.346147 2.675837 1.454525 4.314062 12 H 2.678375 5.186867 2.627374 2.095474 5.292797 13 H 2.708283 3.922289 2.716097 2.090552 4.323884 14 H 3.252890 4.845665 3.722417 1.999424 4.344924 15 C 4.667329 2.687798 5.490551 4.070990 1.454165 16 H 5.484988 3.699575 6.403827 4.765581 2.003682 17 H 4.386947 2.941300 5.111357 3.601450 2.074800 18 H 5.140773 2.458427 5.821533 4.763868 2.106828 19 C 2.594305 4.277515 3.679677 2.809267 3.552022 20 H 3.108954 5.270872 4.101151 3.175351 4.432192 21 C 3.286262 3.747135 4.412818 3.383819 2.691359 22 H 4.295979 4.305824 5.444217 4.213925 2.826278 11 12 13 14 15 11 C 0.000000 12 H 1.094611 0.000000 13 H 1.094905 1.801158 0.000000 14 H 1.094840 1.816208 1.817358 0.000000 15 C 4.621034 5.696690 4.406934 4.488032 0.000000 16 H 5.333777 6.408057 5.250486 5.017558 1.094803 17 H 3.843046 4.936526 3.565540 3.633643 1.094161 18 H 5.272890 6.328646 4.868730 5.281463 1.095586 19 C 4.231623 4.588939 4.852455 4.557713 4.913696 20 H 4.455372 4.627984 5.250477 4.693241 5.728980 21 C 4.815183 5.407241 5.262720 5.036067 4.131704 22 H 5.588749 6.251613 6.041391 5.649026 4.179485 16 17 18 19 20 16 H 0.000000 17 H 1.814003 0.000000 18 H 1.816702 1.803800 0.000000 19 C 5.328482 5.058819 5.578055 0.000000 20 H 6.062573 5.776097 6.483463 1.063917 0.000000 21 C 4.439227 4.541839 4.731006 1.342075 2.242086 22 H 4.232229 4.750645 4.805070 2.244226 2.905376 21 22 21 C 0.000000 22 H 1.064489 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1892022 0.8318607 0.6677270 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5687414841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000392 -0.000003 0.000129 Rot= 1.000000 0.000023 0.000035 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204527478174 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.42D-05 Max=5.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.42D-06 Max=4.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=1.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.68D-08 NDo= 69 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 -0.000028959 0.000036472 0.000076249 2 6 0.000010515 -0.000092289 -0.000111540 3 1 -0.000013076 -0.000003867 0.000010273 4 1 -0.000008079 -0.000014193 -0.000018708 5 6 0.000083173 -0.000139474 -0.000093831 6 6 0.000032368 0.000093699 0.000076874 7 8 0.000552065 -0.000169107 -0.000328352 8 8 0.000117276 0.000232914 0.000017860 9 8 -0.000015757 0.000061994 0.000150814 10 8 -0.000420354 -0.000058767 0.000058947 11 6 -0.000001131 0.000058443 0.000090937 12 1 -0.000001032 0.000004864 0.000013039 13 1 -0.000002831 0.000001375 0.000003602 14 1 0.000003366 0.000009447 0.000005521 15 6 -0.000443062 -0.000031529 0.000083336 16 1 -0.000037263 -0.000001379 0.000006587 17 1 -0.000044581 -0.000010764 0.000011764 18 1 -0.000040063 0.000007325 0.000004293 19 6 0.000076381 0.000078114 0.000060488 20 1 0.000006956 0.000014142 0.000016609 21 6 0.000150818 -0.000065355 -0.000118581 22 1 0.000023270 -0.000012064 -0.000016180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552065 RMS 0.000127957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.015544229 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17684 NET REACTION COORDINATE UP TO THIS POINT = 9.90078 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359042 1.601817 0.215234 2 6 0 -1.124189 1.066900 0.337134 3 1 0 0.552848 2.462229 0.895096 4 1 0 -1.721776 1.632188 1.085725 5 6 0 -1.297012 -0.404117 0.602575 6 6 0 1.492111 0.620983 0.371908 7 8 0 -1.119476 -0.990474 1.643544 8 8 0 2.316964 0.602219 1.252769 9 8 0 1.514559 -0.277606 -0.668385 10 8 0 -1.755778 -1.035048 -0.527585 11 6 0 2.558500 -1.289451 -0.625064 12 1 0 3.540698 -0.807340 -0.592811 13 1 0 2.410623 -1.925730 0.253633 14 1 0 2.397270 -1.833612 -1.561317 15 6 0 -1.916322 -2.478137 -0.447379 16 1 0 -2.552948 -2.698051 -1.310480 17 1 0 -0.927963 -2.938163 -0.540709 18 1 0 -2.391901 -2.761549 0.497993 19 6 0 -0.031582 2.005174 -1.205571 20 1 0 0.570257 2.473435 -1.947484 21 6 0 -1.291773 1.555719 -1.100380 22 1 0 -2.155661 1.494202 -1.719309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581445 0.000000 3 H 1.113591 2.251825 0.000000 4 H 2.255767 1.112228 2.428832 0.000000 5 C 2.629889 1.504732 3.423958 2.135508 0.000000 6 C 1.506793 2.654256 2.132165 3.444001 2.980477 7 O 3.308482 2.437113 3.908708 2.748142 1.207870 8 O 2.430870 3.591078 2.588372 4.171350 3.807398 9 O 2.376601 3.127579 3.297887 4.147057 3.088086 10 O 3.460824 2.358990 4.425464 3.117383 1.373245 11 C 3.728692 4.476652 4.517592 5.457429 4.141966 12 H 4.071843 5.112606 4.672387 6.038411 4.999497 13 H 4.080937 4.632246 4.808013 5.516147 4.022888 14 H 4.371805 4.941433 5.281109 5.998762 4.513713 15 C 4.718301 3.716212 5.683860 4.391245 2.405724 16 H 5.412610 4.350959 6.413971 5.018328 3.240260 17 H 4.779042 4.104832 5.780880 4.915642 2.804404 18 H 5.165907 4.036086 6.009750 4.483237 2.601385 19 C 1.527734 2.110470 2.227838 2.871570 3.267321 20 H 2.341298 3.173163 2.842655 3.893773 4.274318 21 C 2.111435 1.527571 2.864667 2.229306 2.596351 22 H 3.174550 2.339974 3.886929 2.841745 3.119621 6 7 8 9 10 6 C 0.000000 7 O 3.321783 0.000000 8 O 1.206918 3.807688 0.000000 9 O 1.374837 3.576497 2.260260 0.000000 10 O 3.755038 2.262890 4.736827 3.359858 0.000000 11 C 2.404350 4.331683 2.676380 1.454483 4.322872 12 H 2.677218 5.172237 2.624985 2.095607 5.301770 13 H 2.709871 3.907448 2.719847 2.090301 4.331572 14 H 3.252954 4.832134 3.722741 1.999415 4.353633 15 C 4.679017 2.687018 5.504526 4.081926 1.454206 16 H 5.496264 3.700934 6.417013 4.776552 2.003492 17 H 4.399676 2.932768 5.126443 3.613970 2.075403 18 H 5.151987 2.463343 5.835925 4.773975 2.106482 19 C 2.593465 4.274912 3.677959 2.808951 3.560262 20 H 3.108210 5.267764 4.098054 3.177425 4.442523 21 C 3.285022 3.747253 4.412420 3.379823 2.693597 22 H 4.294408 4.307676 5.443643 4.208831 2.824397 11 12 13 14 15 11 C 0.000000 12 H 1.094616 0.000000 13 H 1.094910 1.801203 0.000000 14 H 1.094841 1.816223 1.817336 0.000000 15 C 4.633420 5.708921 4.418034 4.501483 0.000000 16 H 5.346106 6.420464 5.261175 5.031385 1.094804 17 H 3.857563 4.950965 3.578011 3.649500 1.094160 18 H 5.285338 6.340703 4.880834 5.295090 1.095548 19 C 4.230847 4.587689 4.852386 4.556551 4.922111 20 H 4.456593 4.628406 5.252096 4.694439 5.740336 21 C 4.810979 5.403189 5.259427 5.030812 4.133820 22 H 5.582957 6.246166 6.036504 5.641674 4.177866 16 17 18 19 20 16 H 0.000000 17 H 1.814049 0.000000 18 H 1.816739 1.803665 0.000000 19 C 5.337473 5.067753 5.585238 0.000000 20 H 6.074904 5.788702 6.493057 1.063914 0.000000 21 C 4.441763 4.543189 4.733273 1.342072 2.242085 22 H 4.230835 4.747862 4.804545 2.244266 2.905441 21 22 21 C 0.000000 22 H 1.064500 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916343 0.8305391 0.6665923 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5321001100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000384 0.000000 0.000132 Rot= 1.000000 0.000023 0.000037 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204577263744 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.40D-05 Max=5.99D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.42D-06 Max=4.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=1.01D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=1.68D-08 NDo= 69 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 -0.000027060 0.000032008 0.000068204 2 6 0.000010543 -0.000088837 -0.000101100 3 1 -0.000012193 -0.000003379 0.000009140 4 1 -0.000007360 -0.000013518 -0.000016736 5 6 0.000080445 -0.000137434 -0.000088382 6 6 0.000033678 0.000089850 0.000071994 7 8 0.000539034 -0.000170464 -0.000332837 8 8 0.000117807 0.000238040 0.000009416 9 8 -0.000011852 0.000047042 0.000153756 10 8 -0.000414641 -0.000042975 0.000063052 11 6 0.000006835 0.000052068 0.000101419 12 1 -0.000000676 0.000004689 0.000014106 13 1 -0.000002205 0.000001085 0.000004685 14 1 0.000004597 0.000008533 0.000006605 15 6 -0.000428214 -0.000022006 0.000070428 16 1 -0.000036555 -0.000000274 0.000005827 17 1 -0.000042553 -0.000009489 0.000009351 18 1 -0.000038169 0.000006612 0.000003908 19 6 0.000067357 0.000068596 0.000053753 20 1 0.000006112 0.000012725 0.000014729 21 6 0.000134444 -0.000061768 -0.000106699 22 1 0.000020626 -0.000011106 -0.000014617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539034 RMS 0.000125011 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= -0.0000009167 Current lowest Hessian eigenvalue = 0.0000013650 Pt185 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.016025526 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17684 NET REACTION COORDINATE UP TO THIS POINT = 10.07763 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358408 1.602649 0.217097 2 6 0 -1.123951 1.064451 0.334380 3 1 0 0.549161 2.462143 0.898869 4 1 0 -1.724946 1.628356 1.081356 5 6 0 -1.294713 -0.406830 0.599405 6 6 0 1.493000 0.623508 0.373790 7 8 0 -1.107805 -0.994773 1.637847 8 8 0 2.319595 0.607355 1.253012 9 8 0 1.514324 -0.276770 -0.665123 10 8 0 -1.764870 -1.036048 -0.527082 11 6 0 2.558778 -1.288047 -0.622035 12 1 0 3.540776 -0.805647 -0.587853 13 1 0 2.409899 -1.925550 0.255611 14 1 0 2.398944 -1.831028 -1.559211 15 6 0 -1.928383 -2.478766 -0.445591 16 1 0 -2.565319 -2.697868 -1.308671 17 1 0 -0.941265 -2.941639 -0.537984 18 1 0 -2.404950 -2.759794 0.499950 19 6 0 -0.029388 2.007153 -1.204189 20 1 0 0.573216 2.478227 -1.943692 21 6 0 -1.288554 1.553872 -1.103263 22 1 0 -2.150437 1.490407 -1.724805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581391 0.000000 3 H 1.113521 2.251997 0.000000 4 H 2.255652 1.112275 2.429004 0.000000 5 C 2.630014 1.504681 3.423529 2.135265 0.000000 6 C 1.506841 2.654132 2.132397 3.444640 2.980578 7 O 3.303772 2.437148 3.904086 2.751609 1.207880 8 O 2.431046 3.593164 2.588454 4.174952 3.810380 9 O 2.376272 3.123840 3.298371 4.143979 3.083284 10 O 3.467684 2.359024 4.430058 3.112510 1.373294 11 C 3.728525 4.473418 4.518366 5.455020 4.137373 12 H 4.071278 5.109546 4.673174 6.036428 4.995058 13 H 4.081457 4.629731 4.809156 5.514440 4.018565 14 H 4.371407 4.937639 5.281588 5.995531 4.508999 15 C 4.725095 3.716162 5.688442 4.386503 2.405510 16 H 5.419465 4.351116 6.418639 5.013449 3.240996 17 H 4.786424 4.104042 5.786776 4.911342 2.800686 18 H 5.171756 4.036487 6.012863 4.478426 2.603643 19 C 1.527764 2.110438 2.228135 2.870908 3.268227 20 H 2.341322 3.173129 2.842708 3.892909 4.275518 21 C 2.111449 1.527562 2.865429 2.229023 2.596819 22 H 3.174569 2.339948 3.887899 2.841586 3.119891 6 7 8 9 10 6 C 0.000000 7 O 3.313739 0.000000 8 O 1.206877 3.802891 0.000000 9 O 1.374880 3.562971 2.260394 0.000000 10 O 3.765557 2.262821 4.748933 3.368779 0.000000 11 C 2.404494 4.317048 2.676856 1.454449 4.332027 12 H 2.675935 5.157404 2.622336 2.095756 5.310995 13 H 2.711525 3.892450 2.723705 2.090044 4.339645 14 H 3.252995 4.818484 3.722984 1.999416 4.362869 15 C 4.690560 2.686317 5.518579 4.092581 1.454240 16 H 5.507465 3.702276 6.430327 4.787417 2.003309 17 H 4.412171 2.924426 5.141618 3.625964 2.075987 18 H 5.163009 2.468338 5.850309 4.783672 2.106133 19 C 2.592712 4.272202 3.676275 2.808904 3.568115 20 H 3.107524 5.264502 4.094988 3.179690 4.452366 21 C 3.283947 3.747259 4.412105 3.376291 2.695653 22 H 4.293046 4.309365 5.443194 4.204320 2.822442 11 12 13 14 15 11 C 0.000000 12 H 1.094622 0.000000 13 H 1.094915 1.801249 0.000000 14 H 1.094840 1.816239 1.817315 0.000000 15 C 4.645811 5.721125 4.429269 4.515027 0.000000 16 H 5.358679 6.433077 5.272215 5.045601 1.094806 17 H 3.871916 4.965244 3.590617 3.665154 1.094162 18 H 5.297498 6.352454 4.892692 5.308497 1.095509 19 C 4.230349 4.586697 4.852555 4.555708 4.930023 20 H 4.458033 4.629098 5.253912 4.695826 5.751007 21 C 4.807291 5.399575 5.256565 5.026239 4.135708 22 H 5.577868 6.241349 6.032203 5.635265 4.176126 16 17 18 19 20 16 H 0.000000 17 H 1.814094 0.000000 18 H 1.816773 1.803538 0.000000 19 C 5.345941 5.076012 5.592063 0.000000 20 H 6.086511 5.800398 6.502132 1.063912 0.000000 21 C 4.444053 4.544202 4.735435 1.342069 2.242084 22 H 4.229295 4.744857 4.804010 2.244307 2.905509 21 22 21 C 0.000000 22 H 1.064511 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1941167 0.8292258 0.6654276 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4955658338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000378 0.000002 0.000136 Rot= 1.000000 0.000023 0.000038 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204625690465 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.38D-05 Max=6.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.41D-06 Max=4.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=1.01D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=1.68D-08 NDo= 69 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 -0.000025262 0.000028345 0.000061279 2 6 0.000010757 -0.000085861 -0.000091864 3 1 -0.000011415 -0.000002956 0.000008168 4 1 -0.000006715 -0.000012949 -0.000014997 5 6 0.000078181 -0.000135563 -0.000083710 6 6 0.000035018 0.000086676 0.000067513 7 8 0.000525446 -0.000171548 -0.000336250 8 8 0.000118185 0.000242292 0.000001560 9 8 -0.000008389 0.000034749 0.000155833 10 8 -0.000407177 -0.000029860 0.000066391 11 6 0.000012664 0.000045929 0.000110539 12 1 -0.000000439 0.000004396 0.000015031 13 1 -0.000001823 0.000000815 0.000005634 14 1 0.000005541 0.000007687 0.000007576 15 6 -0.000414574 -0.000013943 0.000059442 16 1 -0.000035974 0.000000737 0.000005298 17 1 -0.000040828 -0.000008417 0.000007155 18 1 -0.000036343 0.000005997 0.000003618 19 6 0.000059325 0.000060753 0.000048058 20 1 0.000005341 0.000011545 0.000013127 21 6 0.000120160 -0.000058548 -0.000096169 22 1 0.000018323 -0.000010276 -0.000013232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525446 RMS 0.000122292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.016524174 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17685 NET REACTION COORDINATE UP TO THIS POINT = 10.25448 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357786 1.603413 0.218813 2 6 0 -1.123691 1.062039 0.331800 3 1 0 0.545587 2.462088 0.902335 4 1 0 -1.727893 1.624529 1.077314 5 6 0 -1.292423 -0.409531 0.596258 6 6 0 1.493932 0.626021 0.375584 7 8 0 -1.096110 -0.999224 1.631976 8 8 0 2.322320 0.612708 1.253116 9 8 0 1.514152 -0.276163 -0.661749 10 8 0 -1.774038 -1.036827 -0.526518 11 6 0 2.559207 -1.286782 -0.618679 12 1 0 3.540961 -0.804017 -0.582466 13 1 0 2.409251 -1.925448 0.257944 14 1 0 2.400944 -1.828667 -1.556753 15 6 0 -1.940369 -2.479194 -0.444041 16 1 0 -2.577835 -2.697350 -1.306973 17 1 0 -0.954474 -2.944781 -0.535891 18 1 0 -2.417626 -2.758112 0.501732 19 6 0 -0.027412 2.008958 -1.202912 20 1 0 0.575857 2.482676 -1.940178 21 6 0 -1.285587 1.552084 -1.105932 22 1 0 -2.145613 1.486802 -1.729873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581337 0.000000 3 H 1.113461 2.252141 0.000000 4 H 2.255554 1.112315 2.429163 0.000000 5 C 2.630133 1.504636 3.423180 2.135052 0.000000 6 C 1.506884 2.654049 2.132596 3.445228 2.980745 7 O 3.299176 2.437216 3.899773 2.755155 1.207885 8 O 2.431187 3.595234 2.588442 4.178386 3.813502 9 O 2.376000 3.120278 3.298863 4.140993 3.078511 10 O 3.474343 2.359004 4.434489 3.107606 1.373346 11 C 3.728388 4.470359 4.519090 5.452646 4.132880 12 H 4.070672 5.106567 4.673793 6.034362 4.990652 13 H 4.082021 4.627333 4.810297 5.512681 4.014330 14 H 4.371076 4.934153 5.282049 5.992509 4.504482 15 C 4.731657 3.716077 5.692889 4.381805 2.405320 16 H 5.426090 4.351220 6.423131 5.008578 3.241710 17 H 4.793503 4.103185 5.792488 4.907056 2.797045 18 H 5.177437 4.036917 6.015945 4.473764 2.605925 19 C 1.527792 2.110408 2.228390 2.870340 3.268999 20 H 2.341346 3.173099 2.842749 3.892163 4.276545 21 C 2.111460 1.527557 2.866086 2.228777 2.597198 22 H 3.174584 2.339924 3.888735 2.841435 3.120080 6 7 8 9 10 6 C 0.000000 7 O 3.305792 0.000000 8 O 1.206842 3.798358 0.000000 9 O 1.374920 3.549290 2.260517 0.000000 10 O 3.776040 2.262763 4.761114 3.377734 0.000000 11 C 2.404617 4.302265 2.677274 1.454424 4.341427 12 H 2.674546 5.142401 2.619458 2.095918 5.320390 13 H 2.713234 3.877294 2.727666 2.089780 4.347981 14 H 3.253012 4.804722 3.723152 1.999426 4.372513 15 C 4.701975 2.685690 5.532696 4.102982 1.454267 16 H 5.518612 3.703587 6.443761 4.798210 2.003132 17 H 4.424489 2.916316 5.156904 3.637510 2.076551 18 H 5.173833 2.473366 5.864647 4.792978 2.105784 19 C 2.592036 4.269410 3.674619 2.809101 3.575614 20 H 3.106893 5.261120 4.091948 3.182132 4.461764 21 C 3.283018 3.747161 4.411862 3.373177 2.697548 22 H 4.291873 4.310894 5.442856 4.200334 2.820431 11 12 13 14 15 11 C 0.000000 12 H 1.094630 0.000000 13 H 1.094920 1.801296 0.000000 14 H 1.094838 1.816256 1.817295 0.000000 15 C 4.658169 5.733268 4.440565 4.528610 0.000000 16 H 5.371467 6.445874 5.283543 5.060162 1.094808 17 H 3.886100 4.979355 3.603312 3.680584 1.094165 18 H 5.309331 6.363861 4.904233 5.321639 1.095471 19 C 4.230110 4.585964 4.852935 4.555160 4.937489 20 H 4.459692 4.630073 5.255914 4.697407 5.761074 21 C 4.804063 5.396369 5.254067 5.022273 4.137396 22 H 5.573406 6.237108 6.028403 5.629696 4.174280 16 17 18 19 20 16 H 0.000000 17 H 1.814137 0.000000 18 H 1.816803 1.803419 0.000000 19 C 5.353953 5.083689 5.598561 0.000000 20 H 6.097490 5.811301 6.510738 1.063909 0.000000 21 C 4.446123 4.544929 4.737498 1.342067 2.242084 22 H 4.227622 4.741659 4.803472 2.244350 2.905579 21 22 21 C 0.000000 22 H 1.064522 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966425 0.8279242 0.6642361 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4592189339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000373 0.000003 0.000140 Rot= 1.000000 0.000022 0.000039 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204672889122 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.36D-05 Max=6.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.40D-06 Max=4.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=1.00D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.69D-08 NDo= 69 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 -0.000023596 0.000025320 0.000055350 2 6 0.000011071 -0.000083263 -0.000083735 3 1 -0.000010734 -0.000002599 0.000007338 4 1 -0.000006135 -0.000012464 -0.000013479 5 6 0.000076215 -0.000133777 -0.000079711 6 6 0.000036327 0.000084007 0.000063425 7 8 0.000511422 -0.000172254 -0.000338669 8 8 0.000118365 0.000245611 -0.000005722 9 8 -0.000005375 0.000024670 0.000157150 10 8 -0.000398454 -0.000019040 0.000069125 11 6 0.000016793 0.000040123 0.000118322 12 1 -0.000000295 0.000004026 0.000015820 13 1 -0.000001626 0.000000564 0.000006442 14 1 0.000006255 0.000006920 0.000008428 15 6 -0.000401826 -0.000007178 0.000050175 16 1 -0.000035464 0.000001650 0.000004976 17 1 -0.000039351 -0.000007503 0.000005170 18 1 -0.000034569 0.000005471 0.000003401 19 6 0.000052216 0.000054322 0.000043299 20 1 0.000004640 0.000010564 0.000011777 21 6 0.000107784 -0.000055618 -0.000086877 22 1 0.000016336 -0.000009552 -0.000012005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511422 RMS 0.000119722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.017016897 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.43133 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357178 1.604119 0.220401 2 6 0 -1.123407 1.059656 0.329377 3 1 0 0.542118 2.462062 0.905537 4 1 0 -1.730636 1.620699 1.073571 5 6 0 -1.290139 -0.412227 0.593129 6 6 0 1.494904 0.628527 0.377294 7 8 0 -1.084425 -1.003812 1.625941 8 8 0 2.325131 0.618259 1.253086 9 8 0 1.514035 -0.275752 -0.658280 10 8 0 -1.783241 -1.037413 -0.525897 11 6 0 2.559749 -1.285655 -0.615026 12 1 0 3.541228 -0.802476 -0.576682 13 1 0 2.408627 -1.925424 0.260600 14 1 0 2.403209 -1.826518 -1.553975 15 6 0 -1.952277 -2.479447 -0.442699 16 1 0 -2.590507 -2.696523 -1.305341 17 1 0 -0.967598 -2.947640 -0.534400 18 1 0 -2.429921 -2.756497 0.503383 19 6 0 -0.025632 2.010617 -1.201725 20 1 0 0.578209 2.486837 -1.936906 21 6 0 -1.282845 1.550352 -1.108407 22 1 0 -2.141148 1.483367 -1.734554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581281 0.000000 3 H 1.113409 2.252260 0.000000 4 H 2.255470 1.112349 2.429309 0.000000 5 C 2.630253 1.504595 3.422908 2.134865 0.000000 6 C 1.506923 2.654002 2.132766 3.445768 2.980977 7 O 3.294703 2.437314 3.895755 2.758760 1.207887 8 O 2.431296 3.597289 2.588346 4.181670 3.816756 9 O 2.375777 3.116871 3.299360 4.138083 3.073767 10 O 3.480811 2.358935 4.438764 3.102680 1.373400 11 C 3.728278 4.467441 4.519771 5.450290 4.128457 12 H 4.070039 5.103656 4.674275 6.032219 4.986267 13 H 4.082614 4.625009 4.811427 5.510845 4.010139 14 H 4.370803 4.930927 5.282497 5.989656 4.500122 15 C 4.738016 3.715963 5.697215 4.377145 2.405154 16 H 5.432519 4.351272 6.427466 5.003699 3.242400 17 H 4.800341 4.102294 5.798063 4.902807 2.793506 18 H 5.182951 4.037361 6.018979 4.469223 2.608210 19 C 1.527817 2.110381 2.228609 2.869852 3.269656 20 H 2.341371 3.173071 2.842780 3.891521 4.277426 21 C 2.111468 1.527555 2.866648 2.228563 2.597498 22 H 3.174597 2.339901 3.889452 2.841293 3.120192 6 7 8 9 10 6 C 0.000000 7 O 3.297967 0.000000 8 O 1.206811 3.794101 0.000000 9 O 1.374955 3.535496 2.260631 0.000000 10 O 3.786469 2.262716 4.773338 3.386692 0.000000 11 C 2.404722 4.287350 2.677644 1.454405 4.350993 12 H 2.673066 5.127255 2.616377 2.096093 5.329892 13 H 2.714990 3.861986 2.731725 2.089510 4.356479 14 H 3.253008 4.790856 3.723254 1.999443 4.382465 15 C 4.713274 2.685133 5.546863 4.113158 1.454290 16 H 5.529720 3.704858 6.457308 4.808959 2.002962 17 H 4.436674 2.908469 5.172311 3.648676 2.077093 18 H 5.184452 2.478387 5.878907 4.801911 2.105437 19 C 2.591429 4.266558 3.672989 2.809518 3.582795 20 H 3.106311 5.257648 4.088933 3.184738 4.470764 21 C 3.282219 3.746970 4.411682 3.370432 2.699304 22 H 4.290866 4.312267 5.442615 4.196812 2.818382 11 12 13 14 15 11 C 0.000000 12 H 1.094638 0.000000 13 H 1.094926 1.801343 0.000000 14 H 1.094834 1.816273 1.817277 0.000000 15 C 4.670462 5.745327 4.451860 4.542192 0.000000 16 H 5.384442 6.458833 5.295102 5.075030 1.094811 17 H 3.900112 4.993298 3.616055 3.695780 1.094169 18 H 5.320811 6.374901 4.915402 5.334486 1.095432 19 C 4.230109 4.585484 4.853497 4.554882 4.944568 20 H 4.461566 4.631336 5.258090 4.699180 5.770615 21 C 4.801239 5.393534 5.251873 5.018842 4.138912 22 H 5.569494 6.233390 6.025027 5.624867 4.172344 16 17 18 19 20 16 H 0.000000 17 H 1.814178 0.000000 18 H 1.816830 1.803308 0.000000 19 C 5.361575 5.090868 5.604764 0.000000 20 H 6.107934 5.821519 6.518927 1.063908 0.000000 21 C 4.448001 4.545415 4.739473 1.342064 2.242083 22 H 4.225829 4.738292 4.802937 2.244395 2.905650 21 22 21 C 0.000000 22 H 1.064534 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1992063 0.8266365 0.6630206 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4231157002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000370 0.000004 0.000144 Rot= 1.000000 0.000022 0.000040 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204718951427 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.34D-05 Max=6.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.39D-06 Max=4.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.50D-07 Max=9.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.69D-08 NDo= 69 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 -0.000022079 0.000022803 0.000050298 2 6 0.000011434 -0.000080959 -0.000076601 3 1 -0.000010133 -0.000002307 0.000006631 4 1 -0.000005612 -0.000012048 -0.000012161 5 6 0.000074436 -0.000132026 -0.000076266 6 6 0.000037545 0.000081682 0.000059696 7 8 0.000497043 -0.000172505 -0.000340178 8 8 0.000118315 0.000247978 -0.000012428 9 8 -0.000002783 0.000016444 0.000157791 10 8 -0.000388833 -0.000010162 0.000071371 11 6 0.000019597 0.000034716 0.000124815 12 1 -0.000000223 0.000003612 0.000016487 13 1 -0.000001566 0.000000333 0.000007106 14 1 0.000006790 0.000006236 0.000009161 15 6 -0.000389731 -0.000001552 0.000042438 16 1 -0.000034984 0.000002465 0.000004834 17 1 -0.000038077 -0.000006709 0.000003388 18 1 -0.000032838 0.000005013 0.000003237 19 6 0.000045953 0.000049066 0.000039350 20 1 0.000004004 0.000009749 0.000010646 21 6 0.000097111 -0.000052914 -0.000078696 22 1 0.000014631 -0.000008916 -0.000010921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497043 RMS 0.000117235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.017492471 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.60819 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356584 1.604777 0.221876 2 6 0 -1.123100 1.057297 0.327094 3 1 0 0.538740 2.462061 0.908511 4 1 0 -1.733198 1.616862 1.070098 5 6 0 -1.287861 -0.414919 0.590014 6 6 0 1.495916 0.631033 0.378926 7 8 0 -1.072774 -1.008521 1.619753 8 8 0 2.328024 0.623987 1.252926 9 8 0 1.513968 -0.275510 -0.654730 10 8 0 -1.792450 -1.037833 -0.525222 11 6 0 2.560373 -1.284662 -0.611105 12 1 0 3.541557 -0.801043 -0.570533 13 1 0 2.407989 -1.925479 0.263543 14 1 0 2.405692 -1.824562 -1.550909 15 6 0 -1.964104 -2.479547 -0.441532 16 1 0 -2.603341 -2.695417 -1.303736 17 1 0 -0.980644 -2.950260 -0.533477 18 1 0 -2.441835 -2.754946 0.504945 19 6 0 -0.024028 2.012157 -1.200613 20 1 0 0.580301 2.490762 -1.933840 21 6 0 -1.280303 1.548672 -1.110705 22 1 0 -2.137004 1.480084 -1.738889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581224 0.000000 3 H 1.113365 2.252359 0.000000 4 H 2.255396 1.112378 2.429439 0.000000 5 C 2.630380 1.504558 3.422707 2.134699 0.000000 6 C 1.506958 2.653985 2.132911 3.446267 2.981273 7 O 3.290358 2.437438 3.892015 2.762412 1.207886 8 O 2.431376 3.599330 2.588179 4.184823 3.820131 9 O 2.375596 3.113597 3.299861 4.135237 3.069051 10 O 3.487104 2.358822 4.442893 3.097735 1.373456 11 C 3.728190 4.464635 4.520416 5.447938 4.124081 12 H 4.069390 5.100803 4.674647 6.030005 4.981891 13 H 4.083222 4.622724 4.812543 5.508914 4.005956 14 H 4.370581 4.927919 5.282934 5.986943 4.495885 15 C 4.744198 3.715823 5.701433 4.372518 2.405012 16 H 5.438779 4.351273 6.431662 4.998798 3.243061 17 H 4.806985 4.101389 5.803540 4.898612 2.790084 18 H 5.188301 4.037808 6.021948 4.464781 2.610482 19 C 1.527841 2.110357 2.228795 2.869433 3.270217 20 H 2.341395 3.173046 2.842800 3.890966 4.278183 21 C 2.111473 1.527556 2.867129 2.228376 2.597728 22 H 3.174607 2.339880 3.890066 2.841157 3.120236 6 7 8 9 10 6 C 0.000000 7 O 3.290282 0.000000 8 O 1.206784 3.790128 0.000000 9 O 1.374987 3.521621 2.260737 0.000000 10 O 3.796834 2.262677 4.785578 3.395631 0.000000 11 C 2.404810 4.272322 2.677972 1.454391 4.360662 12 H 2.671508 5.111990 2.613116 2.096280 5.339452 13 H 2.716788 3.846534 2.735881 2.089233 4.365060 14 H 3.252983 4.776897 3.723294 1.999468 4.392650 15 C 4.724468 2.684638 5.561068 4.123133 1.454307 16 H 5.540805 3.706081 6.470959 4.819688 2.002801 17 H 4.448763 2.900903 5.187847 3.659520 2.077613 18 H 5.194865 2.483370 5.893065 4.810492 2.105094 19 C 2.590883 4.263664 3.671378 2.810132 3.589695 20 H 3.105774 5.254109 4.085934 3.187494 4.479412 21 C 3.281532 3.746693 4.411554 3.368012 2.700943 22 H 4.290004 4.313493 5.442456 4.193699 2.816312 11 12 13 14 15 11 C 0.000000 12 H 1.094647 0.000000 13 H 1.094932 1.801392 0.000000 14 H 1.094830 1.816292 1.817259 0.000000 15 C 4.682671 5.757284 4.463107 4.555749 0.000000 16 H 5.397584 6.471939 5.306844 5.090176 1.094814 17 H 3.913956 5.007075 3.628809 3.710747 1.094175 18 H 5.331922 6.385559 4.926163 5.347025 1.095395 19 C 4.230326 4.585247 4.854218 4.554850 4.951314 20 H 4.463646 4.632885 5.260429 4.701139 5.779702 21 C 4.798768 5.391037 5.249931 5.015880 4.140281 22 H 5.566064 6.230140 6.022006 5.620686 4.170337 16 17 18 19 20 16 H 0.000000 17 H 1.814218 0.000000 18 H 1.816853 1.803205 0.000000 19 C 5.368868 5.097624 5.610703 0.000000 20 H 6.117929 5.831148 6.526747 1.063907 0.000000 21 C 4.449717 4.545699 4.741372 1.342062 2.242082 22 H 4.223936 4.734780 4.802416 2.244440 2.905722 21 22 21 C 0.000000 22 H 1.064545 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2018037 0.8253638 0.6617837 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3872908371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000367 0.000004 0.000149 Rot= 1.000000 0.000022 0.000040 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204763937520 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.32D-05 Max=6.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.39D-06 Max=4.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.49D-07 Max=9.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.69D-08 NDo= 69 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 -0.000020695 0.000020674 0.000046004 2 6 0.000011805 -0.000078860 -0.000070357 3 1 -0.000009604 -0.000002073 0.000006030 4 1 -0.000005140 -0.000011686 -0.000011020 5 6 0.000072761 -0.000130290 -0.000073269 6 6 0.000038630 0.000079603 0.000056299 7 8 0.000482364 -0.000172249 -0.000340848 8 8 0.000117990 0.000249375 -0.000018564 9 8 -0.000000560 0.000009773 0.000157822 10 8 -0.000378567 -0.000002918 0.000073234 11 6 0.000021382 0.000029744 0.000130082 12 1 -0.000000209 0.000003179 0.000017041 13 1 -0.000001605 0.000000120 0.000007631 14 1 0.000007184 0.000005636 0.000009780 15 6 -0.000378109 0.000003089 0.000036043 16 1 -0.000034503 0.000003183 0.000004850 17 1 -0.000036969 -0.000006004 0.000001798 18 1 -0.000031143 0.000004606 0.000003110 19 6 0.000040450 0.000044773 0.000036097 20 1 0.000003435 0.000009068 0.000009704 21 6 0.000087928 -0.000050394 -0.000071500 22 1 0.000013174 -0.000008348 -0.000009965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482364 RMS 0.000114783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.017951582 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.78505 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356003 1.605394 0.223257 2 6 0 -1.122770 1.054956 0.324937 3 1 0 0.535444 2.462078 0.911294 4 1 0 -1.735597 1.613014 1.066864 5 6 0 -1.285589 -0.417612 0.586908 6 6 0 1.496965 0.633540 0.380483 7 8 0 -1.061177 -1.013339 1.613420 8 8 0 2.330990 0.629874 1.252643 9 8 0 1.513945 -0.275409 -0.651110 10 8 0 -1.801642 -1.038112 -0.524492 11 6 0 2.561055 -1.283794 -0.606943 12 1 0 3.541930 -0.799729 -0.564045 13 1 0 2.407304 -1.925613 0.266740 14 1 0 2.408354 -1.822780 -1.547589 15 6 0 -1.975851 -2.479516 -0.440513 16 1 0 -2.616342 -2.694058 -1.302120 17 1 0 -0.993619 -2.952678 -0.533086 18 1 0 -2.453368 -2.753457 0.506453 19 6 0 -0.022579 2.013601 -1.199561 20 1 0 0.582162 2.494493 -1.930948 21 6 0 -1.277937 1.547040 -1.112845 22 1 0 -2.133140 1.476937 -1.742918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581167 0.000000 3 H 1.113328 2.252439 0.000000 4 H 2.255331 1.112403 2.429555 0.000000 5 C 2.630517 1.504525 3.422572 2.134551 0.000000 6 C 1.506989 2.653995 2.133034 3.446729 2.981634 7 O 3.286140 2.437586 3.888535 2.766098 1.207882 8 O 2.431430 3.601360 2.587949 4.187864 3.823621 9 O 2.375452 3.110435 3.300365 4.132445 3.064360 10 O 3.493234 2.358671 4.446884 3.092773 1.373515 11 C 3.728123 4.461919 4.521029 5.445580 4.119736 12 H 4.068734 5.097997 4.674930 6.027726 4.977514 13 H 4.083839 4.620455 4.813641 5.506878 4.001754 14 H 4.370403 4.925095 5.283361 5.984344 4.491747 15 C 4.750223 3.715662 5.705552 4.367918 2.404891 16 H 5.444896 4.351227 6.435735 4.993863 3.243692 17 H 4.813477 4.100490 5.808946 4.894478 2.786790 18 H 5.193491 4.038248 6.024840 4.460418 2.612729 19 C 1.527864 2.110336 2.228952 2.869073 3.270698 20 H 2.341419 3.173024 2.842811 3.890486 4.278837 21 C 2.111476 1.527560 2.867539 2.228214 2.597898 22 H 3.174615 2.339859 3.890589 2.841027 3.120216 6 7 8 9 10 6 C 0.000000 7 O 3.282748 0.000000 8 O 1.206762 3.786437 0.000000 9 O 1.375014 3.507691 2.260835 0.000000 10 O 3.807127 2.262647 4.797816 3.404537 0.000000 11 C 2.404885 4.257196 2.678267 1.454383 4.370388 12 H 2.669883 5.096624 2.609692 2.096477 5.349033 13 H 2.718625 3.830946 2.740136 2.088950 4.373664 14 H 3.252938 4.762858 3.723278 1.999500 4.403011 15 C 4.735568 2.684202 5.575299 4.132931 1.454320 16 H 5.551879 3.707254 6.484708 4.830419 2.002648 17 H 4.460783 2.893629 5.203512 3.670092 2.078110 18 H 5.205070 2.488289 5.907099 4.818740 2.104758 19 C 2.590390 4.260741 3.669781 2.810920 3.596350 20 H 3.105274 5.250523 4.082947 3.190386 4.487754 21 C 3.280944 3.746338 4.411472 3.365876 2.702487 22 H 4.289268 4.314579 5.442368 4.190942 2.814236 11 12 13 14 15 11 C 0.000000 12 H 1.094658 0.000000 13 H 1.094939 1.801443 0.000000 14 H 1.094824 1.816311 1.817241 0.000000 15 C 4.694781 5.769129 4.474266 4.569264 0.000000 16 H 5.410874 6.485180 5.318726 5.105581 1.094817 17 H 3.927637 5.020693 3.641546 3.725494 1.094181 18 H 5.342658 6.395828 4.936489 5.359253 1.095359 19 C 4.230741 4.585240 4.855077 4.555038 4.957774 20 H 4.465923 4.634712 5.262919 4.703275 5.788401 21 C 4.796605 5.388842 5.248197 5.013325 4.141529 22 H 5.563052 6.227309 6.019278 5.617068 4.168275 16 17 18 19 20 16 H 0.000000 17 H 1.814257 0.000000 18 H 1.816873 1.803108 0.000000 19 C 5.375888 5.104022 5.616410 0.000000 20 H 6.127553 5.840272 6.534244 1.063906 0.000000 21 C 4.451299 4.545813 4.743210 1.342059 2.242081 22 H 4.221964 4.731141 4.801921 2.244486 2.905794 21 22 21 C 0.000000 22 H 1.064556 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2044316 0.8241065 0.6605274 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3517599778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000365 0.000003 0.000154 Rot= 1.000000 0.000022 0.000041 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204807882444 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=6.02D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.38D-06 Max=4.32D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=9.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.70D-08 NDo= 69 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 -0.000019448 0.000018860 0.000042349 2 6 0.000012159 -0.000076931 -0.000064880 3 1 -0.000009134 -0.000001891 0.000005518 4 1 -0.000004713 -0.000011364 -0.000010036 5 6 0.000071124 -0.000128525 -0.000070615 6 6 0.000039565 0.000077667 0.000053193 7 8 0.000467417 -0.000171462 -0.000340748 8 8 0.000117352 0.000249803 -0.000024122 9 8 0.000001357 0.000004406 0.000157282 10 8 -0.000367829 0.000002959 0.000074798 11 6 0.000022400 0.000025225 0.000134204 12 1 -0.000000241 0.000002741 0.000017492 13 1 -0.000001712 -0.000000075 0.000008020 14 1 0.000007471 0.000005120 0.000010288 15 6 -0.000366822 0.000006881 0.000030814 16 1 -0.000033997 0.000003809 0.000005000 17 1 -0.000035995 -0.000005368 0.000000386 18 1 -0.000029479 0.000004243 0.000003005 19 6 0.000035634 0.000041267 0.000033423 20 1 0.000002924 0.000008497 0.000008919 21 6 0.000080038 -0.000048021 -0.000065172 22 1 0.000011929 -0.000007840 -0.000009118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467417 RMS 0.000112327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.018400064 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17686 NET REACTION COORDINATE UP TO THIS POINT = 10.96192 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355433 1.605976 0.224558 2 6 0 -1.122417 1.052627 0.322889 3 1 0 0.532217 2.462109 0.913916 4 1 0 -1.737851 1.609152 1.063841 5 6 0 -1.283323 -0.420308 0.583807 6 6 0 1.498049 0.636053 0.381973 7 8 0 -1.049648 -1.018254 1.606949 8 8 0 2.334025 0.635902 1.252244 9 8 0 1.513962 -0.275428 -0.647433 10 8 0 -1.810803 -1.038270 -0.523710 11 6 0 2.561776 -1.283045 -0.602566 12 1 0 3.542336 -0.798538 -0.557242 13 1 0 2.406548 -1.925829 0.270155 14 1 0 2.411167 -1.821151 -1.544045 15 6 0 -1.987518 -2.479370 -0.439613 16 1 0 -2.629514 -2.692472 -1.300464 17 1 0 -1.006529 -2.954925 -0.533192 18 1 0 -2.464526 -2.752026 0.507940 19 6 0 -0.021266 2.014968 -1.198557 20 1 0 0.583819 2.498069 -1.928201 21 6 0 -1.275723 1.545451 -1.114846 22 1 0 -2.129521 1.473910 -1.746679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581109 0.000000 3 H 1.113297 2.252502 0.000000 4 H 2.255271 1.112425 2.429655 0.000000 5 C 2.630667 1.504495 3.422496 2.134417 0.000000 6 C 1.507017 2.654029 2.133137 3.447161 2.982057 7 O 3.282049 2.437756 3.885295 2.769811 1.207875 8 O 2.431462 3.603381 2.587664 4.190810 3.827217 9 O 2.375340 3.107371 3.300870 4.129696 3.059697 10 O 3.499217 2.358486 4.450748 3.087796 1.373575 11 C 3.728073 4.459273 4.521615 5.443208 4.115408 12 H 4.068077 5.095230 4.675140 6.025385 4.973131 13 H 4.084458 4.618179 4.814721 5.504732 3.997514 14 H 4.370263 4.922424 5.283780 5.981839 4.487691 15 C 4.756112 3.715483 5.709582 4.363339 2.404791 16 H 5.450895 4.351136 6.439699 4.988884 3.244293 17 H 4.819850 4.099608 5.814303 4.890414 2.783629 18 H 5.198525 4.038674 6.027644 4.456115 2.614939 19 C 1.527885 2.110316 2.229085 2.868763 3.271113 20 H 2.341444 3.173004 2.842813 3.890070 4.279407 21 C 2.111477 1.527567 2.867888 2.228070 2.598016 22 H 3.174621 2.339840 3.891035 2.840901 3.120141 6 7 8 9 10 6 C 0.000000 7 O 3.275371 0.000000 8 O 1.206743 3.783027 0.000000 9 O 1.375037 3.493726 2.260929 0.000000 10 O 3.817344 2.262624 4.810038 3.413400 0.000000 11 C 2.404947 4.241987 2.678535 1.454379 4.380135 12 H 2.668199 5.081173 2.606122 2.096683 5.358609 13 H 2.720498 3.815233 2.744489 2.088660 4.382241 14 H 3.252873 4.748752 3.723210 1.999537 4.413504 15 C 4.746582 2.683818 5.589548 4.142574 1.454329 16 H 5.562952 3.708373 6.498546 4.841171 2.002503 17 H 4.472758 2.886652 5.219303 3.680439 2.078585 18 H 5.215069 2.493124 5.920992 4.826675 2.104428 19 C 2.589941 4.257801 3.668193 2.811863 3.602793 20 H 3.104806 5.246906 4.079965 3.193403 4.495831 21 C 3.280439 3.745913 4.411425 3.363988 2.703954 22 H 4.288640 4.315534 5.442338 4.188496 2.812167 11 12 13 14 15 11 C 0.000000 12 H 1.094669 0.000000 13 H 1.094946 1.801495 0.000000 14 H 1.094817 1.816332 1.817223 0.000000 15 C 4.706785 5.780858 4.485309 4.582735 0.000000 16 H 5.424300 6.498545 5.330713 5.121230 1.094821 17 H 3.941167 5.034159 3.654245 3.740043 1.094189 18 H 5.353021 6.405710 4.946363 5.371178 1.095324 19 C 4.231335 4.585450 4.856055 4.555425 4.963992 20 H 4.468383 4.636806 5.265547 4.705575 5.796773 21 C 4.794707 5.386919 5.246630 5.011125 4.142678 22 H 5.560402 6.224849 6.016791 5.613942 4.166175 16 17 18 19 20 16 H 0.000000 17 H 1.814295 0.000000 18 H 1.816890 1.803019 0.000000 19 C 5.382688 5.110117 5.621911 0.000000 20 H 6.136878 5.848966 6.541459 1.063905 0.000000 21 C 4.452774 4.545787 4.744997 1.342057 2.242080 22 H 4.219933 4.727393 4.801465 2.244532 2.905868 21 22 21 C 0.000000 22 H 1.064567 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2070874 0.8228643 0.6592536 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3165217402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000364 0.000003 0.000158 Rot= 1.000000 0.000022 0.000041 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204850801408 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.28D-05 Max=6.02D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.37D-06 Max=4.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.47D-07 Max=9.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=1.70D-08 NDo= 69 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 -0.000018323 0.000017288 0.000039230 2 6 0.000012478 -0.000075115 -0.000060068 3 1 -0.000008712 -0.000001754 0.000005081 4 1 -0.000004327 -0.000011069 -0.000009187 5 6 0.000069484 -0.000126727 -0.000068226 6 6 0.000040334 0.000075808 0.000050340 7 8 0.000452220 -0.000170127 -0.000339917 8 8 0.000116366 0.000249272 -0.000029103 9 8 0.000003035 0.000000152 0.000156201 10 8 -0.000356740 0.000007693 0.000076127 11 6 0.000022858 0.000021158 0.000137255 12 1 -0.000000310 0.000002308 0.000017849 13 1 -0.000001867 -0.000000250 0.000008283 14 1 0.000007675 0.000004684 0.000010697 15 6 -0.000355756 0.000009945 0.000026597 16 1 -0.000033450 0.000004355 0.000005265 17 1 -0.000035131 -0.000004784 -0.000000858 18 1 -0.000027845 0.000003916 0.000002910 19 6 0.000031426 0.000038393 0.000031226 20 1 0.000002468 0.000008013 0.000008265 21 6 0.000073253 -0.000045778 -0.000059597 22 1 0.000010863 -0.000007380 -0.000008370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452220 RMS 0.000109836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.018847345 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 11.13878 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354876 1.606527 0.225791 2 6 0 -1.122043 1.050307 0.320938 3 1 0 0.529052 2.462147 0.916406 4 1 0 -1.739979 1.605273 1.061004 5 6 0 -1.281063 -0.423008 0.580707 6 6 0 1.499164 0.638571 0.383399 7 8 0 -1.038197 -1.023254 1.600346 8 8 0 2.337121 0.642055 1.251735 9 8 0 1.514015 -0.275547 -0.643707 10 8 0 -1.819922 -1.038325 -0.522876 11 6 0 2.562522 -1.282405 -0.597998 12 1 0 3.542764 -0.797472 -0.550144 13 1 0 2.405704 -1.926125 0.273757 14 1 0 2.414110 -1.819651 -1.540307 15 6 0 -1.999109 -2.479127 -0.438810 16 1 0 -2.642857 -2.690682 -1.298738 17 1 0 -1.019383 -2.957027 -0.533760 18 1 0 -2.475315 -2.750652 0.509431 19 6 0 -0.020072 2.016274 -1.197590 20 1 0 0.585296 2.501523 -1.925572 21 6 0 -1.273641 1.543903 -1.116723 22 1 0 -2.126115 1.470991 -1.750205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581051 0.000000 3 H 1.113271 2.252552 0.000000 4 H 2.255216 1.112444 2.429741 0.000000 5 C 2.630832 1.504469 3.422475 2.134295 0.000000 6 C 1.507042 2.654083 2.133224 3.447566 2.982541 7 O 3.278079 2.437945 3.882276 2.773543 1.207867 8 O 2.431474 3.605395 2.587334 4.193675 3.830914 9 O 2.375254 3.104389 3.301374 4.126985 3.055062 10 O 3.505066 2.358270 4.454494 3.082803 1.373637 11 C 3.728037 4.456681 4.522177 5.440817 4.111090 12 H 4.067422 5.092494 4.675291 6.022986 4.968739 13 H 4.085074 4.615883 4.815782 5.502474 3.993223 14 H 4.370154 4.919885 5.284192 5.979413 4.483706 15 C 4.761881 3.715289 5.713528 4.358775 2.404710 16 H 5.456793 4.351003 6.443564 4.983854 3.244864 17 H 4.826130 4.098752 5.819628 4.886421 2.780605 18 H 5.203407 4.039080 6.030350 4.451857 2.617106 19 C 1.527904 2.110299 2.229197 2.868493 3.271474 20 H 2.341468 3.172986 2.842807 3.889705 4.279909 21 C 2.111476 1.527575 2.868185 2.227944 2.598089 22 H 3.174625 2.339822 3.891415 2.840780 3.120016 6 7 8 9 10 6 C 0.000000 7 O 3.268153 0.000000 8 O 1.206727 3.779889 0.000000 9 O 1.375056 3.479746 2.261017 0.000000 10 O 3.827486 2.262607 4.822233 3.422217 0.000000 11 C 2.404999 4.226707 2.678780 1.454379 4.389879 12 H 2.666463 5.065649 2.602419 2.096898 5.368162 13 H 2.722407 3.799404 2.748944 2.088362 4.390755 14 H 3.252788 4.734594 3.723094 1.999580 4.424100 15 C 4.757519 2.683482 5.603804 4.152083 1.454334 16 H 5.574034 3.709439 6.512467 4.851962 2.002366 17 H 4.484706 2.879972 5.235217 3.690600 2.079038 18 H 5.224864 2.497860 5.934730 4.834318 2.104106 19 C 2.589531 4.254851 3.666610 2.812944 3.609055 20 H 3.104367 5.243270 4.076983 3.196531 4.503682 21 C 3.280006 3.745423 4.411409 3.362316 2.705361 22 H 4.288104 4.316366 5.442357 4.186321 2.810117 11 12 13 14 15 11 C 0.000000 12 H 1.094681 0.000000 13 H 1.094954 1.801549 0.000000 14 H 1.094809 1.816352 1.817206 0.000000 15 C 4.718682 5.792471 4.496214 4.596162 0.000000 16 H 5.437853 6.512031 5.342776 5.137116 1.094825 17 H 3.954558 5.047488 3.666887 3.754415 1.094197 18 H 5.363017 6.415208 4.955778 5.382812 1.095290 19 C 4.232090 4.585864 4.857135 4.555987 4.970007 20 H 4.471016 4.639158 5.268301 4.708029 5.804868 21 C 4.793041 5.385240 5.245199 5.009234 4.143748 22 H 5.558065 6.222721 6.014499 5.611241 4.164052 16 17 18 19 20 16 H 0.000000 17 H 1.814331 0.000000 18 H 1.816904 1.802936 0.000000 19 C 5.389311 5.115957 5.627231 0.000000 20 H 6.145965 5.857295 6.548429 1.063905 0.000000 21 C 4.454166 4.545642 4.746746 1.342054 2.242079 22 H 4.217863 4.723551 4.801059 2.244579 2.905942 21 22 21 C 0.000000 22 H 1.064578 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2097691 0.8216365 0.6579639 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2815605379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000362 0.000002 0.000163 Rot= 1.000000 0.000021 0.000041 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204892694006 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.26D-05 Max=6.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=4.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=9.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.00D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=1.70D-08 NDo= 69 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 -0.000017284 0.000015892 0.000036559 2 6 0.000012754 -0.000073358 -0.000055834 3 1 -0.000008328 -0.000001653 0.000004704 4 1 -0.000003976 -0.000010795 -0.000008451 5 6 0.000067810 -0.000124883 -0.000066026 6 6 0.000040928 0.000073986 0.000047719 7 8 0.000436781 -0.000168250 -0.000338385 8 8 0.000114998 0.000247795 -0.000033503 9 8 0.000004539 -0.000003157 0.000154590 10 8 -0.000345375 0.000011475 0.000077265 11 6 0.000022917 0.000017538 0.000139311 12 1 -0.000000411 0.000001890 0.000018118 13 1 -0.000002045 -0.000000405 0.000008427 14 1 0.000007820 0.000004324 0.000011014 15 6 -0.000344837 0.000012386 0.000023251 16 1 -0.000032852 0.000004826 0.000005626 17 1 -0.000034356 -0.000004237 -0.000001948 18 1 -0.000026236 0.000003618 0.000002818 19 6 0.000027743 0.000036009 0.000029409 20 1 0.000002065 0.000007597 0.000007718 21 6 0.000067394 -0.000043642 -0.000054676 22 1 0.000009951 -0.000006957 -0.000007706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436781 RMS 0.000107286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.019305029 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 11.31565 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354328 1.607052 0.226968 2 6 0 -1.121648 1.047993 0.319069 3 1 0 0.525938 2.462189 0.918786 4 1 0 -1.741995 1.601376 1.058329 5 6 0 -1.278812 -0.425715 0.577605 6 6 0 1.500310 0.641096 0.384768 7 8 0 -1.026833 -1.028330 1.593616 8 8 0 2.340271 0.648318 1.251125 9 8 0 1.514104 -0.275746 -0.639941 10 8 0 -1.828993 -1.038292 -0.521988 11 6 0 2.563284 -1.281863 -0.593260 12 1 0 3.543208 -0.796527 -0.542768 13 1 0 2.404757 -1.926502 0.277517 14 1 0 2.417168 -1.818260 -1.536403 15 6 0 -2.010626 -2.478800 -0.438081 16 1 0 -2.656374 -2.688710 -1.296917 17 1 0 -1.032187 -2.959003 -0.534758 18 1 0 -2.485743 -2.749332 0.510953 19 6 0 -0.018981 2.017534 -1.196652 20 1 0 0.586616 2.504881 -1.923040 21 6 0 -1.271672 1.542393 -1.118491 22 1 0 -2.122890 1.468169 -1.753526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580992 0.000000 3 H 1.113249 2.252588 0.000000 4 H 2.255164 1.112461 2.429813 0.000000 5 C 2.631014 1.504445 3.422502 2.134182 0.000000 6 C 1.507065 2.654156 2.133296 3.447950 2.983084 7 O 3.274228 2.438150 3.879461 2.777291 1.207857 8 O 2.431468 3.607402 2.586963 4.196473 3.834702 9 O 2.375192 3.101479 3.301877 4.124304 3.050457 10 O 3.510793 2.358028 4.458128 3.077795 1.373701 11 C 3.728014 4.454132 4.522719 5.438404 4.106776 12 H 4.066772 5.089784 4.675391 6.020533 4.964334 13 H 4.085684 4.613554 4.816824 5.500104 3.988872 14 H 4.370073 4.917459 5.284595 5.977054 4.479786 15 C 4.767545 3.715081 5.717397 4.354221 2.404647 16 H 5.462611 4.350831 6.447341 4.978766 3.245405 17 H 4.832340 4.097931 5.824936 4.882501 2.777719 18 H 5.208141 4.039461 6.032951 4.447633 2.619221 19 C 1.527923 2.110283 2.229290 2.868257 3.271793 20 H 2.341492 3.172970 2.842794 3.889384 4.280355 21 C 2.111473 1.527586 2.868437 2.227830 2.598123 22 H 3.174627 2.339804 3.891738 2.840661 3.119846 6 7 8 9 10 6 C 0.000000 7 O 3.261096 0.000000 8 O 1.206715 3.777014 0.000000 9 O 1.375071 3.465764 2.261101 0.000000 10 O 3.837552 2.262596 4.834392 3.430989 0.000000 11 C 2.405042 4.211370 2.679009 1.454382 4.399602 12 H 2.664680 5.050064 2.598593 2.097122 5.377679 13 H 2.724351 3.783469 2.753501 2.088058 4.399178 14 H 3.252685 4.720397 3.722933 1.999629 4.434780 15 C 4.768386 2.683189 5.618059 4.161480 1.454336 16 H 5.585131 3.710451 6.526463 4.862807 2.002236 17 H 4.496642 2.873588 5.251249 3.700612 2.079469 18 H 5.234457 2.502484 5.948301 4.841689 2.103792 19 C 2.589154 4.251900 3.665029 2.814145 3.615161 20 H 3.103950 5.239625 4.073997 3.199760 4.511340 21 C 3.279635 3.744875 4.411415 3.360831 2.706725 22 H 4.287649 4.317084 5.442416 4.184380 2.808097 11 12 13 14 15 11 C 0.000000 12 H 1.094693 0.000000 13 H 1.094962 1.801605 0.000000 14 H 1.094801 1.816374 1.817189 0.000000 15 C 4.730475 5.803971 4.506964 4.609554 0.000000 16 H 5.451529 6.525635 5.354890 5.153238 1.094829 17 H 3.967825 5.060693 3.679462 3.768639 1.094205 18 H 5.372655 6.424331 4.964729 5.394173 1.095257 19 C 4.232989 4.586469 4.858303 4.556706 4.975852 20 H 4.473808 4.641754 5.271171 4.710621 5.812731 21 C 4.791573 5.383779 5.243873 5.007612 4.144757 22 H 5.555999 6.220889 6.012364 5.608912 4.161919 16 17 18 19 20 16 H 0.000000 17 H 1.814366 0.000000 18 H 1.816916 1.802858 0.000000 19 C 5.395797 5.121584 5.632392 0.000000 20 H 6.154867 5.865312 6.555186 1.063905 0.000000 21 C 4.455498 4.545401 4.748469 1.342052 2.242078 22 H 4.215772 4.719627 4.800712 2.244626 2.906016 21 22 21 C 0.000000 22 H 1.064590 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2124750 0.8204220 0.6566595 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2468469850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000361 0.000001 0.000168 Rot= 1.000000 0.000021 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204933547624 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=6.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.35D-06 Max=4.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=9.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.00D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=1.70D-08 NDo= 69 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 -0.000016344 0.000014654 0.000034236 2 6 0.000012974 -0.000071662 -0.000052078 3 1 -0.000007976 -0.000001584 0.000004377 4 1 -0.000003653 -0.000010532 -0.000007814 5 6 0.000066084 -0.000122964 -0.000063939 6 6 0.000041351 0.000072143 0.000045289 7 8 0.000421101 -0.000165827 -0.000336184 8 8 0.000113229 0.000245387 -0.000037313 9 8 0.000005932 -0.000005651 0.000152465 10 8 -0.000333786 0.000014472 0.000078245 11 6 0.000022718 0.000014351 0.000140444 12 1 -0.000000536 0.000001488 0.000018306 13 1 -0.000002237 -0.000000538 0.000008460 14 1 0.000007919 0.000004035 0.000011247 15 6 -0.000333994 0.000014293 0.000020652 16 1 -0.000032197 0.000005230 0.000006068 17 1 -0.000033658 -0.000003718 -0.000002898 18 1 -0.000024653 0.000003344 0.000002720 19 6 0.000024535 0.000034014 0.000027890 20 1 0.000001706 0.000007234 0.000007256 21 6 0.000062324 -0.000041603 -0.000050315 22 1 0.000009162 -0.000006568 -0.000007115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421101 RMS 0.000104658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 13 Maximum DWI gradient std dev = 0.019788632 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 11.49252 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353791 1.607552 0.228098 2 6 0 -1.121234 1.045680 0.317271 3 1 0 0.522870 2.462229 0.921078 4 1 0 -1.743911 1.597460 1.055794 5 6 0 -1.276569 -0.428429 0.574497 6 6 0 1.501482 0.643628 0.386085 7 8 0 -1.015560 -1.033474 1.586763 8 8 0 2.343467 0.654675 1.250421 9 8 0 1.514227 -0.276012 -0.636143 10 8 0 -1.838012 -1.038186 -0.521046 11 6 0 2.564055 -1.281410 -0.588371 12 1 0 3.543663 -0.795699 -0.535127 13 1 0 2.403699 -1.926960 0.281406 14 1 0 2.420335 -1.816954 -1.532357 15 6 0 -2.022075 -2.478400 -0.437406 16 1 0 -2.670067 -2.686572 -1.294979 17 1 0 -1.044951 -2.960873 -0.536159 18 1 0 -2.495818 -2.748064 0.512525 19 6 0 -0.017981 2.018759 -1.195734 20 1 0 0.587798 2.508165 -1.920585 21 6 0 -1.269800 1.540917 -1.120165 22 1 0 -2.119822 1.465433 -1.756670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580933 0.000000 3 H 1.113231 2.252615 0.000000 4 H 2.255113 1.112476 2.429871 0.000000 5 C 2.631213 1.504424 3.422573 2.134076 0.000000 6 C 1.507085 2.654246 2.133357 3.448316 2.983684 7 O 3.270491 2.438372 3.876834 2.781050 1.207845 8 O 2.431446 3.609405 2.586560 4.199212 3.838574 9 O 2.375150 3.098633 3.302377 4.121652 3.045886 10 O 3.516410 2.357762 4.461658 3.072768 1.373767 11 C 3.728001 4.451617 4.523241 5.435967 4.102466 12 H 4.066129 5.087094 4.675448 6.018029 4.959918 13 H 4.086287 4.611185 4.817850 5.497625 3.984454 14 H 4.370016 4.915130 5.284990 5.974754 4.475928 15 C 4.773116 3.714861 5.721192 4.349673 2.404601 16 H 5.468361 4.350625 6.451039 4.973613 3.245918 17 H 4.838499 4.097149 5.830235 4.878653 2.774973 18 H 5.212731 4.039814 6.035441 4.443432 2.621281 19 C 1.527940 2.110269 2.229367 2.868049 3.272078 20 H 2.341517 3.172957 2.842775 3.889097 4.280757 21 C 2.111468 1.527597 2.868650 2.227728 2.598124 22 H 3.174628 2.339787 3.892012 2.840544 3.119636 6 7 8 9 10 6 C 0.000000 7 O 3.254197 0.000000 8 O 1.206705 3.774392 0.000000 9 O 1.375082 3.451794 2.261182 0.000000 10 O 3.847545 2.262589 4.846508 3.439718 0.000000 11 C 2.405077 4.195989 2.679224 1.454388 4.409295 12 H 2.662855 5.034428 2.594655 2.097353 5.387153 13 H 2.726330 3.767440 2.758162 2.087747 4.407489 14 H 3.252564 4.706179 3.722729 1.999683 4.445531 15 C 4.779189 2.682936 5.632306 4.170785 1.454336 16 H 5.596251 3.711410 6.540528 4.873723 2.002115 17 H 4.508579 2.867495 5.267394 3.710508 2.079880 18 H 5.243851 2.506985 5.961695 4.848809 2.103488 19 C 2.588804 4.248951 3.663446 2.815453 3.621137 20 H 3.103553 5.235977 4.071004 3.203077 4.518835 21 C 3.279317 3.744274 4.411439 3.359511 2.708058 22 H 4.287261 4.317694 5.442506 4.182646 2.806117 11 12 13 14 15 11 C 0.000000 12 H 1.094707 0.000000 13 H 1.094970 1.801664 0.000000 14 H 1.094792 1.816396 1.817171 0.000000 15 C 4.742169 5.815365 4.517550 4.622925 0.000000 16 H 5.465327 6.539359 5.367038 5.169601 1.094834 17 H 3.980986 5.073792 3.691962 3.782747 1.094213 18 H 5.381948 6.433089 4.973218 5.405282 1.095226 19 C 4.234019 4.587252 4.859545 4.557564 4.981556 20 H 4.476747 4.644583 5.274144 4.713339 5.820403 21 C 4.790279 5.382515 5.242629 5.006225 4.145719 22 H 5.554167 6.219320 6.010352 5.606907 4.159787 16 17 18 19 20 16 H 0.000000 17 H 1.814400 0.000000 18 H 1.816924 1.802787 0.000000 19 C 5.402180 5.127031 5.637414 0.000000 20 H 6.163632 5.873064 6.561757 1.063905 0.000000 21 C 4.456789 4.545078 4.750174 1.342049 2.242077 22 H 4.213677 4.715631 4.800435 2.244673 2.906091 21 22 21 C 0.000000 22 H 1.064601 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2152041 0.8192195 0.6553416 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2123395201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000361 0.000000 0.000173 Rot= 1.000000 0.000021 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204973340095 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.22D-05 Max=6.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=4.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=9.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.00D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=1.70D-08 NDo= 69 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 -0.000015460 0.000013512 0.000032203 2 6 0.000013150 -0.000069963 -0.000048737 3 1 -0.000007648 -0.000001539 0.000004089 4 1 -0.000003358 -0.000010274 -0.000007256 5 6 0.000064283 -0.000120984 -0.000061904 6 6 0.000041584 0.000070264 0.000043014 7 8 0.000405180 -0.000162871 -0.000333333 8 8 0.000111043 0.000242067 -0.000040525 9 8 0.000007267 -0.000007436 0.000149837 10 8 -0.000322003 0.000016802 0.000079091 11 6 0.000022362 0.000011580 0.000140716 12 1 -0.000000684 0.000001108 0.000018418 13 1 -0.000002428 -0.000000648 0.000008390 14 1 0.000007987 0.000003813 0.000011406 15 6 -0.000323187 0.000015756 0.000018684 16 1 -0.000031473 0.000005575 0.000006579 17 1 -0.000033021 -0.000003223 -0.000003715 18 1 -0.000023088 0.000003097 0.000002610 19 6 0.000021721 0.000032305 0.000026597 20 1 0.000001388 0.000006911 0.000006862 21 6 0.000057907 -0.000039647 -0.000046441 22 1 0.000008478 -0.000006207 -0.000006586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405180 RMS 0.000101937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 11 Maximum DWI gradient std dev = 0.020313164 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 11.66939 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353262 1.608029 0.229189 2 6 0 -1.120802 1.043366 0.315535 3 1 0 0.519840 2.462263 0.923297 4 1 0 -1.745740 1.593523 1.053380 5 6 0 -1.274336 -0.431152 0.571380 6 6 0 1.502679 0.646165 0.387353 7 8 0 -1.004382 -1.038679 1.579791 8 8 0 2.346701 0.661113 1.249631 9 8 0 1.514387 -0.276329 -0.632322 10 8 0 -1.846978 -1.038017 -0.520049 11 6 0 2.564832 -1.281036 -0.583351 12 1 0 3.544126 -0.794982 -0.527232 13 1 0 2.402523 -1.927498 0.285397 14 1 0 2.423606 -1.815712 -1.528192 15 6 0 -2.033461 -2.477937 -0.436766 16 1 0 -2.683939 -2.684285 -1.292903 17 1 0 -1.057684 -2.962651 -0.537935 18 1 0 -2.505548 -2.746848 0.514167 19 6 0 -0.017059 2.019957 -1.194831 20 1 0 0.588859 2.511394 -1.918191 21 6 0 -1.268011 1.539471 -1.121755 22 1 0 -2.116888 1.462773 -1.759660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580874 0.000000 3 H 1.113216 2.252631 0.000000 4 H 2.255063 1.112490 2.429914 0.000000 5 C 2.631431 1.504405 3.422684 2.133976 0.000000 6 C 1.507103 2.654351 2.133406 3.448667 2.984341 7 O 3.266862 2.438608 3.874381 2.784817 1.207831 8 O 2.431410 3.611402 2.586128 4.201901 3.842523 9 O 2.375125 3.095843 3.302872 4.119024 3.041355 10 O 3.521927 2.357475 4.465091 3.067724 1.373834 11 C 3.727997 4.449128 4.523745 5.433508 4.098160 12 H 4.065495 5.084420 4.675467 6.015477 4.955491 13 H 4.086880 4.608770 4.818860 5.495041 3.979966 14 H 4.369980 4.912890 5.285376 5.972507 4.472134 15 C 4.778605 3.714631 5.724919 4.345124 2.404570 16 H 5.474058 4.350386 6.454665 4.968390 3.246404 17 H 4.844623 4.096410 5.835536 4.874877 2.772365 18 H 5.217179 4.040136 6.037814 4.439243 2.623281 19 C 1.527957 2.110257 2.229430 2.867863 3.272336 20 H 2.341541 3.172945 2.842750 3.888839 4.281125 21 C 2.111462 1.527611 2.868831 2.227635 2.598096 22 H 3.174627 2.339771 3.892245 2.840430 3.119390 6 7 8 9 10 6 C 0.000000 7 O 3.247455 0.000000 8 O 1.206698 3.772009 0.000000 9 O 1.375089 3.437850 2.261259 0.000000 10 O 3.857467 2.262586 4.858575 3.448412 0.000000 11 C 2.405107 4.180575 2.679430 1.454397 4.418952 12 H 2.660992 5.018750 2.590614 2.097591 5.396584 13 H 2.728343 3.751327 2.762928 2.087428 4.415675 14 H 3.252424 4.691955 3.722483 1.999741 4.456350 15 C 4.789935 2.682717 5.646538 4.180017 1.454333 16 H 5.607400 3.712317 6.554656 4.884727 2.002001 17 H 4.520528 2.861691 5.283645 3.720321 2.080270 18 H 5.253047 2.511353 5.974900 4.855695 2.103193 19 C 2.588477 4.246008 3.661859 2.816855 3.627001 20 H 3.103172 5.232333 4.068002 3.206471 4.526192 21 C 3.279043 3.743622 4.411477 3.358334 2.709372 22 H 4.286931 4.318202 5.442621 4.181091 2.804182 11 12 13 14 15 11 C 0.000000 12 H 1.094721 0.000000 13 H 1.094979 1.801725 0.000000 14 H 1.094783 1.816418 1.817154 0.000000 15 C 4.753773 5.826662 4.527964 4.636292 0.000000 16 H 5.479249 6.553206 5.379206 5.186213 1.094838 17 H 3.994060 5.086803 3.704384 3.796770 1.094222 18 H 5.390910 6.441494 4.981248 5.416162 1.095196 19 C 4.235165 4.588203 4.860849 4.558545 4.987143 20 H 4.479821 4.647633 5.277209 4.716168 5.827916 21 C 4.789136 5.381430 5.241447 5.005046 4.146649 22 H 5.552540 6.217991 6.008434 5.605188 4.157669 16 17 18 19 20 16 H 0.000000 17 H 1.814433 0.000000 18 H 1.816931 1.802720 0.000000 19 C 5.408490 5.132329 5.642312 0.000000 20 H 6.172299 5.880593 6.568168 1.063906 0.000000 21 C 4.458056 4.544688 4.751870 1.342046 2.242077 22 H 4.211591 4.711572 4.800235 2.244720 2.906166 21 22 21 C 0.000000 22 H 1.064612 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179550 0.8180273 0.6540112 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1779859324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000360 0.000000 0.000177 Rot= 1.000000 0.000021 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205012041883 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.20D-05 Max=5.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=4.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.41D-07 Max=9.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.00D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=1.70D-08 NDo= 69 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 -0.000014631 0.000012455 0.000030388 2 6 0.000013269 -0.000068249 -0.000045737 3 1 -0.000007336 -0.000001516 0.000003831 4 1 -0.000003083 -0.000010015 -0.000006768 5 6 0.000062397 -0.000118926 -0.000059909 6 6 0.000041637 0.000068316 0.000040876 7 8 0.000389020 -0.000159402 -0.000329814 8 8 0.000108428 0.000237862 -0.000043132 9 8 0.000008590 -0.000008609 0.000146708 10 8 -0.000310044 0.000018590 0.000079822 11 6 0.000021936 0.000009210 0.000140188 12 1 -0.000000850 0.000000750 0.000018454 13 1 -0.000002608 -0.000000734 0.000008224 14 1 0.000008033 0.000003651 0.000011499 15 6 -0.000312367 0.000016838 0.000017259 16 1 -0.000030679 0.000005868 0.000007151 17 1 -0.000032438 -0.000002740 -0.000004414 18 1 -0.000021546 0.000002868 0.000002479 19 6 0.000019256 0.000030804 0.000025469 20 1 0.000001108 0.000006616 0.000006522 21 6 0.000054026 -0.000037772 -0.000042982 22 1 0.000007883 -0.000005868 -0.000006113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389020 RMS 0.000099113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 11 Maximum DWI gradient std dev = 0.020887864 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 11.84626 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352741 1.608486 0.230247 2 6 0 -1.120351 1.041050 0.313852 3 1 0 0.516843 2.462288 0.925456 4 1 0 -1.747491 1.589565 1.051070 5 6 0 -1.272114 -0.433885 0.568252 6 6 0 1.503899 0.648708 0.388577 7 8 0 -0.993301 -1.043938 1.572702 8 8 0 2.349965 0.667619 1.248765 9 8 0 1.514585 -0.276684 -0.628484 10 8 0 -1.855891 -1.037794 -0.518996 11 6 0 2.565616 -1.280730 -0.578213 12 1 0 3.544597 -0.794369 -0.519093 13 1 0 2.401227 -1.928114 0.289468 14 1 0 2.426983 -1.814514 -1.523931 15 6 0 -2.044789 -2.477419 -0.436147 16 1 0 -2.697996 -2.681861 -1.290668 17 1 0 -1.070396 -2.964350 -0.540066 18 1 0 -2.514940 -2.745681 0.515895 19 6 0 -0.016204 2.021135 -1.193938 20 1 0 0.589815 2.514580 -1.915846 21 6 0 -1.266291 1.538054 -1.123273 22 1 0 -2.114067 1.460183 -1.762518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580814 0.000000 3 H 1.113204 2.252639 0.000000 4 H 2.255012 1.112504 2.429944 0.000000 5 C 2.631668 1.504388 3.422832 2.133881 0.000000 6 C 1.507119 2.654469 2.133446 3.449006 2.985052 7 O 3.263337 2.438856 3.872090 2.788592 1.207817 8 O 2.431361 3.613393 2.585673 4.204547 3.846540 9 O 2.375114 3.093106 3.303360 4.116422 3.036870 10 O 3.527353 2.357169 4.468432 3.062658 1.373903 11 C 3.728001 4.446661 4.524232 5.431026 4.093861 12 H 4.064870 5.081761 4.675450 6.012882 4.951057 13 H 4.087462 4.606304 4.819856 5.492355 3.975409 14 H 4.369960 4.910730 5.285752 5.970312 4.468410 15 C 4.784021 3.714392 5.728580 4.340572 2.404554 16 H 5.479713 4.350116 6.458225 4.963092 3.246864 17 H 4.850724 4.095716 5.840846 4.871172 2.769894 18 H 5.221490 4.040424 6.040065 4.435059 2.625216 19 C 1.527973 2.110246 2.229481 2.867694 3.272575 20 H 2.341565 3.172934 2.842720 3.888604 4.281468 21 C 2.111454 1.527625 2.868983 2.227549 2.598044 22 H 3.174625 2.339755 3.892442 2.840316 3.119113 6 7 8 9 10 6 C 0.000000 7 O 3.240866 0.000000 8 O 1.206694 3.769853 0.000000 9 O 1.375092 3.423944 2.261334 0.000000 10 O 3.867320 2.262587 4.870589 3.457077 0.000000 11 C 2.405132 4.165140 2.679630 1.454408 4.428572 12 H 2.659095 5.003040 2.586479 2.097835 5.405971 13 H 2.730391 3.735140 2.767798 2.087101 4.423724 14 H 3.252267 4.677741 3.722198 1.999804 4.467236 15 C 4.800628 2.682531 5.660748 4.189197 1.454327 16 H 5.618583 3.713175 6.568839 4.895835 2.001893 17 H 4.532500 2.856171 5.299998 3.730079 2.080640 18 H 5.262049 2.515582 5.987906 4.862368 2.102908 19 C 2.588170 4.243076 3.660268 2.818337 3.632774 20 H 3.102804 5.228697 4.064992 3.209931 4.533435 21 C 3.278807 3.742925 4.411523 3.357285 2.710677 22 H 4.286651 4.318614 5.442754 4.179695 2.802300 11 12 13 14 15 11 C 0.000000 12 H 1.094736 0.000000 13 H 1.094988 1.801789 0.000000 14 H 1.094773 1.816441 1.817136 0.000000 15 C 4.765300 5.837874 4.538206 4.649673 0.000000 16 H 5.493302 6.567185 5.391385 5.203086 1.094843 17 H 4.007070 5.099747 3.716729 3.810744 1.094231 18 H 5.399556 6.449559 4.988826 5.426838 1.095167 19 C 4.236416 4.589312 4.862204 4.559634 4.992634 20 H 4.483016 4.650893 5.280356 4.719094 5.835298 21 C 4.788125 5.380509 5.240309 5.004050 4.147556 22 H 5.551091 6.216879 6.006586 5.603722 4.155571 16 17 18 19 20 16 H 0.000000 17 H 1.814465 0.000000 18 H 1.816936 1.802659 0.000000 19 C 5.414752 5.137502 5.647101 0.000000 20 H 6.180902 5.887932 6.574437 1.063907 0.000000 21 C 4.459314 4.544243 4.753565 1.342043 2.242076 22 H 4.209530 4.707454 4.800120 2.244768 2.906242 21 22 21 C 0.000000 22 H 1.064623 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207270 0.8168435 0.6526690 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1437245017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000359 -0.000001 0.000182 Rot= 1.000000 0.000021 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205049617794 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.18D-05 Max=5.97D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=4.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.39D-07 Max=9.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=1.69D-08 NDo= 69 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 -0.000013841 0.000011459 0.000028744 2 6 0.000013336 -0.000066506 -0.000043027 3 1 -0.000007037 -0.000001509 0.000003595 4 1 -0.000002829 -0.000009751 -0.000006337 5 6 0.000060428 -0.000116778 -0.000057893 6 6 0.000041517 0.000066296 0.000038860 7 8 0.000372617 -0.000155425 -0.000325649 8 8 0.000105371 0.000232790 -0.000045132 9 8 0.000009933 -0.000009251 0.000143081 10 8 -0.000297924 0.000019925 0.000080446 11 6 0.000021506 0.000007218 0.000138906 12 1 -0.000001032 0.000000414 0.000018419 13 1 -0.000002769 -0.000000793 0.000007969 14 1 0.000008065 0.000003546 0.000011533 15 6 -0.000301506 0.000017593 0.000016285 16 1 -0.000029811 0.000006115 0.000007774 17 1 -0.000031903 -0.000002263 -0.000005001 18 1 -0.000020021 0.000002657 0.000002322 19 6 0.000017086 0.000029440 0.000024451 20 1 0.000000860 0.000006338 0.000006220 21 6 0.000050597 -0.000035965 -0.000039883 22 1 0.000007356 -0.000005549 -0.000005684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372617 RMS 0.000096177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 11 Maximum DWI gradient std dev = 0.021533894 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.02313 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352227 1.608923 0.231277 2 6 0 -1.119884 1.038728 0.312212 3 1 0 0.513874 2.462300 0.927567 4 1 0 -1.749172 1.585588 1.048850 5 6 0 -1.269904 -0.436626 0.565112 6 6 0 1.505139 0.651256 0.389761 7 8 0 -0.982319 -1.049246 1.565500 8 8 0 2.353251 0.674179 1.247832 9 8 0 1.514825 -0.277065 -0.624638 10 8 0 -1.864753 -1.037525 -0.517884 11 6 0 2.566407 -1.280482 -0.572974 12 1 0 3.545077 -0.793851 -0.510716 13 1 0 2.399807 -1.928807 0.293594 14 1 0 2.430469 -1.813340 -1.519593 15 6 0 -2.056067 -2.476853 -0.435533 16 1 0 -2.712242 -2.679312 -1.288257 17 1 0 -1.083097 -2.965978 -0.542530 18 1 0 -2.524002 -2.744561 0.517726 19 6 0 -0.015407 2.022298 -1.193052 20 1 0 0.590678 2.517736 -1.913539 21 6 0 -1.264631 1.536661 -1.124728 22 1 0 -2.111343 1.457653 -1.765260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580755 0.000000 3 H 1.113195 2.252640 0.000000 4 H 2.254961 1.112517 2.429961 0.000000 5 C 2.631925 1.504372 3.423012 2.133788 0.000000 6 C 1.507133 2.654600 2.133477 3.449336 2.985817 7 O 3.259912 2.439117 3.869950 2.792372 1.207801 8 O 2.431301 3.615377 2.585199 4.207153 3.850616 9 O 2.375116 3.090420 3.303841 4.113845 3.032439 10 O 3.532695 2.356845 4.471686 3.057570 1.373974 11 C 3.728012 4.444213 4.524702 5.428525 4.089574 12 H 4.064254 5.079116 4.675400 6.010245 4.946620 13 H 4.088032 4.603786 4.820840 5.489573 3.970782 14 H 4.369956 4.908646 5.286117 5.968166 4.464761 15 C 4.789372 3.714145 5.732179 4.336012 2.404551 16 H 5.485336 4.349819 6.461723 4.957715 3.247299 17 H 4.856815 4.095071 5.846170 4.867535 2.767560 18 H 5.225665 4.040676 6.042190 4.430874 2.627084 19 C 1.527988 2.110237 2.229522 2.867539 3.272799 20 H 2.341589 3.172926 2.842685 3.888387 4.281791 21 C 2.111445 1.527640 2.869112 2.227468 2.597971 22 H 3.174622 2.339739 3.892609 2.840203 3.118806 6 7 8 9 10 6 C 0.000000 7 O 3.234427 0.000000 8 O 1.206691 3.767908 0.000000 9 O 1.375092 3.410088 2.261408 0.000000 10 O 3.877109 2.262591 4.882545 3.465725 0.000000 11 C 2.405152 4.149698 2.679826 1.454420 4.438158 12 H 2.657167 4.987305 2.582256 2.098086 5.415320 13 H 2.732472 3.718891 2.772774 2.086767 4.431632 14 H 3.252091 4.663556 3.721875 1.999872 4.478196 15 C 4.811275 2.682374 5.674927 4.198345 1.454320 16 H 5.629807 3.713983 6.583073 4.907064 2.001792 17 H 4.544504 2.850931 5.316449 3.739813 2.080991 18 H 5.270856 2.519665 6.000702 4.868846 2.102634 19 C 2.587879 4.240155 3.658672 2.819890 3.638468 20 H 3.102448 5.225074 4.061974 3.213444 4.540581 21 C 3.278605 3.742184 4.411574 3.356348 2.711981 22 H 4.286414 4.318936 5.442900 4.178441 2.800477 11 12 13 14 15 11 C 0.000000 12 H 1.094751 0.000000 13 H 1.094998 1.801855 0.000000 14 H 1.094763 1.816464 1.817118 0.000000 15 C 4.776762 5.849014 4.548274 4.663093 0.000000 16 H 5.507493 6.581304 5.403568 5.220239 1.094848 17 H 4.020038 5.112645 3.729001 3.824705 1.094240 18 H 5.407903 6.457296 4.995957 5.437335 1.095140 19 C 4.237761 4.590569 4.863601 4.560818 4.998048 20 H 4.486321 4.654352 5.283572 4.722102 5.842575 21 C 4.787231 5.379738 5.239200 5.003218 4.148452 22 H 5.549800 6.215966 6.004788 5.602482 4.153501 16 17 18 19 20 16 H 0.000000 17 H 1.814496 0.000000 18 H 1.816938 1.802602 0.000000 19 C 5.420988 5.142571 5.651792 0.000000 20 H 6.189472 5.895109 6.580582 1.063908 0.000000 21 C 4.460577 4.543750 4.755264 1.342040 2.242076 22 H 4.207504 4.703283 4.800096 2.244815 2.906318 21 22 21 C 0.000000 22 H 1.064634 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2235192 0.8156664 0.6513159 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1094843683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000358 -0.000002 0.000186 Rot= 1.000000 0.000021 0.000040 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205086028414 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.16D-05 Max=5.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=4.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.37D-07 Max=9.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=1.69D-08 NDo= 69 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 -0.000013078 0.000010508 0.000027217 2 6 0.000013345 -0.000064710 -0.000040558 3 1 -0.000006747 -0.000001514 0.000003373 4 1 -0.000002589 -0.000009478 -0.000005954 5 6 0.000058363 -0.000114550 -0.000055824 6 6 0.000041205 0.000064169 0.000036937 7 8 0.000355981 -0.000150954 -0.000320841 8 8 0.000101890 0.000226878 -0.000046511 9 8 0.000011324 -0.000009417 0.000138969 10 8 -0.000285644 0.000020888 0.000080966 11 6 0.000021128 0.000005587 0.000136919 12 1 -0.000001233 0.000000101 0.000018313 13 1 -0.000002904 -0.000000824 0.000007630 14 1 0.000008087 0.000003493 0.000011517 15 6 -0.000290576 0.000018070 0.000015693 16 1 -0.000028864 0.000006322 0.000008445 17 1 -0.000031411 -0.000001789 -0.000005485 18 1 -0.000018512 0.000002463 0.000002131 19 6 0.000015176 0.000028158 0.000023499 20 1 0.000000641 0.000006071 0.000005948 21 6 0.000047529 -0.000034227 -0.000037090 22 1 0.000006889 -0.000005246 -0.000005294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355981 RMS 0.000093123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.022272399 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.20001 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351721 1.609340 0.232282 2 6 0 -1.119401 1.036401 0.310609 3 1 0 0.510930 2.462297 0.929638 4 1 0 -1.750790 1.581591 1.046705 5 6 0 -1.267707 -0.439378 0.561958 6 6 0 1.506399 0.653806 0.390908 7 8 0 -0.971436 -1.054599 1.558186 8 8 0 2.356548 0.680780 1.246841 9 8 0 1.515114 -0.277460 -0.620791 10 8 0 -1.873567 -1.037217 -0.516712 11 6 0 2.567209 -1.280281 -0.567647 12 1 0 3.545568 -0.793419 -0.502107 13 1 0 2.398267 -1.929576 0.297753 14 1 0 2.434072 -1.812169 -1.515197 15 6 0 -2.067302 -2.476243 -0.434910 16 1 0 -2.726685 -2.676644 -1.285649 17 1 0 -1.095800 -2.967545 -0.545314 18 1 0 -2.532737 -2.743488 0.519672 19 6 0 -0.014661 2.023449 -1.192172 20 1 0 0.591461 2.520868 -1.911264 21 6 0 -1.263021 1.535290 -1.126129 22 1 0 -2.108701 1.455179 -1.767905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580695 0.000000 3 H 1.113188 2.252633 0.000000 4 H 2.254908 1.112530 2.429965 0.000000 5 C 2.632201 1.504358 3.423223 2.133697 0.000000 6 C 1.507146 2.654742 2.133502 3.449658 2.986633 7 O 3.256584 2.439389 3.867950 2.796158 1.207784 8 O 2.431231 3.617350 2.584710 4.209720 3.854744 9 O 2.375128 3.087783 3.304313 4.111295 3.028070 10 O 3.537961 2.356505 4.474858 3.052458 1.374047 11 C 3.728027 4.441784 4.525156 5.426008 4.085304 12 H 4.063648 5.076483 4.675319 6.007570 4.942186 13 H 4.088589 4.601214 4.821812 5.486702 3.966089 14 H 4.369965 4.906637 5.286469 5.966072 4.461199 15 C 4.794665 3.713890 5.735717 4.331441 2.404561 16 H 5.490935 4.349494 6.465165 4.952253 3.247711 17 H 4.862906 4.094477 5.851517 4.863967 2.765363 18 H 5.229704 4.040889 6.044186 4.426682 2.628880 19 C 1.528003 2.110229 2.229553 2.867395 3.273013 20 H 2.341612 3.172918 2.842646 3.888183 4.282101 21 C 2.111435 1.527657 2.869220 2.227392 2.597879 22 H 3.174617 2.339724 3.892748 2.840090 3.118474 6 7 8 9 10 6 C 0.000000 7 O 3.228134 0.000000 8 O 1.206691 3.766159 0.000000 9 O 1.375088 3.396295 2.261479 0.000000 10 O 3.886837 2.262597 4.894436 3.474366 0.000000 11 C 2.405169 4.134260 2.680020 1.454435 4.447715 12 H 2.655211 4.971554 2.577955 2.098343 5.424636 13 H 2.734587 3.702590 2.777853 2.086425 4.439394 14 H 3.251899 4.649417 3.721513 1.999945 4.489240 15 C 4.821879 2.682243 5.689071 4.207481 1.454311 16 H 5.641076 3.714745 6.597353 4.918432 2.001698 17 H 4.556548 2.845969 5.332992 3.749550 2.081323 18 H 5.279470 2.523593 6.013277 4.875146 2.102369 19 C 2.587603 4.237247 3.657072 2.821501 3.644099 20 H 3.102100 5.221465 4.058951 3.217000 4.547649 21 C 3.278430 3.741403 4.411628 3.355512 2.713291 22 H 4.286213 4.319171 5.443054 4.177313 2.798715 11 12 13 14 15 11 C 0.000000 12 H 1.094768 0.000000 13 H 1.095008 1.801924 0.000000 14 H 1.094752 1.816488 1.817100 0.000000 15 C 4.788177 5.860095 4.558173 4.676577 0.000000 16 H 5.521836 6.595577 5.415755 5.237692 1.094853 17 H 4.032988 5.125523 3.741209 3.838692 1.094250 18 H 5.415966 6.464719 5.002649 5.447681 1.095115 19 C 4.239189 4.591968 4.865029 4.562084 5.003400 20 H 4.489724 4.658000 5.286847 4.725177 5.849766 21 C 4.786440 5.379109 5.238107 5.002535 4.149343 22 H 5.548648 6.215239 6.003021 5.601447 4.151465 16 17 18 19 20 16 H 0.000000 17 H 1.814526 0.000000 18 H 1.816939 1.802549 0.000000 19 C 5.427218 5.147554 5.656395 0.000000 20 H 6.198034 5.902147 6.586616 1.063909 0.000000 21 C 4.461855 4.543218 4.756972 1.342037 2.242076 22 H 4.205524 4.699062 4.800168 2.244862 2.906394 21 22 21 C 0.000000 22 H 1.064645 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2263306 0.8144938 0.6499524 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.0751872415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000358 -0.000002 0.000191 Rot= 1.000000 0.000021 0.000040 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205121231353 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.14D-05 Max=5.91D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=4.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.35D-07 Max=9.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=1.69D-08 NDo= 69 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 -0.000012350 0.000009601 0.000025773 2 6 0.000013302 -0.000062862 -0.000038283 3 1 -0.000006462 -0.000001528 0.000003162 4 1 -0.000002363 -0.000009194 -0.000005611 5 6 0.000056208 -0.000112220 -0.000053680 6 6 0.000040721 0.000061935 0.000035087 7 8 0.000339116 -0.000146002 -0.000315393 8 8 0.000097977 0.000220150 -0.000047265 9 8 0.000012784 -0.000009177 0.000134381 10 8 -0.000273222 0.000021541 0.000081387 11 6 0.000020832 0.000004299 0.000134264 12 1 -0.000001448 -0.000000190 0.000018138 13 1 -0.000003008 -0.000000824 0.000007211 14 1 0.000008105 0.000003487 0.000011458 15 6 -0.000279554 0.000018305 0.000015416 16 1 -0.000027832 0.000006494 0.000009160 17 1 -0.000030963 -0.000001310 -0.000005874 18 1 -0.000017014 0.000002285 0.000001899 19 6 0.000013491 0.000026913 0.000022573 20 1 0.000000448 0.000005806 0.000005697 21 6 0.000044762 -0.000032551 -0.000034563 22 1 0.000006468 -0.000004958 -0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339116 RMS 0.000089950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 17 Maximum DWI gradient std dev = 0.023123131 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.37688 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351223 1.609738 0.233266 2 6 0 -1.118903 1.034066 0.309036 3 1 0 0.508008 2.462277 0.931673 4 1 0 -1.752352 1.577575 1.044625 5 6 0 -1.265526 -0.442139 0.558789 6 6 0 1.507675 0.656357 0.392022 7 8 0 -0.960652 -1.059991 1.550763 8 8 0 2.359847 0.687410 1.245805 9 8 0 1.515456 -0.277858 -0.616952 10 8 0 -1.882336 -1.036875 -0.515476 11 6 0 2.568029 -1.280117 -0.562245 12 1 0 3.546075 -0.793062 -0.493272 13 1 0 2.396607 -1.930417 0.301925 14 1 0 2.437802 -1.810983 -1.510759 15 6 0 -2.078500 -2.475594 -0.434266 16 1 0 -2.741335 -2.673866 -1.282825 17 1 0 -1.108516 -2.969057 -0.548404 18 1 0 -2.541149 -2.742461 0.521748 19 6 0 -0.013958 2.024591 -1.191295 20 1 0 0.592174 2.523981 -1.909013 21 6 0 -1.261453 1.533938 -1.127485 22 1 0 -2.106129 1.452752 -1.770465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580635 0.000000 3 H 1.113183 2.252621 0.000000 4 H 2.254853 1.112543 2.429955 0.000000 5 C 2.632497 1.504346 3.423463 2.133608 0.000000 6 C 1.507157 2.654894 2.133519 3.449973 2.987498 7 O 3.253347 2.439672 3.866084 2.799950 1.207767 8 O 2.431152 3.619310 2.584210 4.212250 3.858912 9 O 2.375148 3.085197 3.304773 4.108776 3.023775 10 O 3.543157 2.356151 4.477951 3.047320 1.374122 11 C 3.728047 4.439373 4.525592 5.423479 4.081062 12 H 4.063051 5.073865 4.675205 6.004862 4.937760 13 H 4.089134 4.598589 4.822774 5.483746 3.961334 14 H 4.369985 4.904702 5.286807 5.964034 4.457735 15 C 4.799905 3.713628 5.739197 4.326854 2.404584 16 H 5.496518 4.349145 6.468554 4.946702 3.248101 17 H 4.869005 4.093934 5.856890 4.860465 2.763302 18 H 5.233610 4.041062 6.046047 4.422478 2.630602 19 C 1.528016 2.110222 2.229576 2.867259 3.273221 20 H 2.341636 3.172913 2.842602 3.887990 4.282402 21 C 2.111424 1.527674 2.869310 2.227319 2.597772 22 H 3.174612 2.339709 3.892865 2.839977 3.118117 6 7 8 9 10 6 C 0.000000 7 O 3.221982 0.000000 8 O 1.206693 3.764589 0.000000 9 O 1.375080 3.382578 2.261549 0.000000 10 O 3.896506 2.262605 4.906260 3.483015 0.000000 11 C 2.405183 4.118841 2.680214 1.454450 4.457253 12 H 2.653231 4.955796 2.573581 2.098605 5.433929 13 H 2.736734 3.686249 2.783034 2.086076 4.447013 14 H 3.251688 4.635342 3.721114 2.000022 4.500380 15 C 4.832444 2.682136 5.703171 4.216626 1.454300 16 H 5.652396 3.715460 6.611672 4.929960 2.001610 17 H 4.568641 2.841284 5.349624 3.759319 2.081636 18 H 5.287888 2.527359 6.025615 4.881286 2.102116 19 C 2.587339 4.234354 3.655470 2.823163 3.649676 20 H 3.101761 5.217871 4.055926 3.220585 4.554650 21 C 3.278280 3.740583 4.411681 3.354768 2.714614 22 H 4.286044 4.319323 5.443214 4.176300 2.797020 11 12 13 14 15 11 C 0.000000 12 H 1.094785 0.000000 13 H 1.095019 1.801996 0.000000 14 H 1.094741 1.816511 1.817082 0.000000 15 C 4.799560 5.871136 4.567908 4.690152 0.000000 16 H 5.536345 6.610018 5.427946 5.255471 1.094858 17 H 4.045948 5.138405 3.753361 3.852743 1.094259 18 H 5.423762 6.471840 5.008910 5.457902 1.095091 19 C 4.240690 4.593499 4.866479 4.563421 5.008701 20 H 4.493211 4.661826 5.290169 4.728304 5.856888 21 C 4.785742 5.378613 5.237019 5.001987 4.150237 22 H 5.547623 6.214684 6.001272 5.600600 4.149469 16 17 18 19 20 16 H 0.000000 17 H 1.814555 0.000000 18 H 1.816938 1.802501 0.000000 19 C 5.433457 5.152463 5.660918 0.000000 20 H 6.206610 5.909066 6.592550 1.063911 0.000000 21 C 4.463160 4.542652 4.758695 1.342034 2.242076 22 H 4.203600 4.694790 4.800343 2.244909 2.906470 21 22 21 C 0.000000 22 H 1.064656 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2291606 0.8133234 0.6485793 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.0407477151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000357 -0.000002 0.000195 Rot= 1.000000 0.000021 0.000040 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205155182254 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.12D-05 Max=5.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=4.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.33D-07 Max=9.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=1.69D-08 NDo= 69 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 -0.000011628 0.000008712 0.000024382 2 6 0.000013200 -0.000060929 -0.000036176 3 1 -0.000006180 -0.000001550 0.000002958 4 1 -0.000002149 -0.000008897 -0.000005300 5 6 0.000053957 -0.000109804 -0.000051439 6 6 0.000040055 0.000059596 0.000033313 7 8 0.000322037 -0.000140583 -0.000309311 8 8 0.000093644 0.000212640 -0.000047391 9 8 0.000014316 -0.000008585 0.000129320 10 8 -0.000260653 0.000021936 0.000081713 11 6 0.000020659 0.000003334 0.000130977 12 1 -0.000001681 -0.000000460 0.000017892 13 1 -0.000003076 -0.000000793 0.000006717 14 1 0.000008119 0.000003526 0.000011364 15 6 -0.000268425 0.000018330 0.000015397 16 1 -0.000026712 0.000006636 0.000009918 17 1 -0.000030557 -0.000000821 -0.000006173 18 1 -0.000015525 0.000002124 0.000001619 19 6 0.000011997 0.000025665 0.000021644 20 1 0.000000280 0.000005540 0.000005458 21 6 0.000042235 -0.000030936 -0.000032270 22 1 0.000006087 -0.000004683 -0.000004611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322037 RMS 0.000086654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 22 Maximum DWI gradient std dev = 0.024117237 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.55375 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350731 1.610117 0.234230 2 6 0 -1.118389 1.031722 0.307488 3 1 0 0.505105 2.462237 0.933678 4 1 0 -1.753862 1.573542 1.042598 5 6 0 -1.263360 -0.444910 0.555604 6 6 0 1.508966 0.658907 0.393106 7 8 0 -0.949967 -1.065419 1.543232 8 8 0 2.363137 0.694055 1.244735 9 8 0 1.515859 -0.278248 -0.613128 10 8 0 -1.891065 -1.036503 -0.514175 11 6 0 2.568873 -1.279978 -0.556781 12 1 0 3.546602 -0.792770 -0.484214 13 1 0 2.394834 -1.931327 0.306089 14 1 0 2.441672 -1.809761 -1.506298 15 6 0 -2.089670 -2.474909 -0.433587 16 1 0 -2.756203 -2.670982 -1.279765 17 1 0 -1.121258 -2.970519 -0.551791 18 1 0 -2.549240 -2.741478 0.523968 19 6 0 -0.013292 2.025722 -1.190422 20 1 0 0.592827 2.527077 -1.906783 21 6 0 -1.259919 1.532601 -1.128803 22 1 0 -2.103614 1.450367 -1.772954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580576 0.000000 3 H 1.113179 2.252603 0.000000 4 H 2.254796 1.112556 2.429933 0.000000 5 C 2.632813 1.504334 3.423728 2.133519 0.000000 6 C 1.507167 2.655055 2.133531 3.450282 2.988412 7 O 3.250199 2.439965 3.864344 2.803747 1.207748 8 O 2.431064 3.621254 2.583700 4.214741 3.863111 9 O 2.375176 3.082664 3.305222 4.106291 3.019564 10 O 3.548289 2.355783 4.480970 3.042153 1.374199 11 C 3.728069 4.436983 4.526011 5.420943 4.076855 12 H 4.062464 5.071262 4.675060 6.002124 4.933351 13 H 4.089664 4.595911 4.823728 5.480715 3.956523 14 H 4.370015 4.902844 5.287129 5.962056 4.454382 15 C 4.805099 3.713360 5.742620 4.322250 2.404618 16 H 5.502092 4.348772 6.471893 4.941056 3.248470 17 H 4.875121 4.093446 5.862296 4.857031 2.761379 18 H 5.237380 4.041192 6.047771 4.418257 2.632244 19 C 1.528030 2.110216 2.229593 2.867129 3.273424 20 H 2.341659 3.172908 2.842555 3.887805 4.282697 21 C 2.111412 1.527692 2.869384 2.227248 2.597651 22 H 3.174605 2.339695 3.892962 2.839864 3.117738 6 7 8 9 10 6 C 0.000000 7 O 3.215967 0.000000 8 O 1.206696 3.763179 0.000000 9 O 1.375069 3.368950 2.261617 0.000000 10 O 3.906121 2.262614 4.918011 3.491686 0.000000 11 C 2.405195 4.103453 2.680409 1.454468 4.466782 12 H 2.651228 4.940041 2.569144 2.098873 5.443209 13 H 2.738913 3.669880 2.788314 2.085720 4.454490 14 H 3.251460 4.621352 3.720678 2.000103 4.511635 15 C 4.842975 2.682051 5.717219 4.225801 1.454288 16 H 5.663773 3.716131 6.626026 4.941669 2.001528 17 H 4.580790 2.836876 5.366342 3.769147 2.081931 18 H 5.296109 2.530957 6.037702 4.887281 2.101874 19 C 2.587087 4.231475 3.653868 2.824863 3.655211 20 H 3.101430 5.214293 4.052905 3.224187 4.561598 21 C 3.278151 3.739726 4.411732 3.354108 2.715954 22 H 4.285903 4.319395 5.443375 4.175392 2.795393 11 12 13 14 15 11 C 0.000000 12 H 1.094802 0.000000 13 H 1.095029 1.802071 0.000000 14 H 1.094729 1.816534 1.817064 0.000000 15 C 4.810931 5.882153 4.577487 4.703849 0.000000 16 H 5.551038 6.624645 5.440147 5.273606 1.094864 17 H 4.058943 5.151318 3.765473 3.866900 1.094268 18 H 5.431305 6.478671 5.014747 5.468023 1.095068 19 C 4.242256 4.595157 4.867942 4.564817 5.013964 20 H 4.496770 4.665820 5.293525 4.731467 5.863955 21 C 4.785129 5.378242 5.235927 5.001566 4.151138 22 H 5.546711 6.214294 5.999527 5.599926 4.147517 16 17 18 19 20 16 H 0.000000 17 H 1.814583 0.000000 18 H 1.816936 1.802456 0.000000 19 C 5.439721 5.157312 5.665365 0.000000 20 H 6.215220 5.915881 6.598394 1.063913 0.000000 21 C 4.464500 4.542054 4.760435 1.342030 2.242076 22 H 4.201740 4.690468 4.800624 2.244955 2.906546 21 22 21 C 0.000000 22 H 1.064666 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2320083 0.8121531 0.6471971 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.0060737230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000356 -0.000002 0.000199 Rot= 1.000000 0.000021 0.000039 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205187835834 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.10D-05 Max=5.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=3.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.31D-07 Max=8.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=1.73D-08 NDo= 69 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 -0.000010930 0.000007856 0.000023011 2 6 0.000013043 -0.000058929 -0.000034202 3 1 -0.000005900 -0.000001572 0.000002754 4 1 -0.000001945 -0.000008585 -0.000005018 5 6 0.000051626 -0.000107287 -0.000049066 6 6 0.000039215 0.000057135 0.000031599 7 8 0.000304757 -0.000134699 -0.000302613 8 8 0.000088908 0.000204372 -0.000046889 9 8 0.000015924 -0.000007684 0.000123812 10 8 -0.000247954 0.000022120 0.000081935 11 6 0.000020618 0.000002670 0.000127089 12 1 -0.000001930 -0.000000710 0.000017573 13 1 -0.000003101 -0.000000726 0.000006153 14 1 0.000008130 0.000003606 0.000011239 15 6 -0.000257175 0.000018166 0.000015583 16 1 -0.000025496 0.000006752 0.000010721 17 1 -0.000030199 -0.000000315 -0.000006387 18 1 -0.000014041 0.000001974 0.000001280 19 6 0.000010678 0.000024385 0.000020687 20 1 0.000000132 0.000005266 0.000005224 21 6 0.000039904 -0.000029377 -0.000030181 22 1 0.000005735 -0.000004419 -0.000004306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304757 RMS 0.000083240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 17 Maximum DWI gradient std dev = 0.025290057 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.73062 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350246 1.610475 0.235174 2 6 0 -1.117861 1.029370 0.305958 3 1 0 0.502221 2.462177 0.935654 4 1 0 -1.755324 1.569494 1.040613 5 6 0 -1.261212 -0.447690 0.552403 6 6 0 1.510271 0.661453 0.394164 7 8 0 -0.939380 -1.070880 1.535595 8 8 0 2.366407 0.700702 1.243646 9 8 0 1.516332 -0.278621 -0.609329 10 8 0 -1.899759 -1.036104 -0.512804 11 6 0 2.569750 -1.279854 -0.551267 12 1 0 3.547155 -0.792530 -0.474937 13 1 0 2.392955 -1.932303 0.310225 14 1 0 2.445696 -1.808484 -1.501829 15 6 0 -2.100820 -2.474191 -0.432863 16 1 0 -2.771302 -2.667995 -1.276447 17 1 0 -1.134041 -2.971934 -0.555469 18 1 0 -2.557008 -2.740539 0.526345 19 6 0 -0.012657 2.026843 -1.189555 20 1 0 0.593427 2.530157 -1.904574 21 6 0 -1.258414 1.531276 -1.130089 22 1 0 -2.101149 1.448019 -1.775383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580517 0.000000 3 H 1.113177 2.252580 0.000000 4 H 2.254737 1.112569 2.429899 0.000000 5 C 2.633149 1.504324 3.424018 2.133431 0.000000 6 C 1.507176 2.655225 2.133538 3.450586 2.989373 7 O 3.247137 2.440268 3.862723 2.807552 1.207728 8 O 2.430969 3.623176 2.583185 4.217190 3.867329 9 O 2.375210 3.080188 3.305656 4.103848 3.015452 10 O 3.553361 2.355401 4.483916 3.036956 1.374278 11 C 3.728095 4.434616 4.526412 5.418406 4.072696 12 H 4.061886 5.068678 4.674881 5.999361 4.928969 13 H 4.090179 4.593185 4.824675 5.477615 3.951665 14 H 4.370054 4.901066 5.287434 5.960144 4.451157 15 C 4.810250 3.713086 5.745989 4.317625 2.404662 16 H 5.507664 4.348376 6.475183 4.935310 3.248818 17 H 4.881261 4.093013 5.867739 4.853663 2.759595 18 H 5.241014 4.041278 6.049352 4.414017 2.633804 19 C 1.528042 2.110211 2.229602 2.867003 3.273625 20 H 2.341681 3.172905 2.842505 3.887626 4.282989 21 C 2.111399 1.527710 2.869444 2.227180 2.597517 22 H 3.174597 2.339680 3.893041 2.839751 3.117338 6 7 8 9 10 6 C 0.000000 7 O 3.210082 0.000000 8 O 1.206702 3.761909 0.000000 9 O 1.375054 3.355427 2.261684 0.000000 10 O 3.915685 2.262625 4.929684 3.500396 0.000000 11 C 2.405204 4.088111 2.680608 1.454486 4.476316 12 H 2.649208 4.924298 2.564651 2.099145 5.452489 13 H 2.741121 3.653496 2.793688 2.085356 4.461831 14 H 3.251215 4.607466 3.720206 2.000189 4.523022 15 C 4.853475 2.681987 5.731208 4.235028 1.454274 16 H 5.675212 3.716758 6.640409 4.953580 2.001451 17 H 4.593005 2.832746 5.383141 3.779063 2.082207 18 H 5.304128 2.534377 6.049518 4.893148 2.101644 19 C 2.586844 4.228611 3.652268 2.826594 3.660709 20 H 3.101105 5.210732 4.049895 3.227792 4.568503 21 C 3.278042 3.738833 4.411780 3.353525 2.717315 22 H 4.285787 4.319390 5.443535 4.174582 2.793838 11 12 13 14 15 11 C 0.000000 12 H 1.094820 0.000000 13 H 1.095041 1.802149 0.000000 14 H 1.094718 1.816557 1.817045 0.000000 15 C 4.822311 5.893164 4.586920 4.717697 0.000000 16 H 5.565937 6.639479 5.452368 5.292128 1.094869 17 H 4.072005 5.164290 3.777560 3.881203 1.094277 18 H 5.438612 6.485223 5.020168 5.478072 1.095047 19 C 4.243876 4.596934 4.869409 4.566262 5.019196 20 H 4.500386 4.669970 5.296902 4.734649 5.870980 21 C 4.784592 5.377992 5.234823 5.001262 4.152052 22 H 5.545904 6.214061 5.997775 5.599415 4.145611 16 17 18 19 20 16 H 0.000000 17 H 1.814610 0.000000 18 H 1.816933 1.802415 0.000000 19 C 5.446024 5.162107 5.669742 0.000000 20 H 6.223883 5.922604 6.604154 1.063915 0.000000 21 C 4.465884 4.541427 4.762197 1.342027 2.242077 22 H 4.199953 4.686093 4.801018 2.245002 2.906623 21 22 21 C 0.000000 22 H 1.064677 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2348727 0.8109804 0.6458063 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9710675368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000355 -0.000002 0.000203 Rot= 1.000000 0.000022 0.000039 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205219146737 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=5.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.29D-07 Max=8.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=1.76D-08 NDo= 69 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 -0.000010242 0.000007017 0.000021646 2 6 0.000012832 -0.000056843 -0.000032340 3 1 -0.000005617 -0.000001597 0.000002548 4 1 -0.000001751 -0.000008256 -0.000004758 5 6 0.000049202 -0.000104670 -0.000046578 6 6 0.000038177 0.000054553 0.000029920 7 8 0.000287305 -0.000128374 -0.000295294 8 8 0.000083802 0.000195384 -0.000045743 9 8 0.000017607 -0.000006515 0.000117865 10 8 -0.000235125 0.000022130 0.000082068 11 6 0.000020723 0.000002290 0.000122632 12 1 -0.000002198 -0.000000941 0.000017183 13 1 -0.000003083 -0.000000624 0.000005524 14 1 0.000008138 0.000003721 0.000011092 15 6 -0.000245796 0.000017829 0.000015931 16 1 -0.000024178 0.000006848 0.000011570 17 1 -0.000029891 0.000000211 -0.000006519 18 1 -0.000012558 0.000001842 0.000000874 19 6 0.000009509 0.000023050 0.000019679 20 1 0.000000004 0.000004983 0.000004992 21 6 0.000037733 -0.000027873 -0.000028271 22 1 0.000005407 -0.000004164 -0.000004022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295294 RMS 0.000079709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 9 Maximum DWI gradient std dev = 0.026676574 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 12.90750 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349769 1.610813 0.236098 2 6 0 -1.117319 1.027008 0.304442 3 1 0 0.499352 2.462095 0.937601 4 1 0 -1.756742 1.565433 1.038662 5 6 0 -1.259082 -0.450478 0.549186 6 6 0 1.511586 0.663993 0.395198 7 8 0 -0.928888 -1.076369 1.527852 8 8 0 2.369643 0.707335 1.242551 9 8 0 1.516883 -0.278964 -0.605565 10 8 0 -1.908424 -1.035681 -0.511359 11 6 0 2.570671 -1.279732 -0.545717 12 1 0 3.547743 -0.792330 -0.465446 13 1 0 2.390976 -1.933339 0.314310 14 1 0 2.449892 -1.807132 -1.497370 15 6 0 -2.111958 -2.473442 -0.432082 16 1 0 -2.786648 -2.664908 -1.272847 17 1 0 -1.146880 -2.973307 -0.559437 18 1 0 -2.564450 -2.739644 0.528894 19 6 0 -0.012047 2.027952 -1.188695 20 1 0 0.593984 2.533217 -1.902384 21 6 0 -1.256933 1.529959 -1.131352 22 1 0 -2.098725 1.445701 -1.777763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580457 0.000000 3 H 1.113177 2.252552 0.000000 4 H 2.254674 1.112583 2.429852 0.000000 5 C 2.633504 1.504314 3.424331 2.133342 0.000000 6 C 1.507183 2.655402 2.133539 3.450885 2.990378 7 O 3.244155 2.440581 3.861217 2.811364 1.207707 8 O 2.430866 3.625071 2.582666 4.219592 3.871554 9 O 2.375249 3.077775 3.306075 4.101452 3.011454 10 O 3.558378 2.355008 4.486793 3.031726 1.374359 11 C 3.728121 4.432278 4.526794 5.415877 4.068597 12 H 4.061318 5.066115 4.674667 5.996578 4.924623 13 H 4.090680 4.590413 4.825617 5.474455 3.946767 14 H 4.370100 4.899375 5.287720 5.958307 4.448077 15 C 4.815361 3.712806 5.749304 4.312977 2.404718 16 H 5.513240 4.347958 6.478429 4.929458 3.249147 17 H 4.887431 4.092637 5.873227 4.850362 2.757952 18 H 5.244509 4.041316 6.050787 4.409756 2.635276 19 C 1.528054 2.110207 2.229606 2.866881 3.273827 20 H 2.341704 3.172902 2.842451 3.887451 4.283280 21 C 2.111385 1.527729 2.869491 2.227112 2.597372 22 H 3.174589 2.339666 3.893104 2.839637 3.116918 6 7 8 9 10 6 C 0.000000 7 O 3.204322 0.000000 8 O 1.206709 3.760758 0.000000 9 O 1.375036 3.342024 2.261751 0.000000 10 O 3.925202 2.262637 4.941271 3.509163 0.000000 11 C 2.405213 4.072832 2.680811 1.454505 4.485870 12 H 2.647172 4.908578 2.560111 2.099421 5.461784 13 H 2.743357 3.637111 2.799151 2.084986 4.469045 14 H 3.250952 4.593706 3.719697 2.000280 4.534564 15 C 4.863946 2.681941 5.745127 4.244329 1.454259 16 H 5.686719 3.717343 6.654817 4.965720 2.001380 17 H 4.605293 2.828899 5.400020 3.789096 2.082464 18 H 5.311939 2.537610 6.061043 4.898901 2.101425 19 C 2.586612 4.225759 3.650675 2.828344 3.666180 20 H 3.100787 5.207185 4.046903 3.231384 4.575372 21 C 3.277949 3.737904 4.411822 3.353015 2.718701 22 H 4.285694 4.319311 5.443692 4.173863 2.792355 11 12 13 14 15 11 C 0.000000 12 H 1.094839 0.000000 13 H 1.095053 1.802229 0.000000 14 H 1.094706 1.816580 1.817026 0.000000 15 C 4.833722 5.904191 4.596219 4.731732 0.000000 16 H 5.581066 6.654544 5.464618 5.311077 1.094875 17 H 4.085164 5.177352 3.789643 3.895696 1.094286 18 H 5.445695 6.491506 5.025179 5.488073 1.095028 19 C 4.245542 4.598824 4.870870 4.567745 5.024405 20 H 4.504044 4.674264 5.300287 4.737833 5.877972 21 C 4.784127 5.377858 5.233699 5.001069 4.152983 22 H 5.545193 6.213980 5.996006 5.599058 4.143756 16 17 18 19 20 16 H 0.000000 17 H 1.814636 0.000000 18 H 1.816928 1.802378 0.000000 19 C 5.452378 5.166856 5.674051 0.000000 20 H 6.232615 5.929243 6.609833 1.063917 0.000000 21 C 4.467321 4.540771 4.763982 1.342023 2.242077 22 H 4.198247 4.681661 4.801529 2.245048 2.906699 21 22 21 C 0.000000 22 H 1.064688 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2377530 0.8098027 0.6444075 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9356240670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000354 -0.000002 0.000207 Rot= 1.000000 0.000022 0.000038 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205249070453 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=1.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=5.72D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.27D-07 Max=8.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.79D-08 NDo= 69 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 -0.000009554 0.000006189 0.000020274 2 6 0.000012562 -0.000054655 -0.000030577 3 1 -0.000005333 -0.000001621 0.000002340 4 1 -0.000001565 -0.000007910 -0.000004518 5 6 0.000046698 -0.000101967 -0.000043953 6 6 0.000036952 0.000051859 0.000028281 7 8 0.000269704 -0.000121618 -0.000287375 8 8 0.000078342 0.000185714 -0.000043961 9 8 0.000019346 -0.000005126 0.000111500 10 8 -0.000222181 0.000021993 0.000082106 11 6 0.000020979 0.000002177 0.000117634 12 1 -0.000002487 -0.000001157 0.000016718 13 1 -0.000003016 -0.000000484 0.000004831 14 1 0.000008142 0.000003870 0.000010929 15 6 -0.000234279 0.000017331 0.000016400 16 1 -0.000022747 0.000006927 0.000012473 17 1 -0.000029646 0.000000767 -0.000006571 18 1 -0.000011069 0.000001726 0.000000384 19 6 0.000008470 0.000021640 0.000018606 20 1 -0.000000103 0.000004687 0.000004758 21 6 0.000035686 -0.000026424 -0.000026523 22 1 0.000005101 -0.000003919 -0.000003756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287375 RMS 0.000076068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.028340931 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.08437 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349299 1.611129 0.237001 2 6 0 -1.116764 1.024637 0.302935 3 1 0 0.496500 2.461992 0.939518 4 1 0 -1.758119 1.561362 1.036736 5 6 0 -1.256974 -0.453273 0.545951 6 6 0 1.512910 0.666524 0.396214 7 8 0 -0.918490 -1.081884 1.520006 8 8 0 2.372831 0.713939 1.241468 9 8 0 1.517525 -0.279266 -0.601846 10 8 0 -1.917067 -1.035235 -0.509835 11 6 0 2.571647 -1.279599 -0.540144 12 1 0 3.548373 -0.792156 -0.455746 13 1 0 2.388910 -1.934431 0.318325 14 1 0 2.454278 -1.805684 -1.492936 15 6 0 -2.123093 -2.472662 -0.431231 16 1 0 -2.802261 -2.661721 -1.268937 17 1 0 -1.159789 -2.974637 -0.563695 18 1 0 -2.571557 -2.738796 0.531630 19 6 0 -0.011458 2.029045 -1.187845 20 1 0 0.594505 2.536254 -1.900216 21 6 0 -1.255469 1.528646 -1.132597 22 1 0 -2.096333 1.443407 -1.780103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580399 0.000000 3 H 1.113178 2.252520 0.000000 4 H 2.254609 1.112598 2.429793 0.000000 5 C 2.633879 1.504305 3.424665 2.133253 0.000000 6 C 1.507189 2.655586 2.133536 3.451179 2.991426 7 O 3.241251 2.440902 3.859821 2.815186 1.207686 8 O 2.430758 3.626934 2.582147 4.221941 3.875772 9 O 2.375292 3.075431 3.306477 4.099111 3.007585 10 O 3.563344 2.354603 4.489602 3.026461 1.374441 11 C 3.728149 4.429974 4.527155 5.413362 4.064574 12 H 4.060758 5.063580 4.674416 5.993781 4.920325 13 H 4.091164 4.587600 4.826554 5.471246 3.941841 14 H 4.370153 4.897777 5.287985 5.956554 4.445163 15 C 4.820436 3.712519 5.752567 4.308304 2.404783 16 H 5.518825 4.347519 6.481630 4.923494 3.249458 17 H 4.893640 4.092322 5.878765 4.847130 2.756454 18 H 5.247861 4.041306 6.052069 4.405470 2.636655 19 C 1.528066 2.110204 2.229604 2.866760 3.274029 20 H 2.341726 3.172901 2.842394 3.887279 4.283571 21 C 2.111370 1.527749 2.869528 2.227046 2.597216 22 H 3.174580 2.339652 3.893152 2.839522 3.116480 6 7 8 9 10 6 C 0.000000 7 O 3.198679 0.000000 8 O 1.206717 3.759702 0.000000 9 O 1.375014 3.328757 2.261816 0.000000 10 O 3.934674 2.262650 4.952767 3.518008 0.000000 11 C 2.405220 4.057631 2.681019 1.454526 4.495463 12 H 2.645126 4.892893 2.555535 2.099701 5.471110 13 H 2.745616 3.620741 2.804695 2.084609 4.476141 14 H 3.250673 4.580095 3.719153 2.000375 4.546288 15 C 4.874390 2.681913 5.758965 4.253728 1.454243 16 H 5.698302 3.717887 6.669242 4.978118 2.001314 17 H 4.617662 2.825341 5.416975 3.799275 2.082703 18 H 5.319531 2.540644 6.072250 4.904554 2.101220 19 C 2.586388 4.222919 3.649095 2.830104 3.671629 20 H 3.100475 5.203652 4.043940 3.234948 4.582214 21 C 3.277872 3.736940 4.411858 3.352573 2.720116 22 H 4.285620 4.319158 5.443844 4.173232 2.790947 11 12 13 14 15 11 C 0.000000 12 H 1.094859 0.000000 13 H 1.095065 1.802313 0.000000 14 H 1.094694 1.816603 1.817007 0.000000 15 C 4.845189 5.915254 4.605399 4.745988 0.000000 16 H 5.596454 6.669865 5.476916 5.330495 1.094881 17 H 4.098455 5.190536 3.801744 3.910425 1.094294 18 H 5.452569 6.497527 5.029785 5.498053 1.095011 19 C 4.247243 4.600819 4.872315 4.569254 5.029596 20 H 4.507729 4.678690 5.303662 4.740998 5.884938 21 C 4.783729 5.377839 5.232549 5.000983 4.153932 22 H 5.544574 6.214046 5.994213 5.598850 4.141953 16 17 18 19 20 16 H 0.000000 17 H 1.814662 0.000000 18 H 1.816923 1.802345 0.000000 19 C 5.458795 5.171563 5.678293 0.000000 20 H 6.241432 5.935803 6.615434 1.063919 0.000000 21 C 4.468817 4.540084 4.765795 1.342019 2.242078 22 H 4.196630 4.677166 4.802163 2.245094 2.906776 21 22 21 C 0.000000 22 H 1.064698 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2406480 0.8086177 0.6430015 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.8996336727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000353 -0.000001 0.000210 Rot= 1.000000 0.000022 0.000037 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205277564184 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=2.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=5.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=8.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.81D-08 NDo= 69 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 -0.000008886 0.000005393 0.000018871 2 6 0.000012236 -0.000052390 -0.000028887 3 1 -0.000005048 -0.000001641 0.000002127 4 1 -0.000001388 -0.000007549 -0.000004295 5 6 0.000044121 -0.000099168 -0.000041181 6 6 0.000035536 0.000049042 0.000026671 7 8 0.000251985 -0.000114443 -0.000278879 8 8 0.000072562 0.000175400 -0.000041549 9 8 0.000021138 -0.000003548 0.000104746 10 8 -0.000209132 0.000021734 0.000082043 11 6 0.000021380 0.000002305 0.000112123 12 1 -0.000002798 -0.000001357 0.000016178 13 1 -0.000002898 -0.000000304 0.000004080 14 1 0.000008140 0.000004050 0.000010757 15 6 -0.000222629 0.000016683 0.000016956 16 1 -0.000021192 0.000006992 0.000013440 17 1 -0.000029475 0.000001361 -0.000006544 18 1 -0.000009572 0.000001623 -0.000000205 19 6 0.000007563 0.000020147 0.000017456 20 1 -0.000000194 0.000004377 0.000004516 21 6 0.000033740 -0.000025025 -0.000024919 22 1 0.000004810 -0.000003682 -0.000003505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278879 RMS 0.000072325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 21 Maximum DWI gradient std dev = 0.030354970 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.26124 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348836 1.611422 0.237881 2 6 0 -1.116197 1.022258 0.301431 3 1 0 0.493662 2.461866 0.941401 4 1 0 -1.759459 1.557285 1.034825 5 6 0 -1.254889 -0.456073 0.542701 6 6 0 1.514241 0.669041 0.397213 7 8 0 -0.908185 -1.087420 1.512055 8 8 0 2.375955 0.720496 1.240417 9 8 0 1.518270 -0.279517 -0.598185 10 8 0 -1.925696 -1.034769 -0.508228 11 6 0 2.572694 -1.279441 -0.534562 12 1 0 3.549056 -0.791992 -0.445842 13 1 0 2.386768 -1.935571 0.322246 14 1 0 2.458875 -1.804120 -1.488546 15 6 0 -2.134234 -2.471853 -0.430298 16 1 0 -2.818162 -2.658435 -1.264688 17 1 0 -1.172787 -2.975926 -0.568249 18 1 0 -2.578318 -2.737994 0.534570 19 6 0 -0.010884 2.030118 -1.187009 20 1 0 0.594997 2.539260 -1.898073 21 6 0 -1.254019 1.527334 -1.133833 22 1 0 -2.093968 1.441132 -1.782415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580341 0.000000 3 H 1.113180 2.252483 0.000000 4 H 2.254542 1.112612 2.429722 0.000000 5 C 2.634272 1.504297 3.425020 2.133163 0.000000 6 C 1.507195 2.655775 2.133528 3.451468 2.992513 7 O 3.238421 2.441233 3.858530 2.819021 1.207663 8 O 2.430645 3.628757 2.581628 4.224231 3.879968 9 O 2.375338 3.073164 3.306860 4.096836 3.003865 10 O 3.568263 2.354187 4.492347 3.021157 1.374526 11 C 3.728177 4.427710 4.527496 5.410872 4.060644 12 H 4.060207 5.061077 4.674127 5.990977 4.916091 13 H 4.091631 4.584752 4.827490 5.467998 3.936901 14 H 4.370211 4.896281 5.288227 5.954896 4.442437 15 C 4.825478 3.712228 5.755778 4.303602 2.404858 16 H 5.524425 4.347058 6.484790 4.917408 3.249750 17 H 4.899893 4.092068 5.884359 4.843969 2.755106 18 H 5.251065 4.041243 6.053191 4.401160 2.637934 19 C 1.528076 2.110202 2.229597 2.866641 3.274232 20 H 2.341747 3.172901 2.842335 3.887110 4.283863 21 C 2.111354 1.527769 2.869554 2.226980 2.597050 22 H 3.174569 2.339638 3.893187 2.839406 3.116024 6 7 8 9 10 6 C 0.000000 7 O 3.193145 0.000000 8 O 1.206727 3.758712 0.000000 9 O 1.374989 3.315645 2.261881 0.000000 10 O 3.944104 2.262663 4.964162 3.526953 0.000000 11 C 2.405226 4.042528 2.681232 1.454547 4.505116 12 H 2.643072 4.877257 2.550932 2.099984 5.480487 13 H 2.747895 3.604403 2.810310 2.084226 4.483132 14 H 3.250376 4.566657 3.718575 2.000474 4.558222 15 C 4.884809 2.681900 5.772710 4.263250 1.454225 16 H 5.709967 3.718388 6.683680 4.990803 2.001254 17 H 4.630122 2.822081 5.434002 3.809634 2.082922 18 H 5.326894 2.543466 6.083107 4.910120 2.101028 19 C 2.586174 4.220088 3.647534 2.831861 3.677062 20 H 3.100172 5.200129 4.041018 3.238463 4.589036 21 C 3.277809 3.735942 4.411888 3.352195 2.721562 22 H 4.285566 4.318934 5.443991 4.172685 2.789616 11 12 13 14 15 11 C 0.000000 12 H 1.094879 0.000000 13 H 1.095078 1.802399 0.000000 14 H 1.094681 1.816625 1.816988 0.000000 15 C 4.856736 5.926378 4.614475 4.760505 0.000000 16 H 5.612133 6.685475 5.489280 5.350429 1.094888 17 H 4.111913 5.203879 3.813890 3.925436 1.094303 18 H 5.459245 6.503295 5.033990 5.508034 1.094995 19 C 4.248970 4.602912 4.873733 4.570779 5.034776 20 H 4.511422 4.683234 5.307012 4.744123 5.891886 21 C 4.783393 5.377930 5.231368 5.000999 4.154904 22 H 5.544041 6.214257 5.992389 5.598786 4.140205 16 17 18 19 20 16 H 0.000000 17 H 1.814687 0.000000 18 H 1.816917 1.802315 0.000000 19 C 5.465288 5.176231 5.682469 0.000000 20 H 6.250349 5.942287 6.620959 1.063922 0.000000 21 C 4.470383 4.539365 4.767636 1.342016 2.242079 22 H 4.195110 4.672599 4.802928 2.245140 2.906853 21 22 21 C 0.000000 22 H 1.064708 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2435564 0.8074223 0.6415888 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.8629790671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Exercise 4 TS comp\Converged\SJ18152+2TS4IRC.chk" B after Tr= -0.000351 0.000000 0.000213 Rot= 1.000000 0.000022 0.000036 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205304587824 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=2.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.02D-05 Max=5.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=8.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.00D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.83D-08 NDo= 69 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 -0.000008216 0.000004605 0.000017448 2 6 0.000011848 -0.000050012 -0.000027269 3 1 -0.000004758 -0.000001658 0.000001908 4 1 -0.000001219 -0.000007167 -0.000004084 5 6 0.000041471 -0.000096300 -0.000038279 6 6 0.000033923 0.000046126 0.000025088 7 8 0.000234189 -0.000106873 -0.000269824 8 8 0.000066497 0.000164490 -0.000038512 9 8 0.000022955 -0.000001820 0.000097617 10 8 -0.000195990 0.000021372 0.000081891 11 6 0.000021923 0.000002656 0.000106133 12 1 -0.000003134 -0.000001547 0.000015561 13 1 -0.000002727 -0.000000083 0.000003275 14 1 0.000008128 0.000004256 0.000010582 15 6 -0.000210843 0.000015880 0.000017563 16 1 -0.000019496 0.000007048 0.000014481 17 1 -0.000029395 0.000002001 -0.000006437 18 1 -0.000008059 0.000001542 -0.000000911 19 6 0.000006759 0.000018562 0.000016223 20 1 -0.000000265 0.000004054 0.000004266 21 6 0.000031876 -0.000023679 -0.000023450 22 1 0.000004534 -0.000003455 -0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269824 RMS 0.000068493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.032817262 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17687 NET REACTION COORDINATE UP TO THIS POINT = 13.43812 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001486 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.148448 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05686 -13.43812 2 -0.05683 -13.26124 3 -0.05680 -13.08437 4 -0.05677 -12.90750 5 -0.05674 -12.73062 6 -0.05671 -12.55375 7 -0.05667 -12.37688 8 -0.05664 -12.20001 9 -0.05660 -12.02313 10 -0.05656 -11.84626 11 -0.05653 -11.66939 12 -0.05649 -11.49252 13 -0.05644 -11.31565 14 -0.05640 -11.13878 15 -0.05636 -10.96192 16 -0.05632 -10.78505 17 -0.05627 -10.60819 18 -0.05622 -10.43133 19 -0.05618 -10.25448 20 -0.05613 -10.07763 21 -0.05608 -9.90078 22 -0.05603 -9.72394 23 -0.05597 -9.54711 24 -0.05592 -9.37029 25 -0.05586 -9.19347 26 -0.05580 -9.01666 27 -0.05574 -8.83986 28 -0.05567 -8.66306 29 -0.05560 -8.48626 30 -0.05552 -8.30946 31 -0.05543 -8.13266 32 -0.05534 -7.95586 33 -0.05524 -7.77904 34 -0.05513 -7.60223 35 -0.05501 -7.42541 36 -0.05489 -7.24859 37 -0.05474 -7.07177 38 -0.05459 -6.89495 39 -0.05443 -6.71815 40 -0.05424 -6.54136 41 -0.05405 -6.36460 42 -0.05383 -6.18786 43 -0.05358 -6.01115 44 -0.05331 -5.83444 45 -0.05300 -5.65773 46 -0.05264 -5.48100 47 -0.05223 -5.30423 48 -0.05177 -5.12745 49 -0.05124 -4.95064 50 -0.05065 -4.77381 51 -0.04998 -4.59698 52 -0.04924 -4.42015 53 -0.04842 -4.24331 54 -0.04751 -4.06648 55 -0.04651 -3.88967 56 -0.04540 -3.71289 57 -0.04419 -3.53615 58 -0.04283 -3.35947 59 -0.04132 -3.18283 60 -0.03960 -3.00618 61 -0.03764 -2.82949 62 -0.03543 -2.65274 63 -0.03297 -2.47595 64 -0.03028 -2.29913 65 -0.02740 -2.12229 66 -0.02438 -1.94545 67 -0.02128 -1.76859 68 -0.01815 -1.59174 69 -0.01505 -1.41488 70 -0.01205 -1.23802 71 -0.00922 -1.06116 72 -0.00664 -0.88431 73 -0.00439 -0.70745 74 -0.00253 -0.53059 75 -0.00114 -0.35374 76 -0.00029 -0.17690 77 0.00000 0.00000 78 -0.00028 0.17690 79 -0.00111 0.35374 80 -0.00241 0.53060 81 -0.00412 0.70746 82 -0.00614 0.88431 83 -0.00838 1.06117 84 -0.01077 1.23802 85 -0.01324 1.41487 86 -0.01574 1.59173 87 -0.01824 1.76858 88 -0.02068 1.94543 89 -0.02307 2.12228 90 -0.02538 2.29913 91 -0.02759 2.47598 92 -0.02971 2.65283 93 -0.03173 2.82969 94 -0.03365 3.00654 95 -0.03547 3.18339 96 -0.03719 3.36024 97 -0.03880 3.53708 98 -0.04033 3.71393 99 -0.04177 3.89078 100 -0.04313 4.06762 101 -0.04441 4.24447 102 -0.04561 4.42131 103 -0.04675 4.59816 104 -0.04783 4.77501 105 -0.04885 4.95185 106 -0.04982 5.12870 107 -0.05074 5.30556 108 -0.05162 5.48241 109 -0.05245 5.65926 110 -0.05325 5.83612 111 -0.05401 6.01297 112 -0.05473 6.18983 113 -0.05543 6.36669 114 -0.05609 6.54354 115 -0.05673 6.72040 116 -0.05734 6.89726 117 -0.05792 7.07412 118 -0.05849 7.25098 119 -0.05903 7.42784 120 -0.05955 7.60470 121 -0.06005 7.78156 122 -0.06053 7.95842 123 -0.06099 8.13528 124 -0.06144 8.31214 125 -0.06187 8.48900 126 -0.06229 8.66586 127 -0.06269 8.84272 128 -0.06308 9.01958 129 -0.06346 9.19645 130 -0.06382 9.37331 131 -0.06417 9.55017 132 -0.06451 9.72703 133 -0.06484 9.90390 134 -0.06516 10.08076 135 -0.06547 10.25762 136 -0.06577 10.43448 137 -0.06606 10.61135 138 -0.06634 10.78821 139 -0.06661 10.96507 140 -0.06687 11.14194 141 -0.06713 11.31880 142 -0.06738 11.49566 143 -0.06762 11.67253 144 -0.06785 11.84939 145 -0.06808 12.02626 146 -0.06830 12.20312 147 -0.06852 12.37999 148 -0.06873 12.55685 149 -0.06893 12.73372 150 -0.06912 12.91059 151 -0.06931 13.08745 152 -0.06950 13.26432 153 -0.06968 13.44119 154 -0.06985 13.61805 155 -0.07002 13.79492 156 -0.07018 13.97179 157 -0.07034 14.14866 158 -0.07049 14.32552 159 -0.07064 14.50239 160 -0.07079 14.67926 161 -0.07092 14.85612 162 -0.07106 15.03299 163 -0.07119 15.20986 164 -0.07131 15.38672 165 -0.07143 15.56359 166 -0.07155 15.74046 167 -0.07166 15.91732 168 -0.07177 16.09419 169 -0.07187 16.27105 170 -0.07197 16.44792 171 -0.07207 16.62478 172 -0.07216 16.80165 173 -0.07225 16.97851 174 -0.07234 17.15538 175 -0.07242 17.33224 176 -0.07250 17.50911 177 -0.07257 17.68597 178 -0.07265 17.86284 179 -0.07272 18.03970 180 -0.07279 18.21657 181 -0.07285 18.39343 182 -0.07292 18.57029 183 -0.07298 18.74716 184 -0.07304 18.92402 185 -0.07309 19.10089 186 -0.07315 19.27775 187 -0.07320 19.45462 188 -0.07325 19.63148 189 -0.07330 19.80834 190 -0.07335 19.98520 191 -0.07339 20.16207 192 -0.07343 20.33893 193 -0.07347 20.51579 194 -0.07351 20.69265 195 -0.07355 20.86951 196 -0.07359 21.04636 197 -0.07362 21.22322 198 -0.07366 21.40008 199 -0.07369 21.57694 200 -0.07372 21.75379 201 -0.07375 21.93065 202 -0.07378 22.10751 203 -0.07381 22.28437 204 -0.07383 22.46123 205 -0.07386 22.63809 -------------------------------------------------------------------------- Total number of points: 204 Total number of gradient calculations: 205 Total number of Hessian calculations: 205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348836 1.611422 0.237881 2 6 0 -1.116197 1.022258 0.301431 3 1 0 0.493662 2.461866 0.941401 4 1 0 -1.759459 1.557285 1.034825 5 6 0 -1.254889 -0.456073 0.542701 6 6 0 1.514241 0.669041 0.397213 7 8 0 -0.908185 -1.087420 1.512055 8 8 0 2.375955 0.720496 1.240417 9 8 0 1.518270 -0.279517 -0.598185 10 8 0 -1.925696 -1.034769 -0.508228 11 6 0 2.572694 -1.279441 -0.534562 12 1 0 3.549056 -0.791992 -0.445842 13 1 0 2.386768 -1.935571 0.322246 14 1 0 2.458875 -1.804120 -1.488546 15 6 0 -2.134234 -2.471853 -0.430298 16 1 0 -2.818162 -2.658435 -1.264688 17 1 0 -1.172787 -2.975926 -0.568249 18 1 0 -2.578318 -2.737994 0.534570 19 6 0 -0.010884 2.030118 -1.187009 20 1 0 0.594997 2.539260 -1.898073 21 6 0 -1.254019 1.527334 -1.133833 22 1 0 -2.093968 1.441132 -1.782415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580341 0.000000 3 H 1.113180 2.252483 0.000000 4 H 2.254542 1.112612 2.429722 0.000000 5 C 2.634272 1.504297 3.425020 2.133163 0.000000 6 C 1.507195 2.655775 2.133528 3.451468 2.992513 7 O 3.238421 2.441233 3.858530 2.819021 1.207663 8 O 2.430645 3.628757 2.581628 4.224231 3.879968 9 O 2.375338 3.073164 3.306860 4.096836 3.003865 10 O 3.568263 2.354187 4.492347 3.021157 1.374526 11 C 3.728177 4.427710 4.527496 5.410872 4.060644 12 H 4.060207 5.061077 4.674127 5.990977 4.916091 13 H 4.091631 4.584752 4.827490 5.467998 3.936901 14 H 4.370211 4.896281 5.288227 5.954896 4.442437 15 C 4.825478 3.712228 5.755778 4.303602 2.404858 16 H 5.524425 4.347058 6.484790 4.917408 3.249750 17 H 4.899893 4.092068 5.884359 4.843969 2.755106 18 H 5.251065 4.041243 6.053191 4.401160 2.637934 19 C 1.528076 2.110202 2.229597 2.866641 3.274232 20 H 2.341747 3.172901 2.842335 3.887110 4.283863 21 C 2.111354 1.527769 2.869554 2.226980 2.597050 22 H 3.174569 2.339638 3.893187 2.839406 3.116024 6 7 8 9 10 6 C 0.000000 7 O 3.193145 0.000000 8 O 1.206727 3.758712 0.000000 9 O 1.374989 3.315645 2.261881 0.000000 10 O 3.944104 2.262663 4.964162 3.526953 0.000000 11 C 2.405226 4.042528 2.681232 1.454547 4.505116 12 H 2.643072 4.877257 2.550932 2.099984 5.480487 13 H 2.747895 3.604403 2.810310 2.084226 4.483132 14 H 3.250376 4.566657 3.718575 2.000474 4.558222 15 C 4.884809 2.681900 5.772710 4.263250 1.454225 16 H 5.709967 3.718388 6.683680 4.990803 2.001254 17 H 4.630122 2.822081 5.434002 3.809634 2.082922 18 H 5.326894 2.543466 6.083107 4.910120 2.101028 19 C 2.586174 4.220088 3.647534 2.831861 3.677062 20 H 3.100172 5.200129 4.041018 3.238463 4.589036 21 C 3.277809 3.735942 4.411888 3.352195 2.721562 22 H 4.285566 4.318934 5.443991 4.172685 2.789616 11 12 13 14 15 11 C 0.000000 12 H 1.094879 0.000000 13 H 1.095078 1.802399 0.000000 14 H 1.094681 1.816625 1.816988 0.000000 15 C 4.856736 5.926378 4.614475 4.760505 0.000000 16 H 5.612133 6.685475 5.489280 5.350429 1.094888 17 H 4.111913 5.203879 3.813890 3.925436 1.094303 18 H 5.459245 6.503295 5.033990 5.508034 1.094995 19 C 4.248970 4.602912 4.873733 4.570779 5.034776 20 H 4.511422 4.683234 5.307012 4.744123 5.891886 21 C 4.783393 5.377930 5.231368 5.000999 4.154904 22 H 5.544041 6.214257 5.992389 5.598786 4.140205 16 17 18 19 20 16 H 0.000000 17 H 1.814687 0.000000 18 H 1.816917 1.802315 0.000000 19 C 5.465288 5.176231 5.682469 0.000000 20 H 6.250349 5.942287 6.620959 1.063922 0.000000 21 C 4.470383 4.539365 4.767636 1.342016 2.242079 22 H 4.195110 4.672599 4.802928 2.245140 2.906853 21 22 21 C 0.000000 22 H 1.064708 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2435564 0.8074223 0.6415888 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18795 -1.18409 -1.15306 -1.12634 -1.12158 Alpha occ. eigenvalues -- -0.98012 -0.96406 -0.89401 -0.88417 -0.78266 Alpha occ. eigenvalues -- -0.76762 -0.70469 -0.66936 -0.65157 -0.62643 Alpha occ. eigenvalues -- -0.61691 -0.60824 -0.60070 -0.58721 -0.54654 Alpha occ. eigenvalues -- -0.54021 -0.52956 -0.51984 -0.51240 -0.48928 Alpha occ. eigenvalues -- -0.48417 -0.47272 -0.45696 -0.42157 -0.41949 Alpha occ. eigenvalues -- -0.41827 -0.40548 -0.38631 Alpha virt. eigenvalues -- 0.01038 0.01188 0.02292 0.03709 0.04452 Alpha virt. eigenvalues -- 0.08242 0.09643 0.10173 0.10993 0.12337 Alpha virt. eigenvalues -- 0.12589 0.12836 0.16563 0.16943 0.17719 Alpha virt. eigenvalues -- 0.18288 0.18808 0.18855 0.19035 0.19198 Alpha virt. eigenvalues -- 0.19331 0.20433 0.20748 0.20824 0.21055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210382 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210565 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.813578 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.815924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.379696 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.384258 7 O 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.502969 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.493047 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.424129 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.419025 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.176807 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848765 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 O 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 0.848006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843760 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177739 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843018 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848421 19 C 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.137659 0.000000 0.000000 0.000000 20 H 0.000000 0.830978 0.000000 0.000000 21 C 0.000000 0.000000 4.110394 0.000000 22 H 0.000000 0.000000 0.000000 0.828785 Mulliken charges: 1 1 C -0.210382 2 C -0.210565 3 H 0.186422 4 H 0.184076 5 C 0.620304 6 C 0.615742 7 O -0.502969 8 O -0.493047 9 O -0.424129 10 O -0.419025 11 C -0.176807 12 H 0.151235 13 H 0.151994 14 H 0.156240 15 C -0.177739 16 H 0.156982 17 H 0.147906 18 H 0.151579 19 C -0.137659 20 H 0.169022 21 C -0.110394 22 H 0.171215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023960 2 C -0.026489 5 C 0.620304 6 C 0.615742 7 O -0.502969 8 O -0.493047 9 O -0.424129 10 O -0.419025 11 C 0.282662 15 C 0.278727 19 C 0.031363 21 C 0.060821 APT charges: 1 1 C -0.210382 2 C -0.210565 3 H 0.186422 4 H 0.184076 5 C 0.620304 6 C 0.615742 7 O -0.502969 8 O -0.493047 9 O -0.424129 10 O -0.419025 11 C -0.176807 12 H 0.151235 13 H 0.151994 14 H 0.156240 15 C -0.177739 16 H 0.156982 17 H 0.147906 18 H 0.151579 19 C -0.137659 20 H 0.169022 21 C -0.110394 22 H 0.171215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023960 2 C -0.026489 5 C 0.620304 6 C 0.615742 7 O -0.502969 8 O -0.493047 9 O -0.424129 10 O -0.419025 11 C 0.282662 15 C 0.278727 19 C 0.031363 21 C 0.060821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7366 Y= -0.1438 Z= -3.0088 Tot= 3.4770 N-N= 4.328629790671D+02 E-N=-7.809328770354D+02 KE=-3.977655469663D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.363 5.446 50.089 16.827 2.420 60.792 This type of calculation cannot be archived. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 10 minutes 27.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 11 17:31:46 2018.