Entering Link 1 = C:\G09W\l1.exe PID= 3324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %mem=1GB %chk=H:\Labs\3rdyearlab\DielsAlder\Maleicadduct_irc_exonewbackward.chk ----------------------------------------------------------- # irc=(reverse,maxpoints=100,calcall) am1 geom=connectivity ----------------------------------------------------------- 1/10=4,14=-1,18=10,22=2,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 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=1/2; 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=10,22=2,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=2,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------------------- Maleicadduct_irc_exonewbackward ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.96574 0.76102 1.43893 C 0.96572 -0.76105 1.43891 C 1.37049 -1.35549 0.13424 C 2.30658 -0.69839 -0.66343 C 2.3066 0.69836 -0.66341 C 1.37054 1.35547 0.13428 H -0.04506 1.14592 1.74481 H -0.04507 -1.14593 1.74481 H 1.21158 -2.44129 0.03074 H 2.91499 -1.25468 -1.3909 H 2.91503 1.25465 -1.39088 H 1.21163 2.44127 0.03077 H 1.69268 -1.13061 2.21557 H 1.69268 1.13056 2.2156 C -1.425 -1.1398 -0.23854 C -0.29211 -0.70507 -1.09998 C -0.2921 0.70506 -1.09999 C -1.42498 1.13982 -0.23855 H 0.06597 -1.34698 -1.90831 H 0.06601 1.34697 -1.90831 O -1.88574 2.2187 0.09811 O -1.88578 -2.21867 0.09813 O -2.07715 0.00002 0.27393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965736 0.761020 1.438926 2 6 0 0.965722 -0.761047 1.438912 3 6 0 1.370488 -1.355486 0.134243 4 6 0 2.306580 -0.698385 -0.663429 5 6 0 2.306603 0.698360 -0.663412 6 6 0 1.370543 1.355474 0.134280 7 1 0 -0.045057 1.145915 1.744811 8 1 0 -0.045072 -1.145928 1.744812 9 1 0 1.211577 -2.441285 0.030738 10 1 0 2.914989 -1.254680 -1.390902 11 1 0 2.915028 1.254651 -1.390876 12 1 0 1.211633 2.441271 0.030774 13 1 0 1.692677 -1.130612 2.215565 14 1 0 1.692681 1.130557 2.215603 15 6 0 -1.424998 -1.139799 -0.238538 16 6 0 -0.292106 -0.705066 -1.099977 17 6 0 -0.292102 0.705061 -1.099989 18 6 0 -1.424977 1.139821 -0.238552 19 1 0 0.065967 -1.346980 -1.908314 20 1 0 0.066013 1.346969 -1.908309 21 8 0 -1.885743 2.218702 0.098109 22 8 0 -1.885783 -2.218670 0.098126 23 8 0 -2.077146 0.000018 0.273928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522067 0.000000 3 C 2.519051 1.489750 0.000000 4 C 2.889225 2.494326 1.394393 0.000000 5 C 2.494329 2.889221 2.393919 1.396745 0.000000 6 C 1.489747 2.519049 2.710960 2.393918 1.394389 7 H 1.124016 2.179851 3.294648 3.838132 3.395607 8 H 2.179851 1.124016 2.154451 3.395613 3.838140 9 H 3.506877 2.206037 1.102237 2.172234 3.396807 10 H 3.983787 3.471478 2.172950 1.099474 2.171115 11 H 3.471482 3.983784 3.394762 2.171114 1.099475 12 H 2.206037 3.506874 3.801487 3.396802 2.172232 13 H 2.170226 1.126158 2.118083 2.975282 3.465624 14 H 1.126159 2.170227 3.258263 3.465649 2.975302 15 C 3.484624 2.944968 2.828468 3.781541 4.181410 16 C 3.190236 2.833941 2.170383 2.635107 2.985546 17 C 2.833968 3.190237 2.921196 2.985531 2.635130 18 C 2.944984 3.484627 3.765655 4.181392 3.781545 19 H 4.056755 3.515224 2.423610 2.644005 3.279275 20 H 3.515227 4.056735 3.630005 3.279229 2.643994 21 O 3.471824 4.336763 4.835201 5.163808 4.524060 22 O 4.336757 3.471808 3.368930 4.524062 5.163827 23 O 3.345964 3.345961 3.707166 4.536900 4.536909 6 7 8 9 10 6 C 0.000000 7 H 2.154449 0.000000 8 H 3.294661 2.291843 0.000000 9 H 3.801496 4.169554 2.489009 0.000000 10 H 3.394760 4.935324 4.313524 2.516089 0.000000 11 H 2.172947 4.313521 4.935333 4.310763 2.509331 12 H 1.102235 2.489004 4.169560 4.882556 4.310758 13 H 3.258242 2.902396 1.800448 2.592834 3.809993 14 H 2.118081 1.800448 2.902381 4.214635 4.493359 15 C 3.765691 3.326018 2.416177 2.952610 4.491840 16 C 2.921236 3.402937 2.889327 2.560085 3.266829 17 C 2.170448 2.889337 3.402951 3.665936 3.769701 18 C 2.828505 2.416184 3.326037 4.455138 5.088895 19 H 3.630064 4.424045 3.660339 2.503967 2.897095 20 H 2.423642 3.660334 4.424044 4.407163 3.892679 21 O 3.368957 2.692698 4.173780 5.595839 6.109711 22 O 4.835232 4.173760 2.692688 3.106081 5.117997 23 O 3.707199 2.757891 2.757901 4.103023 5.409930 11 12 13 14 15 11 H 0.000000 12 H 2.516090 0.000000 13 H 4.493333 4.214625 0.000000 14 H 3.810016 2.592847 2.261169 0.000000 15 C 5.088919 4.455156 3.967695 4.571351 0.000000 16 C 3.769724 3.665960 3.887579 4.278079 1.488124 17 C 3.266856 2.560131 4.278077 3.887616 2.330034 18 C 4.491846 2.952629 4.571359 3.967714 2.279620 19 H 3.892734 4.407205 4.438398 5.078492 2.248122 20 H 2.897093 2.503994 5.078462 4.438416 3.345932 21 O 5.117995 3.106092 5.339159 4.298018 3.406633 22 O 6.109736 5.595853 4.297999 5.339142 1.220503 23 O 5.409942 4.103036 4.388604 4.388601 1.409646 16 17 18 19 20 16 C 0.000000 17 C 1.410127 0.000000 18 C 2.330034 1.488118 0.000000 19 H 1.092556 2.234385 3.345923 0.000000 20 H 2.234390 1.092554 2.248121 2.693949 0.000000 21 O 3.538857 2.503246 1.220504 4.533100 2.931720 22 O 2.503249 3.538856 3.406634 2.931718 4.533108 23 O 2.360323 2.360321 1.409649 3.342083 3.342090 21 22 23 21 O 0.000000 22 O 4.437372 0.000000 23 O 2.233855 2.233854 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201019 0.8809279 0.6754780 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5676587150 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198217133E-01 A.U. after 16 cycles Convg = 0.9283D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.69D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55558 -1.45667 -1.44460 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97166 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03386 0.05261 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151527 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151526 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148953 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148962 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080697 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.892491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859923 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861884 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897093 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897092 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677306 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205173 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205200 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677304 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829387 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829384 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263257 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264576 Mulliken atomic charges: 1 1 C -0.151527 2 C -0.151526 3 C -0.080707 4 C -0.148953 5 C -0.148962 6 C -0.080697 7 H 0.107509 8 H 0.107508 9 H 0.138115 10 H 0.140077 11 H 0.140077 12 H 0.138116 13 H 0.102907 14 H 0.102908 15 C 0.322694 16 C -0.205173 17 C -0.205200 18 C 0.322696 19 H 0.170613 20 H 0.170616 21 O -0.263258 22 O -0.263257 23 O -0.264576 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058890 2 C 0.058889 3 C 0.057408 4 C -0.008877 5 C -0.008885 6 C 0.057419 15 C 0.322694 16 C -0.034560 17 C -0.034584 18 C 0.322696 21 O -0.263258 22 O -0.263257 23 O -0.264576 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063217 2 C -0.063203 3 C -0.119462 4 C -0.157057 5 C -0.157099 6 C -0.119392 7 H 0.057130 8 H 0.057129 9 H 0.098366 10 H 0.140658 11 H 0.140657 12 H 0.098361 13 H 0.058154 14 H 0.058157 15 C 1.154892 16 C -0.136020 17 C -0.136113 18 C 1.154924 19 H 0.094449 20 H 0.094458 21 O -0.718126 22 O -0.718120 23 O -0.819544 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052070 2 C 0.052079 3 C -0.021096 4 C -0.016400 5 C -0.016441 6 C -0.021031 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.154892 16 C -0.041571 17 C -0.041655 18 C 1.154924 19 H 0.000000 20 H 0.000000 21 O -0.718126 22 O -0.718120 23 O -0.819544 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0001 Z= -1.7795 Tot= 5.5643 N-N= 4.705676587150D+02 E-N=-8.432862433067D+02 KE=-4.715079051296D+01 Exact polarizability: 112.806 0.000 122.730 -7.065 0.001 70.269 Approx polarizability: 87.613 0.000 117.859 -8.103 0.001 51.681 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007719 0.000003414 0.000004714 2 6 -0.000008506 -0.000003664 0.000003936 3 6 0.000008332 0.000002743 -0.000017831 4 6 -0.000012990 -0.000010393 0.000003623 5 6 -0.000012235 0.000010256 0.000002605 6 6 0.000004941 -0.000003795 -0.000020208 7 1 -0.000001866 0.000002585 0.000003860 8 1 -0.000001632 -0.000002488 0.000003915 9 1 0.000001522 -0.000008742 -0.000000584 10 1 0.000006441 -0.000005230 -0.000004661 11 1 0.000006213 0.000005054 -0.000004364 12 1 0.000002050 0.000009789 -0.000000203 13 1 0.000003054 -0.000002840 0.000003109 14 1 0.000002774 0.000002743 0.000002940 15 6 -0.000023138 0.000047755 0.000034062 16 6 0.000029759 0.000016885 -0.000013389 17 6 0.000032626 -0.000016959 -0.000010744 18 6 -0.000024909 -0.000046500 0.000035161 19 1 0.000015126 -0.000005964 -0.000011389 20 1 0.000015116 0.000006036 -0.000011819 21 8 -0.000023457 0.000082247 0.000006629 22 8 -0.000023928 -0.000083616 0.000006959 23 8 0.000012426 0.000000687 -0.000016318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083616 RMS 0.000020517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030418 0.760951 1.446429 2 6 0 1.030404 -0.760980 1.446415 3 6 0 1.452186 -1.359415 0.150187 4 6 0 2.368705 -0.703291 -0.653273 5 6 0 2.368728 0.703265 -0.653256 6 6 0 1.452239 1.359401 0.150223 7 1 0 0.018968 1.146565 1.748323 8 1 0 0.018952 -1.146579 1.748324 9 1 0 1.278377 -2.442271 0.041054 10 1 0 2.970322 -1.251887 -1.392487 11 1 0 2.970361 1.251858 -1.392460 12 1 0 1.278434 2.442255 0.041091 13 1 0 1.754110 -1.129240 2.227490 14 1 0 1.754114 1.129184 2.227527 15 6 0 -1.361025 -1.139813 -0.230365 16 6 0 -0.240250 -0.698451 -1.104469 17 6 0 -0.240245 0.698446 -1.104481 18 6 0 -1.361004 1.139834 -0.230378 19 1 0 0.145790 -1.353127 -1.889468 20 1 0 0.145835 1.353114 -1.889463 21 8 0 -1.820507 2.218911 0.105887 22 8 0 -1.820547 -2.218881 0.105904 23 8 0 -2.012846 0.000017 0.283002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521931 0.000000 3 C 2.520731 1.488702 0.000000 4 C 2.888558 2.490596 1.384216 0.000000 5 C 2.490598 2.888553 2.395875 1.406556 0.000000 6 C 1.488699 2.520729 2.718816 2.395874 1.384212 7 H 1.123775 2.180110 3.299711 3.835478 3.389022 8 H 2.180109 1.123775 2.157197 3.389027 3.835486 9 H 3.506736 2.205282 1.102132 2.166784 3.400783 10 H 3.984243 3.473275 2.167058 1.099699 2.175086 11 H 3.473278 3.984239 3.391661 2.175085 1.099700 12 H 2.205282 3.506732 3.807202 3.400778 2.166782 13 H 2.169472 1.126696 2.111712 2.976231 3.469081 14 H 1.126696 2.169472 3.255707 3.469106 2.976250 15 C 3.484758 2.945172 2.847314 3.778926 4.181725 16 C 3.201802 2.850523 2.208025 2.647687 2.995858 17 C 2.850549 3.201803 2.945047 2.995842 2.647709 18 C 2.945188 3.484761 3.782209 4.181707 3.778930 19 H 4.047234 3.501614 2.422169 2.625227 3.270844 20 H 3.501616 4.047213 3.636555 3.270798 2.625217 21 O 3.471379 4.336411 4.849423 5.163825 4.519200 22 O 4.336405 3.471364 3.383995 4.519202 5.163844 23 O 3.345750 3.345747 3.724533 4.535333 4.535342 6 7 8 9 10 6 C 0.000000 7 H 2.157195 0.000000 8 H 3.299723 2.293144 0.000000 9 H 3.807211 4.169007 2.485908 0.000000 10 H 3.391660 4.932317 4.311191 2.516889 0.000000 11 H 2.167056 4.311187 4.932326 4.308638 2.503745 12 H 1.102131 2.485902 4.169013 4.884526 4.308633 13 H 3.255687 2.901656 1.800187 2.594392 3.820791 14 H 2.111710 1.800187 2.901641 4.214532 4.500351 15 C 3.782244 3.323719 2.412383 2.955758 4.485940 16 C 2.945085 3.407302 2.899385 2.580573 3.270630 17 C 2.208086 2.899395 3.407315 3.671861 3.767557 18 C 2.847350 2.412390 3.323737 4.457744 5.082441 19 H 3.636613 4.415662 3.645858 2.489157 2.869708 20 H 2.422199 3.645853 4.415660 4.406188 3.874370 21 O 3.384020 2.689087 4.172258 5.597670 6.102755 22 O 4.849453 4.172239 2.689076 3.107642 5.112013 23 O 3.724563 2.754996 2.755006 4.105540 5.404304 11 12 13 14 15 11 H 0.000000 12 H 2.516890 0.000000 13 H 4.500326 4.214521 0.000000 14 H 3.820813 2.594404 2.258424 0.000000 15 C 5.082466 4.457762 3.968025 4.570959 0.000000 16 C 3.767581 3.671886 3.907045 4.291845 1.488286 17 C 3.270655 2.580618 4.291842 3.907080 2.323665 18 C 4.485945 2.955779 4.570967 3.968043 2.279647 19 H 3.874424 4.406231 4.425625 5.069341 2.251359 20 H 2.869706 2.489186 5.069312 4.425642 3.352300 21 O 5.112011 3.107655 5.337528 4.297299 3.406643 22 O 6.102780 5.597685 4.297280 5.337511 1.220092 23 O 5.404316 4.105554 4.387051 4.387047 1.409834 16 17 18 19 20 16 C 0.000000 17 C 1.396897 0.000000 18 C 2.323664 1.488280 0.000000 19 H 1.092634 2.230287 3.352292 0.000000 20 H 2.230291 1.092632 2.251358 2.706241 0.000000 21 O 3.531739 2.504803 1.220093 4.539518 2.932154 22 O 2.504805 3.531739 3.406645 2.932153 4.539526 23 O 2.356912 2.356911 1.409837 3.348184 3.348191 21 22 23 21 O 0.000000 22 O 4.437792 0.000000 23 O 2.234246 2.234245 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176351 0.8786067 0.6744138 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3424113971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512104610271E-01 A.U. after 14 cycles Convg = 0.3401D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.89D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=9.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.48D-07 Max=1.89D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.86D-08 Max=4.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.59D-09 Max=6.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019204 0.000004578 -0.000036583 2 6 0.000018430 -0.000004817 -0.000037266 3 6 0.007837164 -0.002282098 0.004320075 4 6 -0.000926289 -0.002075386 0.000805818 5 6 -0.000925519 0.002075204 0.000804771 6 6 0.007832992 0.002280594 0.004317267 7 1 -0.000031395 0.000027628 -0.000219217 8 1 -0.000031167 -0.000027527 -0.000219169 9 1 0.000190885 -0.000027853 0.000183167 10 1 -0.000429373 0.000149593 -0.000312696 11 1 -0.000429602 -0.000149743 -0.000312395 12 1 0.000191457 0.000028916 0.000183576 13 1 -0.000188503 0.000074030 0.000209585 14 1 -0.000188772 -0.000074116 0.000209380 15 6 -0.000778674 0.000022849 0.000245488 16 6 -0.006215994 0.001948571 -0.006459334 17 6 -0.006212556 -0.001948353 -0.006456248 18 6 -0.000780445 -0.000021547 0.000246783 19 1 0.000482662 0.000006536 0.000716540 20 1 0.000482608 -0.000006462 0.000716086 21 8 0.000251929 0.000191145 0.000043053 22 8 0.000251507 -0.000192476 0.000043386 23 8 -0.000420550 0.000000733 0.001007931 ------------------------------------------------------------------- Cartesian Forces: Max 0.007837164 RMS 0.002270151 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 0.26532 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030490 0.760919 1.446438 2 6 0 1.030476 -0.760948 1.446424 3 6 0 1.468763 -1.363817 0.158889 4 6 0 2.366480 -0.707705 -0.651310 5 6 0 2.366502 0.707678 -0.651294 6 6 0 1.468809 1.363800 0.158920 7 1 0 0.017871 1.147059 1.742995 8 1 0 0.017856 -1.147074 1.742996 9 1 0 1.283439 -2.444157 0.045776 10 1 0 2.961030 -1.249244 -1.401394 11 1 0 2.961069 1.249215 -1.401367 12 1 0 1.283504 2.444145 0.045818 13 1 0 1.749552 -1.127678 2.233106 14 1 0 1.749556 1.127623 2.233140 15 6 0 -1.362650 -1.139763 -0.230192 16 6 0 -0.253445 -0.693184 -1.117217 17 6 0 -0.253434 0.693180 -1.117222 18 6 0 -1.362630 1.139785 -0.230204 19 1 0 0.159929 -1.358446 -1.878417 20 1 0 0.159972 1.358432 -1.878412 21 8 0 -1.820146 2.219243 0.106021 22 8 0 -1.820186 -2.219212 0.106038 23 8 0 -2.013509 0.000018 0.284685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521867 0.000000 3 C 2.522770 1.487714 0.000000 4 C 2.888299 2.487616 1.375791 0.000000 5 C 2.487618 2.888296 2.398630 1.415383 0.000000 6 C 1.487714 2.522768 2.727617 2.398629 1.375789 7 H 1.123586 2.180324 3.304388 3.832598 3.382565 8 H 2.180323 1.123586 2.159051 3.382570 3.832606 9 H 3.506901 2.204314 1.101941 2.161983 3.404849 10 H 3.984707 3.474988 2.162052 1.099718 2.178453 11 H 3.474991 3.984703 3.389588 2.178453 1.099718 12 H 2.204314 3.506899 3.814142 3.404846 2.161982 13 H 2.168570 1.127133 2.106414 2.979401 3.474036 14 H 1.127133 2.168570 3.254018 3.474058 2.979419 15 C 3.485800 2.946455 2.866790 3.777622 4.182935 16 C 3.214845 2.867978 2.245928 2.661068 3.007261 17 C 2.867996 3.214840 2.970801 3.007241 2.661083 18 C 2.946470 3.485803 3.799500 4.182919 3.777627 19 H 4.037851 3.488470 2.421506 2.607320 3.262462 20 H 3.488474 4.037832 3.643373 3.262419 2.607312 21 O 3.471246 4.336388 4.863953 5.164146 4.515128 22 O 4.336381 3.471230 3.398776 4.515129 5.164164 23 O 3.345829 3.345826 3.741937 4.534452 4.534461 6 7 8 9 10 6 C 0.000000 7 H 2.159049 0.000000 8 H 3.304398 2.294133 0.000000 9 H 3.814145 4.168819 2.482877 0.000000 10 H 3.389587 4.928654 4.308119 2.517226 0.000000 11 H 2.162051 4.308115 4.928662 4.306932 2.498459 12 H 1.101941 2.482875 4.168828 4.888302 4.306929 13 H 3.254002 2.900578 1.799820 2.595148 3.833020 14 H 2.106416 1.799820 2.900564 4.214195 4.508547 15 C 3.799527 3.320973 2.408178 2.963004 4.480838 16 C 2.970836 3.411879 2.908683 2.603933 3.274570 17 C 2.245972 2.908686 3.411888 3.682041 3.766503 18 C 2.866819 2.408184 3.320991 4.463461 5.076730 19 H 3.643423 4.405946 3.630357 2.478620 2.843526 20 H 2.421530 3.630353 4.405945 4.407308 3.856611 21 O 3.398795 2.684692 4.170135 5.602068 6.096092 22 O 4.863976 4.170115 2.684681 3.112349 5.106193 23 O 3.741959 2.751160 2.751170 4.111075 5.399033 11 12 13 14 15 11 H 0.000000 12 H 2.517226 0.000000 13 H 4.508523 4.214184 0.000000 14 H 3.833039 2.595152 2.255301 0.000000 15 C 5.076753 4.463486 3.969104 4.571091 0.000000 16 C 3.766530 3.682077 3.927523 4.307231 1.488820 17 C 3.274590 2.603981 4.307223 3.927549 2.318807 18 C 4.480845 2.963034 4.571100 3.969120 2.279548 19 H 3.856664 4.407357 4.414156 5.060864 2.254488 20 H 2.843527 2.478660 5.060838 4.414172 3.357974 21 O 5.106191 3.112370 5.335645 4.296399 3.406650 22 O 6.096117 5.602090 4.296381 5.335628 1.219671 23 O 5.399045 4.111096 4.385051 4.385046 1.409899 16 17 18 19 20 16 C 0.000000 17 C 1.386364 0.000000 18 C 2.318806 1.488817 0.000000 19 H 1.092189 2.226983 3.357968 0.000000 20 H 2.226985 1.092188 2.254488 2.716878 0.000000 21 O 3.526059 2.505949 1.219671 4.545167 2.932548 22 O 2.505951 3.526060 3.406651 2.932547 4.545173 23 O 2.354503 2.354503 1.409901 3.353844 3.353848 21 22 23 21 O 0.000000 22 O 4.438455 0.000000 23 O 2.234786 2.234786 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147040 0.8759495 0.6731463 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0647503663 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.531894473073E-01 A.U. after 13 cycles Convg = 0.9138D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.38D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.95D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.30D-09 Max=5.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222357 0.000007286 0.000110042 2 6 0.000222620 -0.000007403 0.000110594 3 6 0.012414143 -0.003688501 0.007110660 4 6 -0.001239535 -0.002701621 0.001114796 5 6 -0.001239967 0.002701385 0.001114544 6 6 0.012411617 0.003687301 0.007108952 7 1 -0.000063947 0.000031213 -0.000399404 8 1 -0.000063956 -0.000031232 -0.000399469 9 1 0.000429089 -0.000135613 0.000376494 10 1 -0.000642820 0.000208323 -0.000526300 11 1 -0.000642812 -0.000208290 -0.000526303 12 1 0.000429128 0.000135687 0.000376510 13 1 -0.000347447 0.000122797 0.000401392 14 1 -0.000347371 -0.000122739 0.000401227 15 6 -0.001491809 0.000063000 -0.000039449 16 6 -0.010087323 0.002826858 -0.010208460 17 6 -0.010085635 -0.002826239 -0.010206624 18 6 -0.001491618 -0.000062844 -0.000038560 19 1 0.000722118 -0.000108619 0.000918309 20 1 0.000722117 0.000108729 0.000918227 21 8 0.000434169 0.000312711 0.000178643 22 8 0.000434509 -0.000312362 0.000178609 23 8 -0.000697629 0.000000172 0.001925572 ------------------------------------------------------------------- Cartesian Forces: Max 0.012414143 RMS 0.003610978 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 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.53054 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030891 0.760914 1.446742 2 6 0 1.030877 -0.760943 1.446730 3 6 0 1.485114 -1.368471 0.168050 4 6 0 2.364768 -0.711321 -0.649758 5 6 0 2.364791 0.711294 -0.649742 6 6 0 1.485157 1.368453 0.168079 7 1 0 0.016596 1.147398 1.736608 8 1 0 0.016581 -1.147412 1.736608 9 1 0 1.291265 -2.446874 0.052285 10 1 0 2.951839 -1.246635 -1.410147 11 1 0 2.951877 1.246606 -1.410120 12 1 0 1.291331 2.446862 0.052327 13 1 0 1.743998 -1.125952 2.240113 14 1 0 1.744004 1.125897 2.240145 15 6 0 -1.364834 -1.139643 -0.230534 16 6 0 -0.266775 -0.689043 -1.130288 17 6 0 -0.266763 0.689040 -1.130293 18 6 0 -1.364814 1.139665 -0.230545 19 1 0 0.172246 -1.363234 -1.868332 20 1 0 0.172288 1.363220 -1.868327 21 8 0 -1.819723 2.219597 0.106271 22 8 0 -1.819762 -2.219566 0.106287 23 8 0 -2.014164 0.000018 0.286714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521857 0.000000 3 C 2.525006 1.486756 0.000000 4 C 2.888255 2.485355 1.369104 0.000000 5 C 2.485357 2.888252 2.401674 1.422616 0.000000 6 C 1.486756 2.525004 2.736924 2.401673 1.369103 7 H 1.123471 2.180495 3.308552 3.829294 3.376222 8 H 2.180495 1.123471 2.160054 3.376226 3.829301 9 H 3.507451 2.203325 1.101786 2.158105 3.408714 10 H 3.985237 3.476742 2.157969 1.099729 2.180901 11 H 3.476744 3.985234 3.388310 2.180901 1.099729 12 H 2.203325 3.507450 3.822003 3.408711 2.158104 13 H 2.167538 1.127488 2.102209 2.984732 3.480247 14 H 1.127488 2.167538 3.253071 3.480267 2.984747 15 C 3.487818 2.948909 2.886769 3.777452 4.184711 16 C 3.229149 2.886190 2.283948 2.675150 3.019439 17 C 2.886205 3.229143 2.998019 3.019418 2.675163 18 C 2.948923 3.487821 3.817291 4.184695 3.777457 19 H 4.029763 3.477015 2.422912 2.591731 3.255131 20 H 3.477018 4.029745 3.651367 3.255089 2.591722 21 O 3.471400 4.336631 4.878524 5.164478 4.511838 22 O 4.336623 3.471385 3.413266 4.511840 5.164495 23 O 3.346190 3.346188 3.759227 4.534096 4.534105 6 7 8 9 10 6 C 0.000000 7 H 2.160052 0.000000 8 H 3.308562 2.294810 0.000000 9 H 3.822005 4.168995 2.479993 0.000000 10 H 3.388309 4.924339 4.304376 2.517298 0.000000 11 H 2.157968 4.304372 4.924347 4.305585 2.493242 12 H 1.101786 2.479992 4.169004 4.893736 4.305582 13 H 3.253057 2.899233 1.799430 2.595457 3.846796 14 H 2.102211 1.799430 2.899220 4.213834 4.518009 15 C 3.817315 3.317914 2.403751 2.973837 4.476226 16 C 2.998052 3.416418 2.917103 2.629817 3.278522 17 C 2.283987 2.917105 3.416425 3.695930 3.766239 18 C 2.886794 2.403756 3.317931 4.471913 5.071428 19 H 3.651413 4.395803 3.614748 2.472903 2.819515 20 H 2.422933 3.614744 4.395802 4.411086 3.840205 21 O 3.413283 2.679492 4.167345 5.608664 6.089506 22 O 4.878544 4.167325 2.679480 3.119788 5.100426 23 O 3.759247 2.746390 2.746400 4.119235 5.393947 11 12 13 14 15 11 H 0.000000 12 H 2.517297 0.000000 13 H 4.517987 4.213824 0.000000 14 H 3.846812 2.595459 2.251849 0.000000 15 C 5.071451 4.471939 3.971036 4.571849 0.000000 16 C 3.766268 3.695968 3.948887 4.324010 1.489406 17 C 3.278541 2.629863 4.324001 3.948908 2.315040 18 C 4.476233 2.973867 4.571858 3.971051 2.279308 19 H 3.840257 4.411135 4.405227 5.054283 2.257208 20 H 2.819516 2.472943 5.054258 4.405241 3.362950 21 O 5.100424 3.119810 5.333487 4.295317 3.406590 22 O 6.089531 5.608686 4.295299 5.333469 1.219279 23 O 5.393959 4.119256 4.382620 4.382615 1.409965 16 17 18 19 20 16 C 0.000000 17 C 1.378084 0.000000 18 C 2.315038 1.489404 0.000000 19 H 1.091778 2.224693 3.362945 0.000000 20 H 2.224694 1.091778 2.257208 2.726454 0.000000 21 O 3.521493 2.506667 1.219279 4.550128 2.932665 22 O 2.506668 3.521495 3.406591 2.932664 4.550134 23 O 2.352885 2.352885 1.409967 3.359027 3.359031 21 22 23 21 O 0.000000 22 O 4.439162 0.000000 23 O 2.235374 2.235374 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114421 0.8729932 0.6717418 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7435431226 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.557861152448E-01 A.U. after 13 cycles Convg = 0.7472D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=8.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.98D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.66D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.07D-05 Max=9.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.79D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.60D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565158 0.000031378 0.000441200 2 6 0.000565437 -0.000031498 0.000441746 3 6 0.014235731 -0.004340514 0.008485957 4 6 -0.001097469 -0.002541361 0.001008433 5 6 -0.001097904 0.002541129 0.001008151 6 6 0.014233475 0.004339408 0.008484466 7 1 -0.000086510 0.000019320 -0.000536224 8 1 -0.000086516 -0.000019333 -0.000536281 9 1 0.000721691 -0.000241543 0.000577000 10 1 -0.000710099 0.000219130 -0.000602001 11 1 -0.000710113 -0.000219098 -0.000602002 12 1 0.000721692 0.000241523 0.000576993 13 1 -0.000477975 0.000145165 0.000568893 14 1 -0.000477909 -0.000145106 0.000568728 15 6 -0.002267670 0.000158231 -0.000581103 16 6 -0.011753337 0.002550477 -0.011946427 17 6 -0.011751964 -0.002549827 -0.011945003 18 6 -0.002267429 -0.000158011 -0.000580150 19 1 0.000706547 -0.000143091 0.000885838 20 1 0.000706498 0.000143127 0.000885845 21 8 0.000548296 0.000459718 0.000371503 22 8 0.000548609 -0.000459386 0.000371458 23 8 -0.000768241 0.000000162 0.002652978 ------------------------------------------------------------------- Cartesian Forces: Max 0.014235731 RMS 0.004183989 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 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 = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.79577 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031683 0.760938 1.447434 2 6 0 1.031670 -0.760966 1.447421 3 6 0 1.501206 -1.373209 0.177528 4 6 0 2.363514 -0.714178 -0.648602 5 6 0 2.363536 0.714151 -0.648586 6 6 0 1.501247 1.373190 0.177555 7 1 0 0.015164 1.147515 1.729140 8 1 0 0.015149 -1.147530 1.729140 9 1 0 1.302415 -2.450495 0.060852 10 1 0 2.942987 -1.244172 -1.418524 11 1 0 2.943026 1.244143 -1.418497 12 1 0 1.302481 2.450482 0.060894 13 1 0 1.737386 -1.124219 2.248580 14 1 0 1.737392 1.124165 2.248609 15 6 0 -1.367699 -1.139449 -0.231526 16 6 0 -0.280119 -0.685938 -1.143556 17 6 0 -0.280105 0.685935 -1.143559 18 6 0 -1.367678 1.139471 -0.231536 19 1 0 0.182192 -1.367395 -1.859848 20 1 0 0.182234 1.367382 -1.859843 21 8 0 -1.819250 2.220017 0.106661 22 8 0 -1.819289 -2.219985 0.106678 23 8 0 -2.014771 0.000018 0.289116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521904 0.000000 3 C 2.527389 1.485912 0.000000 4 C 2.888443 2.483810 1.363960 0.000000 5 C 2.483812 2.888440 2.404818 1.428330 0.000000 6 C 1.485912 2.527388 2.746400 2.404818 1.363959 7 H 1.123437 2.180585 3.312080 3.825481 3.369902 8 H 2.180585 1.123437 2.160277 3.369906 3.825488 9 H 3.508447 2.202359 1.101669 2.155006 3.412369 10 H 3.985882 3.478543 2.154707 1.099755 2.182567 11 H 3.478545 3.985879 3.387724 2.182566 1.099755 12 H 2.202358 3.508447 3.830628 3.412367 2.155005 13 H 2.166487 1.127760 2.099294 2.992295 3.487870 14 H 1.127760 2.166487 3.253005 3.487889 2.992308 15 C 3.491047 2.952810 2.907333 3.778460 4.187110 16 C 3.244612 2.905096 2.321793 2.689717 3.032187 17 C 2.905109 3.244605 3.026288 3.032165 2.689727 18 C 2.952822 3.491050 3.835543 4.187094 3.778464 19 H 4.023624 3.468054 2.427083 2.579143 3.249347 20 H 3.468057 4.023606 3.660793 3.249305 2.579134 21 O 3.471945 4.337239 4.893028 5.164828 4.509294 22 O 4.337231 3.471930 3.427498 4.509296 5.164844 23 O 3.346876 3.346875 3.776281 4.534178 4.534186 6 7 8 9 10 6 C 0.000000 7 H 2.160275 0.000000 8 H 3.312089 2.295045 0.000000 9 H 3.830629 4.169638 2.477490 0.000000 10 H 3.387723 4.919360 4.299926 2.516991 0.000000 11 H 2.154706 4.299922 4.919368 4.304698 2.488315 12 H 1.101669 2.477489 4.169647 4.900977 4.304696 13 H 3.252992 2.897695 1.799017 2.595065 3.862060 14 H 2.099296 1.799017 2.897683 4.213512 4.528835 15 C 3.835565 3.314623 2.399280 2.988952 4.472353 16 C 3.026320 3.420691 2.924488 2.658698 3.282628 17 C 2.321827 2.924490 3.420697 3.713781 3.766861 18 C 2.907355 2.399285 3.314639 4.483608 5.066807 19 H 3.660837 4.385603 3.599594 2.473276 2.798560 20 H 2.427102 3.599591 4.385601 4.418151 3.825799 21 O 3.427513 2.673533 4.163872 5.617880 6.083231 22 O 4.893046 4.163852 2.673519 3.130539 5.094873 23 O 3.776299 2.740631 2.740640 4.130477 5.389194 11 12 13 14 15 11 H 0.000000 12 H 2.516990 0.000000 13 H 4.528814 4.213502 0.000000 14 H 3.862074 2.595065 2.248383 0.000000 15 C 5.066829 4.483634 3.974004 4.573468 0.000000 16 C 3.766891 3.713819 3.971021 4.342075 1.490068 17 C 3.282645 2.658742 4.342066 3.971039 2.312292 18 C 4.472360 2.988982 4.573476 3.974017 2.278920 19 H 3.825850 4.418199 4.399653 5.050341 2.259548 20 H 2.798562 2.473315 5.050318 4.399665 3.367181 21 O 5.094871 3.130561 5.331171 4.294012 3.406505 22 O 6.083255 5.617901 4.293994 5.331153 1.218964 23 O 5.389206 4.130498 4.379736 4.379731 1.410020 16 17 18 19 20 16 C 0.000000 17 C 1.371874 0.000000 18 C 2.312290 1.490066 0.000000 19 H 1.091416 2.223276 3.367177 0.000000 20 H 2.223277 1.091416 2.259547 2.734777 0.000000 21 O 3.518031 2.507075 1.218964 4.554389 2.932586 22 O 2.507076 3.518033 3.406506 2.932586 4.554394 23 O 2.352043 2.352043 1.410021 3.363706 3.363709 21 22 23 21 O 0.000000 22 O 4.440002 0.000000 23 O 2.236048 2.236048 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078614 0.8697303 0.6702036 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3769488352 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.585901859905E-01 A.U. after 12 cycles Convg = 0.4241D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.15D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.03D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.46D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.62D-08 Max=4.54D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=4.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945142 0.000056515 0.000834948 2 6 0.000945433 -0.000056644 0.000835476 3 6 0.014351750 -0.004360434 0.008833698 4 6 -0.000810079 -0.002029870 0.000746440 5 6 -0.000810530 0.002029666 0.000746151 6 6 0.014349881 0.004359439 0.008832454 7 1 -0.000093205 -0.000002429 -0.000624961 8 1 -0.000093209 0.000002419 -0.000625011 9 1 0.000995249 -0.000321572 0.000745336 10 1 -0.000683458 0.000202629 -0.000584038 11 1 -0.000683478 -0.000202601 -0.000584047 12 1 0.000995221 0.000321530 0.000745315 13 1 -0.000568761 0.000141746 0.000681323 14 1 -0.000568703 -0.000141688 0.000681169 15 6 -0.002945223 0.000222820 -0.001243496 16 6 -0.011995133 0.001908871 -0.012241694 17 6 -0.011994151 -0.001908323 -0.012240606 18 6 -0.002944958 -0.000222590 -0.001242584 19 1 0.000541500 -0.000132878 0.000720794 20 1 0.000541455 0.000132909 0.000720800 21 8 0.000609152 0.000543063 0.000560349 22 8 0.000609439 -0.000542725 0.000560263 23 8 -0.000693335 0.000000147 0.003141919 ------------------------------------------------------------------- Cartesian Forces: Max 0.014351750 RMS 0.004267254 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= -0.0029942606 Current lowest Hessian eigenvalue = 0.0000004722 Pt 4 Step number 1 out of a maximum of 20 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.06099 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032905 0.760982 1.448559 2 6 0 1.032892 -0.761011 1.448547 3 6 0 1.517020 -1.377825 0.187173 4 6 0 2.362622 -0.716378 -0.647789 5 6 0 2.362643 0.716351 -0.647774 6 6 0 1.517060 1.377805 0.187199 7 1 0 0.013659 1.147358 1.720688 8 1 0 0.013644 -1.147373 1.720686 9 1 0 1.317019 -2.454916 0.071489 10 1 0 2.934687 -1.241932 -1.426306 11 1 0 2.934725 1.241904 -1.426279 12 1 0 1.317084 2.454903 0.071531 13 1 0 1.729817 -1.122660 2.258335 14 1 0 1.729823 1.122607 2.258363 15 6 0 -1.371277 -1.139201 -0.233259 16 6 0 -0.293391 -0.683661 -1.156845 17 6 0 -0.293376 0.683659 -1.156847 18 6 0 -1.371256 1.139223 -0.233267 19 1 0 0.189430 -1.370894 -1.853344 20 1 0 0.189471 1.370880 -1.853339 21 8 0 -1.818742 2.220484 0.107199 22 8 0 -1.818781 -2.220452 0.107215 23 8 0 -2.015290 0.000018 0.291857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521993 0.000000 3 C 2.529814 1.485229 0.000000 4 C 2.888843 2.482901 1.360042 0.000000 5 C 2.482902 2.888840 2.407859 1.432729 0.000000 6 C 1.485229 2.529813 2.755630 2.407859 1.360041 7 H 1.123478 2.180543 3.314863 3.821102 3.363496 8 H 2.180543 1.123478 2.159841 3.363500 3.821108 9 H 3.509850 2.201438 1.101594 2.152478 3.415787 10 H 3.986638 3.480357 2.152105 1.099797 2.183625 11 H 3.480359 3.986635 3.387638 2.183625 1.099797 12 H 2.201438 3.509849 3.839681 3.415786 2.152477 13 H 2.165533 1.127941 2.097643 3.001843 3.496841 14 H 1.127941 2.165532 3.253809 3.496858 3.001855 15 C 3.495611 2.958298 2.928475 3.780557 4.190113 16 C 3.261010 2.924565 2.359203 2.704554 3.045276 17 C 2.924575 3.261003 3.055101 3.045254 2.704563 18 C 2.958310 3.495614 3.854146 4.190098 3.780560 19 H 4.019815 3.462062 2.434390 2.569925 3.245434 20 H 3.462064 4.019797 3.671710 3.245394 2.569917 21 O 3.472936 4.338242 4.907294 5.165168 4.507369 22 O 4.338233 3.472921 3.441509 4.507371 5.165184 23 O 3.347913 3.347912 3.792971 4.534564 4.534571 6 7 8 9 10 6 C 0.000000 7 H 2.159840 0.000000 8 H 3.314871 2.294731 0.000000 9 H 3.839682 4.170729 2.475542 0.000000 10 H 3.387638 4.913724 4.294764 2.516261 0.000000 11 H 2.152105 4.294760 4.913731 4.304273 2.483836 12 H 1.101594 2.475542 4.170739 4.909819 4.304270 13 H 3.253797 2.896074 1.798590 2.593762 3.878468 14 H 2.097645 1.798590 2.896063 4.213252 4.540872 15 C 3.854165 3.311239 2.394989 3.008473 4.469367 16 C 3.055132 3.424487 2.930783 2.690645 3.287060 17 C 2.359232 2.930784 3.424491 3.735350 3.768408 18 C 2.928494 2.394994 3.311254 4.498614 5.063041 19 H 3.671752 4.375636 3.585325 2.480231 2.781264 20 H 2.434406 3.585323 4.375634 4.428662 3.813838 21 O 3.441523 2.666953 4.159740 5.629710 6.077421 22 O 4.907309 4.159720 2.666939 3.144756 5.089660 23 O 3.792986 2.733968 2.733978 4.144822 5.384867 11 12 13 14 15 11 H 0.000000 12 H 2.516260 0.000000 13 H 4.540853 4.213243 0.000000 14 H 3.878479 2.593762 2.245267 0.000000 15 C 5.063063 4.498639 3.978077 4.576109 0.000000 16 C 3.768439 3.735388 3.993688 4.361152 1.490760 17 C 3.287076 2.690687 4.361143 3.993704 2.310347 18 C 4.469373 3.008502 4.576117 3.978089 2.278423 19 H 3.813888 4.428709 4.397763 5.049405 2.261452 20 H 2.781265 2.480270 5.049383 4.397774 3.370623 21 O 5.089658 3.144778 5.328815 4.292453 3.406408 22 O 6.077444 5.629730 4.292436 5.328796 1.218723 23 O 5.384879 4.144842 4.376445 4.376440 1.410078 16 17 18 19 20 16 C 0.000000 17 C 1.367320 0.000000 18 C 2.310345 1.490759 0.000000 19 H 1.091108 2.222476 3.370619 0.000000 20 H 2.222476 1.091107 2.261452 2.741774 0.000000 21 O 3.515474 2.507266 1.218723 4.557903 2.932312 22 O 2.507267 3.515476 3.406409 2.932312 4.557907 23 O 2.351827 2.351828 1.410079 3.367800 3.367803 21 22 23 21 O 0.000000 22 O 4.440935 0.000000 23 O 2.236782 2.236783 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040460 0.8661882 0.6685563 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9715032467 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.613628814560E-01 A.U. after 13 cycles Convg = 0.3658D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.29D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.36D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.28D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.45D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001289110 0.000070910 0.001198540 2 6 0.001289391 -0.000071047 0.001199021 3 6 0.013594561 -0.003969775 0.008550300 4 6 -0.000548930 -0.001488907 0.000480047 5 6 -0.000549369 0.001488737 0.000479745 6 6 0.013593081 0.003968924 0.008549304 7 1 -0.000084154 -0.000026565 -0.000665902 8 1 -0.000084154 0.000026556 -0.000665942 9 1 0.001205011 -0.000361743 0.000862807 10 1 -0.000604593 0.000171547 -0.000514511 11 1 -0.000604620 -0.000171524 -0.000514527 12 1 0.001204966 0.000361688 0.000862776 13 1 -0.000614099 0.000118171 0.000731620 14 1 -0.000614053 -0.000118118 0.000731487 15 6 -0.003448822 0.000247653 -0.001860911 16 6 -0.011463162 0.001315030 -0.011679366 17 6 -0.011462513 -0.001314589 -0.011678576 18 6 -0.003448560 -0.000247423 -0.001860098 19 1 0.000331482 -0.000105671 0.000507847 20 1 0.000331438 0.000105695 0.000507849 21 8 0.000613014 0.000559896 0.000706303 22 8 0.000613261 -0.000559572 0.000706175 23 8 -0.000538285 0.000000127 0.003366011 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594561 RMS 0.004086673 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 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 = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.32622 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034575 0.761035 1.450129 2 6 0 1.034562 -0.761064 1.450118 3 6 0 1.532557 -1.382142 0.196866 4 6 0 2.361994 -0.718049 -0.647262 5 6 0 2.362014 0.718021 -0.647247 6 6 0 1.532594 1.382121 0.196891 7 1 0 0.012204 1.146910 1.711452 8 1 0 0.012188 -1.146925 1.711450 9 1 0 1.334881 -2.459929 0.084042 10 1 0 2.927125 -1.239982 -1.433315 11 1 0 2.927163 1.239954 -1.433288 12 1 0 1.334945 2.459914 0.084083 13 1 0 1.721522 -1.121434 2.269067 14 1 0 1.721529 1.121382 2.269093 15 6 0 -1.375545 -1.138923 -0.235742 16 6 0 -0.306542 -0.681991 -1.170002 17 6 0 -0.306526 0.681990 -1.170003 18 6 0 -1.375524 1.138946 -0.235750 19 1 0 0.193932 -1.373735 -1.848960 20 1 0 0.193972 1.373721 -1.848955 21 8 0 -1.818226 2.220972 0.107871 22 8 0 -1.818265 -2.220940 0.107887 23 8 0 -2.015696 0.000019 0.294849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522099 0.000000 3 C 2.532165 1.484714 0.000000 4 C 2.889425 2.482524 1.357032 0.000000 5 C 2.482525 2.889422 2.410646 1.436071 0.000000 6 C 1.484714 2.532164 2.764264 2.410646 1.357032 7 H 1.123580 2.180338 3.316858 3.816165 3.356935 8 H 2.180338 1.123580 2.158891 3.356939 3.816171 9 H 3.511550 2.200567 1.101557 2.150328 3.418941 10 H 3.987488 3.482146 2.150005 1.099849 2.184269 11 H 3.482147 3.987486 3.387878 2.184269 1.099849 12 H 2.200567 3.511550 3.848788 3.418939 2.150327 13 H 2.164774 1.128034 2.097068 3.012955 3.506953 14 H 1.128033 2.164774 3.255376 3.506969 3.012966 15 C 3.501525 2.965386 2.950146 3.783606 4.193677 16 C 3.278110 2.944459 2.396002 2.719493 3.058513 17 C 2.944468 3.278103 3.084023 3.058491 2.719500 18 C 2.965397 3.501528 3.872980 4.193663 3.783609 19 H 4.018446 3.459182 2.444870 2.564077 3.243476 20 H 3.459183 4.018430 3.684016 3.243437 2.564069 21 O 3.474413 4.339650 4.921189 5.165492 4.505937 22 O 4.339640 3.474398 3.455359 4.505939 5.165506 23 O 3.349324 3.349323 3.809208 4.535125 4.535132 6 7 8 9 10 6 C 0.000000 7 H 2.158890 0.000000 8 H 3.316866 2.293835 0.000000 9 H 3.848789 4.172196 2.474258 0.000000 10 H 3.387878 4.907502 4.288947 2.515131 0.000000 11 H 2.150005 4.288944 4.907509 4.304275 2.479936 12 H 1.101557 2.474259 4.172206 4.919843 4.304273 13 H 3.255365 2.894493 1.798168 2.591408 3.895532 14 H 2.097070 1.798168 2.894482 4.213043 4.553826 15 C 3.872998 3.307936 2.391114 3.032116 4.467367 16 C 3.084053 3.427719 2.936072 2.725428 3.292004 17 C 2.396028 2.936073 3.427723 3.760120 3.770917 18 C 2.950163 2.391118 3.307951 4.516687 5.060262 19 H 3.684056 4.366143 3.572254 2.493608 2.767850 20 H 2.444886 3.572251 4.366141 4.442412 3.804514 21 O 3.455371 2.659992 4.155071 5.643889 6.072217 22 O 4.921202 4.155050 2.659977 3.162280 5.084910 23 O 3.809222 2.726628 2.726638 4.161989 5.381044 11 12 13 14 15 11 H 0.000000 12 H 2.515130 0.000000 13 H 4.553808 4.213034 0.000000 14 H 3.895541 2.591406 2.242817 0.000000 15 C 5.060284 4.516711 3.983240 4.579852 0.000000 16 C 3.770947 3.760157 4.016635 4.380937 1.491441 17 C 3.292019 2.725469 4.380928 4.016648 2.308976 18 C 4.467372 3.032143 4.579860 3.983250 2.277869 19 H 3.804563 4.442458 4.399470 5.051487 2.262934 20 H 2.767852 2.493646 5.051467 4.399480 3.373310 21 O 5.084908 3.162301 5.326562 4.290670 3.406308 22 O 6.072239 5.643908 4.290653 5.326544 1.218541 23 O 5.381055 4.162008 4.372870 4.372865 1.410145 16 17 18 19 20 16 C 0.000000 17 C 1.363981 0.000000 18 C 2.308974 1.491440 0.000000 19 H 1.090856 2.222036 3.373307 0.000000 20 H 2.222036 1.090856 2.262933 2.747456 0.000000 21 O 3.513594 2.507322 1.218540 4.560689 2.931883 22 O 2.507323 3.513596 3.406308 2.931884 4.560693 23 O 2.352049 2.352050 1.410146 3.371287 3.371289 21 22 23 21 O 0.000000 22 O 4.441912 0.000000 23 O 2.237541 2.237541 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000915 0.8624035 0.6668245 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5357398738 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.639854921088E-01 A.U. after 12 cycles Convg = 0.9756D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.96D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001563700 0.000072088 0.001480792 2 6 0.001563955 -0.000072222 0.001481210 3 6 0.012478047 -0.003386078 0.007953761 4 6 -0.000359932 -0.001049068 0.000264027 5 6 -0.000360336 0.001048934 0.000263729 6 6 0.012476901 0.003385367 0.007952978 7 1 -0.000062239 -0.000047123 -0.000665458 8 1 -0.000062235 0.000047114 -0.000665486 9 1 0.001332772 -0.000361990 0.000926160 10 1 -0.000504720 0.000135346 -0.000425810 11 1 -0.000504752 -0.000135331 -0.000425835 12 1 0.001332720 0.000361928 0.000926128 13 1 -0.000616604 0.000085291 0.000728558 14 1 -0.000616571 -0.000085244 0.000728449 15 6 -0.003751463 0.000237921 -0.002323581 16 6 -0.010594236 0.000885460 -0.010702969 17 6 -0.010593859 -0.000885115 -0.010702447 18 6 -0.003751239 -0.000237700 -0.002322901 19 1 0.000139901 -0.000076250 0.000304736 20 1 0.000139860 0.000076269 0.000304732 21 8 0.000559671 0.000524012 0.000789105 22 8 0.000559866 -0.000523718 0.000788932 23 8 -0.000369207 0.000000111 0.003341189 ------------------------------------------------------------------- Cartesian Forces: Max 0.012478047 RMS 0.003787881 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 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.59147 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036694 0.761083 1.452124 2 6 0 1.036682 -0.761112 1.452113 3 6 0 1.547835 -1.386048 0.206538 4 6 0 2.361554 -0.719316 -0.646966 5 6 0 2.361574 0.719289 -0.646952 6 6 0 1.547871 1.386026 0.206562 7 1 0 0.010948 1.146198 1.701703 8 1 0 0.010933 -1.146213 1.701701 9 1 0 1.355548 -2.465269 0.098233 10 1 0 2.920417 -1.238359 -1.439463 11 1 0 2.920454 1.238332 -1.439437 12 1 0 1.355612 2.465254 0.098273 13 1 0 1.712817 -1.120623 2.280419 14 1 0 1.712825 1.120571 2.280444 15 6 0 -1.380427 -1.138643 -0.238903 16 6 0 -0.319562 -0.680744 -1.182926 17 6 0 -0.319546 0.680742 -1.182926 18 6 0 -1.380406 1.138665 -0.238910 19 1 0 0.195923 -1.375964 -1.846617 20 1 0 0.195962 1.375951 -1.846611 21 8 0 -1.817746 2.221455 0.108648 22 8 0 -1.817784 -2.221423 0.108664 23 8 0 -2.015993 0.000019 0.297969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522195 0.000000 3 C 2.534348 1.484345 0.000000 4 C 2.890158 2.482573 1.354673 0.000000 5 C 2.482574 2.890156 2.413101 1.438605 0.000000 6 C 1.484345 2.534347 2.772074 2.413101 1.354673 7 H 1.123725 2.179967 3.318103 3.810740 3.350205 8 H 2.179967 1.123725 2.157568 3.350208 3.810745 9 H 3.513408 2.199732 1.101554 2.148422 3.421812 10 H 3.988415 3.483882 2.148281 1.099902 2.184666 11 H 3.483883 3.988412 3.388316 2.184666 1.099902 12 H 2.199731 3.513408 3.857615 3.421811 2.148421 13 H 2.164262 1.128050 2.097297 3.025143 3.517906 14 H 1.128050 2.164262 3.257521 3.517920 3.025152 15 C 3.508705 2.973968 2.972263 3.787449 4.197736 16 C 3.295722 2.964673 2.432125 2.734433 3.071783 17 C 2.964681 3.295714 3.112771 3.071761 2.734439 18 C 2.973977 3.508708 3.891940 4.197722 3.787451 19 H 4.019398 3.459269 2.458294 2.561309 3.243351 20 H 3.459270 4.019382 3.697515 3.243313 2.561301 21 O 3.476413 4.341470 4.934652 5.165814 4.504903 22 O 4.341460 3.476398 3.469124 4.504905 5.165827 23 O 3.351148 3.351148 3.824971 4.535775 4.535781 6 7 8 9 10 6 C 0.000000 7 H 2.157567 0.000000 8 H 3.318110 2.292411 0.000000 9 H 3.857616 4.173938 2.473663 0.000000 10 H 3.388315 4.900821 4.282581 2.513688 0.000000 11 H 2.148280 4.282577 4.900828 4.304650 2.476691 12 H 1.101554 2.473664 4.173947 4.930523 4.304648 13 H 3.257511 2.893051 1.797771 2.587982 3.912759 14 H 2.097298 1.797771 2.893042 4.212830 4.567333 15 C 3.891956 3.304902 2.387862 3.059275 4.466379 16 C 3.112799 3.430457 2.940571 2.762588 3.297606 17 C 2.432149 2.940572 3.430460 3.787439 3.774403 18 C 2.972278 2.387866 3.304915 4.537340 5.058522 19 H 3.697553 4.357303 3.560557 2.512719 2.758184 20 H 2.458308 3.560555 4.357300 4.458927 3.797768 21 O 3.469136 2.652947 4.150069 5.659972 6.067713 22 O 4.934664 4.150049 2.652932 3.182705 5.080714 23 O 3.824983 2.718950 2.718959 4.181486 5.377768 11 12 13 14 15 11 H 0.000000 12 H 2.513686 0.000000 13 H 4.567316 4.212822 0.000000 14 H 3.912767 2.587980 2.241194 0.000000 15 C 5.058544 4.537364 3.989420 4.584688 0.000000 16 C 3.774434 3.787476 4.039655 4.401165 1.492074 17 C 3.297621 2.762627 4.401156 4.039667 2.307988 18 C 4.466384 3.059301 4.584695 3.989429 2.277308 19 H 3.797816 4.458972 4.404383 5.056313 2.264055 20 H 2.758185 2.512756 5.056294 4.404392 3.375338 21 O 5.080712 3.182726 5.324561 4.288772 3.406214 22 O 6.067735 5.659990 4.288756 5.324542 1.218399 23 O 5.377778 4.181504 4.369207 4.369202 1.410221 16 17 18 19 20 16 C 0.000000 17 C 1.361486 0.000000 18 C 2.307987 1.492073 0.000000 19 H 1.090661 2.221764 3.375336 0.000000 20 H 2.221764 1.090661 2.264054 2.751915 0.000000 21 O 3.512189 2.507301 1.218399 4.562822 2.931370 22 O 2.507302 3.512191 3.406215 2.931371 4.562825 23 O 2.352522 2.352523 1.410222 3.374188 3.374189 21 22 23 21 O 0.000000 22 O 4.442877 0.000000 23 O 2.238286 2.238286 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960830 0.8584110 0.6650260 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0777460779 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.664095525061E-01 A.U. after 12 cycles Convg = 0.8890D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.27D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.20D-05 Max=3.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.95D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.73D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.24D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001765614 0.000063572 0.001668605 2 6 0.001765836 -0.000063699 0.001668956 3 6 0.011281921 -0.002768934 0.007249679 4 6 -0.000232865 -0.000730177 0.000108903 5 6 -0.000233233 0.000730071 0.000108615 6 6 0.011281058 0.002768350 0.007249073 7 1 -0.000031908 -0.000060744 -0.000633660 8 1 -0.000031901 0.000060734 -0.000633675 9 1 0.001381655 -0.000331520 0.000941971 10 1 -0.000405268 0.000100630 -0.000338831 11 1 -0.000405302 -0.000100622 -0.000338861 12 1 0.001381603 0.000331456 0.000941939 13 1 -0.000584982 0.000053512 0.000689037 14 1 -0.000584962 -0.000053473 0.000688952 15 6 -0.003863267 0.000205795 -0.002589819 16 6 -0.009638415 0.000603180 -0.009599839 17 6 -0.009638233 -0.000602905 -0.009599529 18 6 -0.003863085 -0.000205592 -0.002589283 19 1 -0.000008529 -0.000050532 0.000139014 20 1 -0.000008568 0.000050546 0.000139002 21 8 0.000454579 0.000456057 0.000806821 22 8 0.000454723 -0.000455796 0.000806613 23 8 -0.000236472 0.000000089 0.003116315 ------------------------------------------------------------------- Cartesian Forces: Max 0.011281921 RMS 0.003453526 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 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.85673 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039263 0.761117 1.454509 2 6 0 1.039251 -0.761146 1.454499 3 6 0 1.562892 -1.389498 0.216160 4 6 0 2.361252 -0.720285 -0.646850 5 6 0 2.361271 0.720257 -0.646836 6 6 0 1.562927 1.389475 0.216184 7 1 0 0.010045 1.145286 1.691730 8 1 0 0.010030 -1.145301 1.691728 9 1 0 1.378429 -2.470677 0.113719 10 1 0 2.914574 -1.237068 -1.444761 11 1 0 2.914611 1.237041 -1.444735 12 1 0 1.378491 2.470661 0.113759 13 1 0 1.704040 -1.120215 2.292070 14 1 0 1.704048 1.120163 2.292093 15 6 0 -1.385814 -1.138379 -0.242611 16 6 0 -0.332475 -0.679783 -1.195573 17 6 0 -0.332459 0.679782 -1.195573 18 6 0 -1.385792 1.138402 -0.242618 19 1 0 0.195744 -1.377654 -1.846103 20 1 0 0.195783 1.377641 -1.846098 21 8 0 -1.817355 2.221911 0.109489 22 8 0 -1.817393 -2.221878 0.109506 23 8 0 -2.016214 0.000019 0.301076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522263 0.000000 3 C 2.536304 1.484085 0.000000 4 C 2.891006 2.482946 1.352779 0.000000 5 C 2.482947 2.891003 2.415209 1.440541 0.000000 6 C 1.484085 2.536303 2.778973 2.415209 1.352779 7 H 1.123900 2.179456 3.318700 3.804929 3.343323 8 H 2.179455 1.123900 2.155995 3.343327 3.804935 9 H 3.515287 2.198915 1.101576 2.146691 3.424395 10 H 3.989398 3.485548 2.146844 1.099951 2.184937 11 H 3.485548 3.989396 3.388867 2.184937 1.099951 12 H 2.198914 3.515287 3.865917 3.424394 2.146690 13 H 2.163988 1.128007 2.098056 3.037947 3.529371 14 H 1.128007 2.163988 3.260034 3.529384 3.037956 15 C 3.517002 2.983862 2.994728 3.791928 4.202211 16 C 3.313728 2.985152 2.467610 2.749345 3.085044 17 C 2.985158 3.313721 3.141220 3.085022 2.749352 18 C 2.983870 3.517005 3.910945 4.202197 3.791929 19 H 4.022426 3.462017 2.474300 2.561204 3.244839 20 H 3.462018 4.022411 3.712001 3.244803 2.561196 21 O 3.478975 4.343717 4.947698 5.166170 4.504210 22 O 4.343706 3.478960 3.482895 4.504212 5.166183 23 O 3.353449 3.353450 3.840308 4.536475 4.536481 6 7 8 9 10 6 C 0.000000 7 H 2.155994 0.000000 8 H 3.318707 2.290587 0.000000 9 H 3.865917 4.175856 2.473711 0.000000 10 H 3.388867 4.893820 4.275788 2.512049 0.000000 11 H 2.146843 4.275785 4.893827 4.305323 2.474109 12 H 1.101576 2.473713 4.175865 4.941337 4.305321 13 H 3.260025 2.891802 1.797418 2.583599 3.929752 14 H 2.098057 1.797418 2.891793 4.212538 4.581047 15 C 3.910961 3.302306 2.385392 3.089179 4.466345 16 C 3.141247 3.432887 2.944575 2.801560 3.303935 17 C 2.467632 2.944575 3.432890 3.816645 3.778841 18 C 2.994742 2.385396 3.302319 4.559972 5.057782 19 H 3.712037 4.349250 3.550314 2.536601 2.751886 20 H 2.474314 3.550312 4.349248 4.477621 3.793363 21 O 3.482906 2.646129 4.144988 5.677449 6.063941 22 O 4.947708 4.144968 2.646114 3.205494 5.077116 23 O 3.840319 2.711325 2.711335 4.202742 5.375035 11 12 13 14 15 11 H 0.000000 12 H 2.512048 0.000000 13 H 4.581031 4.212529 0.000000 14 H 3.929759 2.583596 2.240378 0.000000 15 C 5.057803 4.559995 3.996516 4.590532 0.000000 16 C 3.778870 3.816681 4.062638 4.421656 1.492638 17 C 3.303949 2.801597 4.421648 4.062648 2.307250 18 C 4.466350 3.089204 4.590540 3.996524 2.276781 19 H 3.793410 4.477665 4.411996 5.063471 2.264898 20 H 2.751888 2.536638 5.063453 4.412004 3.376829 21 O 5.077113 3.205515 5.322939 4.286943 3.406134 22 O 6.063963 5.677465 4.286927 5.322920 1.218284 23 O 5.375046 4.202759 4.365693 4.365687 1.410301 16 17 18 19 20 16 C 0.000000 17 C 1.359566 0.000000 18 C 2.307249 1.492637 0.000000 19 H 1.090518 2.221539 3.376827 0.000000 20 H 2.221539 1.090518 2.264898 2.755296 0.000000 21 O 3.511108 2.507242 1.218284 4.564403 2.930842 22 O 2.507243 3.511110 3.406135 2.930843 4.564406 23 O 2.353097 2.353098 1.410302 3.376555 3.376556 21 22 23 21 O 0.000000 22 O 4.443789 0.000000 23 O 2.238985 2.238985 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1920829 0.8542370 0.6631697 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6036666912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.686234502424E-01 A.U. after 12 cycles Convg = 0.7454D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.90D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.70D-05 Max=3.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.78D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.57D-08 Max=3.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.79D-09 Max=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001908171 0.000051028 0.001772668 2 6 0.001908359 -0.000051147 0.001772956 3 6 0.010141179 -0.002208377 0.006547372 4 6 -0.000145411 -0.000511356 0.000011501 5 6 -0.000145725 0.000511277 0.000011235 6 6 0.010140532 0.002207893 0.006546907 7 1 0.000002118 -0.000066833 -0.000581644 8 1 0.000002126 0.000066824 -0.000581651 9 1 0.001367234 -0.000283191 0.000921135 10 1 -0.000318642 0.000071350 -0.000264186 11 1 -0.000318678 -0.000071346 -0.000264218 12 1 0.001367184 0.000283130 0.000921105 13 1 -0.000530519 0.000028909 0.000630164 14 1 -0.000530509 -0.000028876 0.000630100 15 6 -0.003818064 0.000163703 -0.002672148 16 6 -0.008718434 0.000421824 -0.008528267 17 6 -0.008718377 -0.000421597 -0.008528108 18 6 -0.003817939 -0.000163519 -0.002671757 19 1 -0.000113346 -0.000030079 0.000015619 20 1 -0.000113384 0.000030090 0.000015599 21 8 0.000309412 0.000374383 0.000769825 22 8 0.000309504 -0.000374164 0.000769591 23 8 -0.000166791 0.000000073 0.002756202 ------------------------------------------------------------------- Cartesian Forces: Max 0.010141179 RMS 0.003125214 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 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.12202 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042287 0.761133 1.457244 2 6 0 1.042275 -0.761162 1.457234 3 6 0 1.577777 -1.392500 0.225730 4 6 0 2.361061 -0.721034 -0.646859 5 6 0 2.361081 0.721006 -0.646846 6 6 0 1.577811 1.392477 0.225753 7 1 0 0.009630 1.144250 1.681795 8 1 0 0.009615 -1.144265 1.681792 9 1 0 1.402915 -2.475939 0.130150 10 1 0 2.909520 -1.236078 -1.449299 11 1 0 2.909556 1.236050 -1.449274 12 1 0 1.402977 2.475921 0.130189 13 1 0 1.695499 -1.120136 2.303782 14 1 0 1.695507 1.120085 2.303804 15 6 0 -1.391583 -1.138146 -0.246714 16 6 0 -0.345323 -0.679021 -1.207948 17 6 0 -0.345307 0.679020 -1.207948 18 6 0 -1.391561 1.138169 -0.246720 19 1 0 0.193732 -1.378886 -1.847182 20 1 0 0.193770 1.378873 -1.847177 21 8 0 -1.817110 2.222323 0.110351 22 8 0 -1.817148 -2.222290 0.110367 23 8 0 -2.016421 0.000019 0.304039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522295 0.000000 3 C 2.538013 1.483898 0.000000 4 C 2.891926 2.483550 1.351227 0.000000 5 C 2.483550 2.891924 2.416995 1.442040 0.000000 6 C 1.483898 2.538012 2.784977 2.416995 1.351227 7 H 1.124091 2.178847 3.318781 3.798834 3.336318 8 H 2.178847 1.124091 2.154267 3.336322 3.798840 9 H 3.517082 2.198107 1.101613 2.145105 3.426698 10 H 3.990414 3.487132 2.145631 1.099994 2.185153 11 H 3.487132 3.990412 3.389477 2.185153 1.099994 12 H 2.198107 3.517082 3.873547 3.426697 2.145105 13 H 2.163905 1.127922 2.099128 3.050990 3.541046 14 H 1.127922 2.163905 3.262719 3.541059 3.050997 15 C 3.526252 2.994865 3.017448 3.796898 4.207022 16 C 3.332079 3.005890 2.502559 2.764255 3.098312 17 C 3.005895 3.332072 3.169366 3.098291 2.764260 18 C 2.994873 3.526255 3.929944 4.207009 3.796899 19 H 4.027276 3.467099 2.492535 2.563369 3.247731 20 H 3.467100 4.027263 3.727322 3.247695 2.563361 21 O 3.482147 4.346419 4.960395 5.166608 4.503840 22 O 4.346407 3.482132 3.496767 4.503843 5.166620 23 O 3.356318 3.356319 3.855321 4.537232 4.537238 6 7 8 9 10 6 C 0.000000 7 H 2.154266 0.000000 8 H 3.318787 2.288515 0.000000 9 H 3.873547 4.177871 2.474315 0.000000 10 H 3.389477 4.886621 4.268678 2.510333 0.000000 11 H 2.145631 4.268675 4.886628 4.306206 2.472128 12 H 1.101613 2.474317 4.177880 4.951860 4.306204 13 H 3.262710 2.890755 1.797125 2.578465 3.946252 14 H 2.099129 1.797125 2.890746 4.212098 4.594683 15 C 3.929959 3.300284 2.383805 3.121047 4.467134 16 C 3.169393 3.435247 2.948395 2.841787 3.310977 17 C 2.502580 2.948394 3.435249 3.847149 3.784145 18 C 3.017461 2.383808 3.300297 4.583983 5.057919 19 H 3.727357 4.342094 3.541554 2.564272 2.748493 20 H 2.492548 3.541553 4.342092 4.497935 3.790986 21 O 3.496777 2.639821 4.140081 5.695842 6.060865 22 O 4.960404 4.140060 2.639807 3.230099 5.074108 23 O 3.855330 2.704137 2.704147 4.225217 5.372804 11 12 13 14 15 11 H 0.000000 12 H 2.510332 0.000000 13 H 4.594668 4.212090 0.000000 14 H 3.946258 2.578462 2.240221 0.000000 15 C 5.057940 4.584005 4.004426 4.597268 0.000000 16 C 3.784175 3.847184 4.085558 4.442316 1.493126 17 C 3.310991 2.841824 4.442308 4.085567 2.306676 18 C 4.467138 3.121071 4.597275 4.004433 2.276315 19 H 3.791032 4.497978 4.421850 5.072560 2.265541 20 H 2.748494 2.564308 5.072543 4.421858 3.377900 21 O 5.074105 3.230119 5.321804 4.285399 3.406071 22 O 6.060886 5.695857 4.285383 5.321784 1.218188 23 O 5.372814 4.225234 4.362576 4.362570 1.410379 16 17 18 19 20 16 C 0.000000 17 C 1.358041 0.000000 18 C 2.306675 1.493125 0.000000 19 H 1.090418 2.221297 3.377899 0.000000 20 H 2.221297 1.090418 2.265541 2.757758 0.000000 21 O 3.510251 2.507169 1.218188 4.565537 2.930352 22 O 2.507170 3.510252 3.406071 2.930353 4.565539 23 O 2.353671 2.353671 1.410380 3.378447 3.378448 21 22 23 21 O 0.000000 22 O 4.444613 0.000000 23 O 2.239615 2.239615 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881304 0.8498973 0.6612565 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1173394250 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.706334384083E-01 A.U. after 12 cycles Convg = 0.6137D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.24D-05 Max=3.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.75D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.21D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.42D-08 Max=2.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002009402 0.000039151 0.001813286 2 6 0.002009560 -0.000039257 0.001813522 3 6 0.009108590 -0.001739913 0.005893715 4 6 -0.000079434 -0.000364673 -0.000035479 5 6 -0.000079704 0.000364615 -0.000035720 6 6 0.009108106 0.001739511 0.005893358 7 1 0.000035992 -0.000066844 -0.000519430 8 1 0.000036000 0.000066834 -0.000519428 9 1 0.001309133 -0.000228729 0.000875197 10 1 -0.000249670 0.000049016 -0.000205030 11 1 -0.000249706 -0.000049016 -0.000205063 12 1 0.001309087 0.000228674 0.000875171 13 1 -0.000463964 0.000012800 0.000564896 14 1 -0.000463962 -0.000012772 0.000564848 15 6 -0.003660466 0.000121168 -0.002613317 16 6 -0.007882851 0.000303188 -0.007558093 17 6 -0.007882871 -0.000302998 -0.007558041 18 6 -0.003660386 -0.000121006 -0.002613051 19 1 -0.000184147 -0.000014810 -0.000072286 20 1 -0.000184185 0.000014818 -0.000072313 21 8 0.000139879 0.000291541 0.000693919 22 8 0.000139927 -0.000291361 0.000693668 23 8 -0.000164330 0.000000062 0.002325669 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108590 RMS 0.002821146 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 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38733 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045779 0.761131 1.460296 2 6 0 1.045768 -0.761161 1.460286 3 6 0 1.592537 -1.395096 0.235255 4 6 0 2.360975 -0.721624 -0.646935 5 6 0 2.360994 0.721596 -0.646922 6 6 0 1.592570 1.395073 0.235277 7 1 0 0.009816 1.143160 1.672106 8 1 0 0.009801 -1.143176 1.672104 9 1 0 1.428467 -2.480903 0.147197 10 1 0 2.905124 -1.235336 -1.453204 11 1 0 2.905159 1.235308 -1.453179 12 1 0 1.428528 2.480885 0.147236 13 1 0 1.687449 -1.120291 2.315401 14 1 0 1.687457 1.120241 2.315422 15 6 0 -1.397617 -1.137950 -0.251063 16 6 0 -0.358153 -0.678399 -1.220080 17 6 0 -0.358137 0.678399 -1.220080 18 6 0 -1.397595 1.137973 -0.251068 19 1 0 0.190144 -1.379735 -1.849659 20 1 0 0.190181 1.379722 -1.849655 21 8 0 -1.817065 2.222680 0.111191 22 8 0 -1.817103 -2.222647 0.111207 23 8 0 -2.016686 0.000019 0.306747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522293 0.000000 3 C 2.539486 1.483756 0.000000 4 C 2.892875 2.484294 1.349934 0.000000 5 C 2.484295 2.892874 2.418502 1.443220 0.000000 6 C 1.483756 2.539485 2.790169 2.418502 1.349934 7 H 1.124290 2.178187 3.318477 3.792535 3.329211 8 H 2.178187 1.124290 2.152452 3.329214 3.792541 9 H 3.518731 2.197311 1.101658 2.143660 3.428736 10 H 3.991431 3.488620 2.144598 1.100030 2.185348 11 H 3.488620 3.991429 3.390105 2.185348 1.100030 12 H 2.197311 3.518731 3.880448 3.428736 2.143660 13 H 2.163954 1.127808 2.100365 3.063986 3.552685 14 H 1.127808 2.163954 3.265429 3.552697 3.063993 15 C 3.536303 3.006795 3.040337 3.802244 4.212098 16 C 3.350774 3.026913 2.537094 2.779212 3.111632 17 C 3.026919 3.350767 3.197266 3.111612 2.779217 18 C 3.006801 3.536307 3.948904 4.212085 3.802244 19 H 4.033760 3.474257 2.512729 2.567521 3.251885 20 H 3.474259 4.033747 3.743403 3.251851 2.567513 21 O 3.485984 4.349618 4.972835 5.167176 4.503795 22 O 4.349606 3.485970 3.510822 4.503797 5.167187 23 O 3.359860 3.359862 3.870135 4.538083 4.538088 6 7 8 9 10 6 C 0.000000 7 H 2.152452 0.000000 8 H 3.318484 2.286335 0.000000 9 H 3.880448 4.179922 2.475373 0.000000 10 H 3.390105 4.879304 4.261330 2.508632 0.000000 11 H 2.144598 4.261327 4.879311 4.307209 2.470643 12 H 1.101658 2.475375 4.179931 4.961788 4.307207 13 H 3.265421 2.889895 1.796902 2.572829 3.962114 14 H 2.100366 1.796902 2.889886 4.211475 4.608036 15 C 3.948918 3.298925 2.383154 3.154186 4.468580 16 C 3.197291 3.437763 2.952310 2.882790 3.318659 17 C 2.537114 2.952310 3.437766 3.878478 3.790197 18 C 3.040349 2.383156 3.298938 4.608851 5.058766 19 H 3.743437 4.335936 3.534303 2.594889 2.747571 20 H 2.512742 3.534302 4.335935 4.519424 3.790332 21 O 3.510833 2.634258 4.135562 5.714759 6.058405 22 O 4.972843 4.135541 2.634243 3.256029 5.071646 23 O 3.870144 2.697719 2.697729 4.248472 5.371009 11 12 13 14 15 11 H 0.000000 12 H 2.508631 0.000000 13 H 4.608022 4.211467 0.000000 14 H 3.962120 2.572825 2.240533 0.000000 15 C 5.058786 4.608872 4.013064 4.604775 0.000000 16 C 3.790226 3.878512 4.108453 4.463115 1.493542 17 C 3.318672 2.882825 4.463108 4.108461 2.306217 18 C 4.468583 3.154209 4.604782 4.013070 2.275923 19 H 3.790376 4.519466 4.433617 5.083279 2.266044 20 H 2.747572 2.594925 5.083264 4.433625 3.378649 21 O 5.071643 3.256048 5.321242 4.284353 3.406024 22 O 6.058425 5.714774 4.284337 5.321222 1.218104 23 O 5.371018 4.248487 4.360092 4.360086 1.410450 16 17 18 19 20 16 C 0.000000 17 C 1.356797 0.000000 18 C 2.306216 1.493542 0.000000 19 H 1.090354 2.221012 3.378648 0.000000 20 H 2.221012 1.090354 2.266043 2.759457 0.000000 21 O 3.509554 2.507102 1.218103 4.566313 2.929937 22 O 2.507103 3.509555 3.406024 2.929938 4.566315 23 O 2.354184 2.354184 1.410451 3.379927 3.379927 21 22 23 21 O 0.000000 22 O 4.445327 0.000000 23 O 2.240159 2.240159 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842469 0.8453997 0.6592819 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6207081808 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.724539233647E-01 A.U. after 12 cycles Convg = 0.4018D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=6.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.01D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.25D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002084436 0.000030289 0.001811201 2 6 0.002084566 -0.000030383 0.001811389 3 6 0.008194669 -0.001366259 0.005302620 4 6 -0.000023700 -0.000266805 -0.000041675 5 6 -0.000023928 0.000266763 -0.000041888 6 6 0.008194306 0.001365922 0.005302345 7 1 0.000067153 -0.000063065 -0.000454614 8 1 0.000067161 0.000063056 -0.000454607 9 1 0.001225333 -0.000176265 0.000814377 10 1 -0.000197891 0.000033319 -0.000160195 11 1 -0.000197925 -0.000033320 -0.000160225 12 1 0.001225294 0.000176216 0.000814353 13 1 -0.000393691 0.000003591 0.000501167 14 1 -0.000393695 -0.000003568 0.000501130 15 6 -0.003435121 0.000083993 -0.002464239 16 6 -0.007142830 0.000222835 -0.006708465 17 6 -0.007142894 -0.000222673 -0.006708486 18 6 -0.003435087 -0.000083850 -0.002464069 19 1 -0.000231643 -0.000004131 -0.000134543 20 1 -0.000231678 0.000004138 -0.000134574 21 8 -0.000037639 0.000214757 0.000595144 22 8 -0.000037631 -0.000214613 0.000594891 23 8 -0.000217564 0.000000053 0.001878965 ------------------------------------------------------------------- Cartesian Forces: Max 0.008194669 RMS 0.002547693 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 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65264 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049765 0.761118 1.463637 2 6 0 1.049753 -0.761147 1.463628 3 6 0 1.607206 -1.397339 0.244735 4 6 0 2.360997 -0.722096 -0.647021 5 6 0 2.361015 0.722068 -0.647008 6 6 0 1.607239 1.397314 0.244757 7 1 0 0.010683 1.142065 1.662821 8 1 0 0.010668 -1.142081 1.662819 9 1 0 1.454640 -2.485480 0.164577 10 1 0 2.901238 -1.234781 -1.456603 11 1 0 2.901273 1.234753 -1.456579 12 1 0 1.454701 2.485460 0.164616 13 1 0 1.680084 -1.120598 2.326840 14 1 0 1.680091 1.120548 2.326860 15 6 0 -1.403821 -1.137792 -0.255538 16 6 0 -0.371001 -0.677881 -1.232004 17 6 0 -0.370985 0.677881 -1.232004 18 6 0 -1.403799 1.137815 -0.255543 19 1 0 0.185144 -1.380272 -1.853405 20 1 0 0.185181 1.380259 -1.853401 21 8 0 -1.817264 2.222976 0.111972 22 8 0 -1.817302 -2.222942 0.111988 23 8 0 -2.017083 0.000019 0.309120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522265 0.000000 3 C 2.540747 1.483641 0.000000 4 C 2.893809 2.485100 1.348845 0.000000 5 C 2.485101 2.893807 2.419777 1.444164 0.000000 6 C 1.483641 2.540747 2.794653 2.419777 1.348845 7 H 1.124493 2.177512 3.317894 3.786085 3.322012 8 H 2.177512 1.124493 2.150593 3.322016 3.786091 9 H 3.520209 2.196540 1.101704 2.142357 3.430532 10 H 3.992414 3.489996 2.143711 1.100059 2.185530 11 H 3.489996 3.992412 3.390721 2.185530 1.100059 12 H 2.196540 3.520210 3.886619 3.430532 2.142357 13 H 2.164087 1.127677 2.101679 3.076734 3.564106 14 H 1.127677 2.164087 3.268074 3.564118 3.076741 15 C 3.547041 3.019506 3.063319 3.807876 4.217383 16 C 3.369832 3.048263 2.571319 2.794275 3.125058 17 C 3.048268 3.369826 3.224986 3.125038 2.794280 18 C 3.019513 3.547045 3.967800 4.217371 3.807876 19 H 4.041767 3.483327 2.534707 2.573498 3.257244 20 H 3.483329 4.041755 3.760236 3.257211 2.573491 21 O 3.490541 4.353361 4.985107 5.167918 4.504086 22 O 4.353348 3.490528 3.525124 4.504089 5.167930 23 O 3.364185 3.364187 3.884871 4.539079 4.539084 6 7 8 9 10 6 C 0.000000 7 H 2.150592 0.000000 8 H 3.317900 2.284145 0.000000 9 H 3.886619 4.181964 2.476793 0.000000 10 H 3.390720 4.871910 4.253796 2.507014 0.000000 11 H 2.143711 4.253793 4.871917 4.308251 2.469534 12 H 1.101704 2.476795 4.181973 4.970940 4.308250 13 H 3.268066 2.889197 1.796756 2.566925 3.977272 14 H 2.101680 1.796756 2.889188 4.210668 4.620970 15 C 3.967813 3.298282 2.383462 3.188034 4.470515 16 C 3.225010 3.440624 2.956544 2.924178 3.326880 17 C 2.571338 2.956543 3.440627 3.910268 3.796862 18 C 3.063330 2.383463 3.298296 4.634161 5.060149 19 H 3.760268 4.330872 3.528598 2.627804 2.748779 20 H 2.534720 3.528597 4.330872 4.541772 3.791154 21 O 3.525134 2.629618 4.131593 5.733906 6.056465 22 O 4.985115 4.131572 2.629604 3.282880 5.069671 23 O 3.884880 2.692325 2.692335 4.272173 5.369580 11 12 13 14 15 11 H 0.000000 12 H 2.507013 0.000000 13 H 4.620956 4.210660 0.000000 14 H 3.977278 2.566921 2.241145 0.000000 15 C 5.060168 4.634181 4.022367 4.612959 0.000000 16 C 3.796890 3.910302 4.131381 4.484064 1.493895 17 C 3.326892 2.924213 4.484058 4.131389 2.305841 18 C 4.470518 3.188056 4.612966 4.022372 2.275607 19 H 3.791198 4.541813 4.447102 5.095446 2.266448 20 H 2.748781 2.627840 5.095432 4.447110 3.379152 21 O 5.069667 3.282898 5.321330 4.283989 3.405988 22 O 6.056485 5.733919 4.283975 5.321310 1.218029 23 O 5.369589 4.272187 4.358442 4.358435 1.410511 16 17 18 19 20 16 C 0.000000 17 C 1.355761 0.000000 18 C 2.305840 1.493895 0.000000 19 H 1.090316 2.220678 3.379151 0.000000 20 H 2.220678 1.090316 2.266448 2.760530 0.000000 21 O 3.508976 2.507053 1.218029 4.566808 2.929615 22 O 2.507053 3.508977 3.405988 2.929616 4.566809 23 O 2.354612 2.354612 1.410511 3.381053 3.381053 21 22 23 21 O 0.000000 22 O 4.445918 0.000000 23 O 2.240610 2.240609 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804427 0.8407475 0.6572391 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1145282109 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.741026720368E-01 A.U. after 12 cycles Convg = 0.4321D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=3.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.76D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.11D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002142455 0.000024732 0.001783167 2 6 0.002142562 -0.000024813 0.001783317 3 6 0.007391475 -0.001074862 0.004773690 4 6 0.000027907 -0.000201027 -0.000018009 5 6 0.000027714 0.000200996 -0.000018190 6 6 0.007391202 0.001074577 0.004773478 7 1 0.000094227 -0.000057603 -0.000392048 8 1 0.000094234 0.000057595 -0.000392039 9 1 0.001129596 -0.000130127 0.000746652 10 1 -0.000160130 0.000022969 -0.000126714 11 1 -0.000160161 -0.000022971 -0.000126742 12 1 0.001129563 0.000130085 0.000746632 13 1 -0.000325247 -0.000001151 0.000442906 14 1 -0.000325255 0.000001169 0.000442878 15 6 -0.003179571 0.000054664 -0.002269805 16 6 -0.006493675 0.000166456 -0.005974727 17 6 -0.006493768 -0.000166313 -0.005974794 18 6 -0.003179570 -0.000054541 -0.002269711 19 1 -0.000264016 0.000002710 -0.000179382 20 1 -0.000264049 -0.000002704 -0.000179415 21 8 -0.000208997 0.000147666 0.000486920 22 8 -0.000209022 -0.000147553 0.000486671 23 8 -0.000307473 0.000000046 0.001455262 ------------------------------------------------------------------- Cartesian Forces: Max 0.007391475 RMS 0.002305731 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91796 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054268 0.761096 1.467250 2 6 0 1.054257 -0.761126 1.467241 3 6 0 1.621800 -1.399278 0.254164 4 6 0 2.361140 -0.722479 -0.647061 5 6 0 2.361158 0.722451 -0.647048 6 6 0 1.621833 1.399253 0.254186 7 1 0 0.012284 1.140991 1.654049 8 1 0 0.012269 -1.141008 1.654048 9 1 0 1.481082 -2.489622 0.182056 10 1 0 2.897739 -1.234359 -1.459602 11 1 0 2.897773 1.234331 -1.459579 12 1 0 1.481141 2.489602 0.182094 13 1 0 1.673544 -1.120995 2.338050 14 1 0 1.673552 1.120945 2.338070 15 6 0 -1.410124 -1.137668 -0.260050 16 6 0 -0.383893 -0.677443 -1.243748 17 6 0 -0.383878 0.677443 -1.243749 18 6 0 -1.410102 1.137692 -0.260055 19 1 0 0.178831 -1.380557 -1.858341 20 1 0 0.178867 1.380544 -1.858338 21 8 0 -1.817738 2.223206 0.112664 22 8 0 -1.817776 -2.223173 0.112679 23 8 0 -2.017677 0.000019 0.311110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522222 0.000000 3 C 2.541827 1.483542 0.000000 4 C 2.894688 2.485902 1.347920 0.000000 5 C 2.485903 2.894687 2.420861 1.444930 0.000000 6 C 1.483542 2.541827 2.798531 2.420861 1.347919 7 H 1.124698 2.176845 3.317105 3.779518 3.314730 8 H 2.176845 1.124698 2.148713 3.314734 3.779524 9 H 3.521514 2.195809 1.101749 2.141199 3.432108 10 H 3.993330 3.491244 2.142945 1.100083 2.185696 11 H 3.491244 3.993329 3.391300 2.185696 1.100083 12 H 2.195809 3.521515 3.892090 3.432107 2.141198 13 H 2.164270 1.127533 2.103021 3.089092 3.575181 14 H 1.127533 2.164269 3.270606 3.575192 3.089099 15 C 3.558383 3.032901 3.086327 3.813737 4.222840 16 C 3.389279 3.069974 2.605301 2.809497 3.138640 17 C 3.069979 3.389274 3.252577 3.138621 2.809502 18 C 3.032906 3.558387 3.986611 4.222827 3.813737 19 H 4.051249 3.494218 2.558357 2.581228 3.263805 20 H 3.494220 4.051238 3.777848 3.263773 2.581222 21 O 3.495867 4.357691 4.997283 5.168874 4.504731 22 O 4.357678 3.495853 3.539704 4.504734 5.168885 23 O 3.369383 3.369385 3.899624 4.540279 4.540284 6 7 8 9 10 6 C 0.000000 7 H 2.148712 0.000000 8 H 3.317112 2.281999 0.000000 9 H 3.892090 4.183956 2.478494 0.000000 10 H 3.391300 4.864459 4.246111 2.505523 0.000000 11 H 2.142945 4.246108 4.864466 4.309270 2.468690 12 H 1.101749 2.478496 4.183964 4.979224 4.309269 13 H 3.270598 2.888637 1.796690 2.560956 3.991699 14 H 2.103022 1.796690 2.888629 4.209708 4.633400 15 C 3.986623 3.298379 2.384739 3.222159 4.472801 16 C 3.252600 3.443964 2.961260 2.965644 3.335545 17 C 2.605320 2.961259 3.443968 3.942245 3.804022 18 C 3.086338 2.384740 3.298393 4.659593 5.061919 19 H 3.777879 4.326988 3.524486 2.662537 2.751877 20 H 2.558370 3.524486 4.326988 4.564774 3.793280 21 O 3.539713 2.626031 4.128283 5.753067 6.054956 22 O 4.997290 4.128261 2.626017 3.310328 5.068126 23 O 3.899632 2.688130 2.688141 4.296078 5.368466 11 12 13 14 15 11 H 0.000000 12 H 2.505522 0.000000 13 H 4.633387 4.209700 0.000000 14 H 3.991705 2.560951 2.241940 0.000000 15 C 5.061938 4.659613 4.032296 4.621754 0.000000 16 C 3.804049 3.942278 4.154404 4.505186 1.494195 17 C 3.335556 2.965678 4.505180 4.154411 2.305530 18 C 4.472804 3.222180 4.621762 4.032300 2.275359 19 H 3.793322 4.564813 4.462201 5.108969 2.266784 20 H 2.751879 2.662573 5.108956 4.462209 3.379468 21 O 5.068122 3.310346 5.322131 4.284450 3.405956 22 O 6.054975 5.753079 4.284436 5.322111 1.217961 23 O 5.368474 4.296091 4.357783 4.357776 1.410559 16 17 18 19 20 16 C 0.000000 17 C 1.354885 0.000000 18 C 2.305530 1.494195 0.000000 19 H 1.090299 2.220299 3.379467 0.000000 20 H 2.220299 1.090299 2.266783 2.761100 0.000000 21 O 3.508494 2.507029 1.217961 4.567084 2.929395 22 O 2.507029 3.508494 3.405956 2.929396 4.567085 23 O 2.354950 2.354950 1.410559 3.381887 3.381887 21 22 23 21 O 0.000000 22 O 4.446379 0.000000 23 O 2.240964 2.240964 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767226 0.8359438 0.6551216 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5990103656 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.755982948027E-01 A.U. after 12 cycles Convg = 0.3843D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.73D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.55D-06 Max=5.28D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.33D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002187041 0.000021647 0.001740786 2 6 0.002187129 -0.000021718 0.001740905 3 6 0.006685134 -0.000848747 0.004301634 4 6 0.000078557 -0.000156131 0.000024904 5 6 0.000078397 0.000156108 0.000024752 6 6 0.006684925 0.000848504 0.004301469 7 1 0.000116684 -0.000051861 -0.000334269 8 1 0.000116690 0.000051854 -0.000334258 9 1 0.001031138 -0.000091822 0.000677602 10 1 -0.000132513 0.000016437 -0.000101429 11 1 -0.000132541 -0.000016439 -0.000101453 12 1 0.001031110 0.000091785 0.000677585 13 1 -0.000261759 -0.000003462 0.000391496 14 1 -0.000261769 0.000003477 0.000391475 15 6 -0.002921000 0.000033317 -0.002062704 16 6 -0.005925624 0.000125751 -0.005343806 17 6 -0.005925731 -0.000125625 -0.005343902 18 6 -0.002921018 -0.000033208 -0.002062659 19 1 -0.000286493 0.000006530 -0.000212211 20 1 -0.000286525 -0.000006524 -0.000212245 21 8 -0.000363844 0.000091732 0.000378980 22 8 -0.000363891 -0.000091644 0.000378746 23 8 -0.000414099 0.000000038 0.001078601 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685134 RMS 0.002093611 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18328 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059308 0.761071 1.471120 2 6 0 1.059296 -0.761101 1.471111 3 6 0 1.636317 -1.400958 0.263527 4 6 0 2.361424 -0.722794 -0.647008 5 6 0 2.361442 0.722765 -0.646996 6 6 0 1.636349 1.400933 0.263548 7 1 0 0.014645 1.139949 1.645871 8 1 0 0.014630 -1.139965 1.645870 9 1 0 1.507517 -2.493316 0.199442 10 1 0 2.894535 -1.234025 -1.462274 11 1 0 2.894568 1.233998 -1.462251 12 1 0 1.507576 2.493294 0.199480 13 1 0 1.667930 -1.121448 2.349009 14 1 0 1.667937 1.121399 2.349028 15 6 0 -1.416477 -1.137573 -0.264541 16 6 0 -0.396845 -0.677069 -1.255335 17 6 0 -0.396830 0.677069 -1.255335 18 6 0 -1.416455 1.137597 -0.264546 19 1 0 0.171264 -1.380645 -1.864417 20 1 0 0.171299 1.380633 -1.864415 21 8 0 -1.818503 2.223373 0.113244 22 8 0 -1.818542 -2.223339 0.113259 23 8 0 -2.018513 0.000019 0.312703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522173 0.000000 3 C 2.542753 1.483452 0.000000 4 C 2.895484 2.486651 1.347130 0.000000 5 C 2.486651 2.895483 2.421788 1.445559 0.000000 6 C 1.483452 2.542753 2.801891 2.421789 1.347130 7 H 1.124903 2.176196 3.316159 3.772861 3.307376 8 H 2.176196 1.124903 2.146826 3.307380 3.772867 9 H 3.522654 2.195133 1.101790 2.140183 3.433485 10 H 3.994154 3.492350 2.142281 1.100102 2.185840 11 H 3.492350 3.994153 3.391828 2.185840 1.100102 12 H 2.195133 3.522654 3.896907 3.433485 2.140183 13 H 2.164484 1.127381 2.104367 3.100964 3.585823 14 H 1.127381 2.164484 3.273011 3.585833 3.100970 15 C 3.570277 3.046912 3.109305 3.819798 4.228451 16 C 3.409132 3.092073 2.639073 2.824925 3.152421 17 C 3.092078 3.409127 3.280065 3.152403 2.824930 18 C 3.046918 3.570281 4.005314 4.228439 3.819798 19 H 4.062189 3.506877 2.583590 2.590686 3.271595 20 H 3.506880 4.062179 3.796270 3.271564 2.590681 21 O 3.501992 4.362639 5.009406 5.170075 4.505744 22 O 4.362626 3.501979 3.554566 4.505747 5.170085 23 O 3.375516 3.375518 3.914453 4.541735 4.541739 6 7 8 9 10 6 C 0.000000 7 H 2.146825 0.000000 8 H 3.316165 2.279914 0.000000 9 H 3.896907 4.185861 2.480408 0.000000 10 H 3.391828 4.856963 4.238308 2.504183 0.000000 11 H 2.142280 4.238305 4.856970 4.310221 2.468023 12 H 1.101790 2.480410 4.185870 4.986610 4.310220 13 H 3.273003 2.888195 1.796705 2.555072 4.005385 14 H 2.104368 1.796705 2.888187 4.208636 4.645276 15 C 4.005326 3.299225 2.386994 3.256234 4.475343 16 C 3.280088 3.447880 2.966576 3.006945 3.344579 17 C 2.639091 2.966575 3.447884 3.974199 3.811586 18 C 3.109316 2.386995 3.299240 4.684914 5.063969 19 H 3.796299 4.324355 3.522013 2.698726 2.756705 20 H 2.583605 3.522014 4.324356 4.588296 3.796600 21 O 3.554575 2.623583 4.125695 5.772087 6.053808 22 O 5.009412 4.125673 2.623569 3.338110 5.066966 23 O 3.914460 2.685239 2.685250 4.320004 5.367630 11 12 13 14 15 11 H 0.000000 12 H 2.504182 0.000000 13 H 4.645263 4.208628 0.000000 14 H 4.005391 2.555068 2.242847 0.000000 15 C 5.063987 4.684933 4.042829 4.631124 0.000000 16 C 3.811613 3.974230 4.177567 4.526504 1.494452 17 C 3.344590 3.006978 4.526499 4.177574 2.305272 18 C 4.475345 3.256254 4.631132 4.042834 2.275169 19 H 3.796641 4.588334 4.478856 5.123805 2.267071 20 H 2.756707 2.698762 5.123793 4.478865 3.379643 21 O 5.066961 3.338128 5.323691 4.285830 3.405921 22 O 6.053827 5.772099 4.285817 5.323671 1.217899 23 O 5.367638 4.320016 4.358221 4.358213 1.410593 16 17 18 19 20 16 C 0.000000 17 C 1.354138 0.000000 18 C 2.305272 1.494451 0.000000 19 H 1.090298 2.219888 3.379642 0.000000 20 H 2.219888 1.090298 2.267070 2.761278 0.000000 21 O 3.508088 2.507034 1.217899 4.567194 2.929276 22 O 2.507035 3.508089 3.405921 2.929277 4.567195 23 O 2.355207 2.355207 1.410593 3.382486 3.382486 21 22 23 21 O 0.000000 22 O 4.446712 0.000000 23 O 2.241225 2.241225 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1730887 0.8309933 0.6529244 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0742605259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.769587738524E-01 A.U. after 12 cycles Convg = 0.3339D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.76D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.44D-06 Max=4.14D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.30D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002218140 0.000019956 0.001691016 2 6 0.002218212 -0.000020019 0.001691113 3 6 0.006061360 -0.000672031 0.003880107 4 6 0.000129964 -0.000124797 0.000078184 5 6 0.000129832 0.000124780 0.000078060 6 6 0.006061198 0.000671822 0.003879978 7 1 0.000134500 -0.000046519 -0.000282233 8 1 0.000134505 0.000046512 -0.000282222 9 1 0.000935421 -0.000061208 0.000610690 10 1 -0.000111631 0.000012392 -0.000081745 11 1 -0.000111655 -0.000012393 -0.000081766 12 1 0.000935398 0.000061176 0.000610676 13 1 -0.000204680 -0.000004623 0.000346924 14 1 -0.000204690 0.000004635 0.000346908 15 6 -0.002676089 0.000018803 -0.001862928 16 6 -0.005428367 0.000095734 -0.004801324 17 6 -0.005428477 -0.000095623 -0.004801430 18 6 -0.002676119 -0.000018706 -0.001862919 19 1 -0.000302133 0.000008141 -0.000236140 20 1 -0.000302163 -0.000008134 -0.000236173 21 8 -0.000495930 0.000047110 0.000277519 22 8 -0.000495991 -0.000047041 0.000277305 23 8 -0.000520604 0.000000032 0.000760402 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061360 RMS 0.001908462 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44859 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064889 0.761046 1.475235 2 6 0 1.064878 -0.761077 1.475226 3 6 0 1.650742 -1.402413 0.272800 4 6 0 2.361873 -0.723054 -0.646823 5 6 0 2.361891 0.723026 -0.646811 6 6 0 1.650774 1.402387 0.272821 7 1 0 0.017767 1.138937 1.638342 8 1 0 0.017752 -1.138954 1.638341 9 1 0 1.533729 -2.496563 0.216581 10 1 0 2.891577 -1.233750 -1.464662 11 1 0 2.891610 1.233722 -1.464640 12 1 0 1.533787 2.496541 0.216619 13 1 0 1.663303 -1.121938 2.359703 14 1 0 1.663309 1.121889 2.359722 15 6 0 -1.422854 -1.137500 -0.268980 16 6 0 -0.409863 -0.676748 -1.266779 17 6 0 -0.409847 0.676749 -1.266780 18 6 0 -1.422832 1.137525 -0.268985 19 1 0 0.162490 -1.380587 -1.871586 20 1 0 0.162523 1.380575 -1.871585 21 8 0 -1.819564 2.223479 0.113697 22 8 0 -1.819603 -2.223445 0.113711 23 8 0 -2.019617 0.000019 0.313908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522123 0.000000 3 C 2.543547 1.483367 0.000000 4 C 2.896178 2.487314 1.346456 0.000000 5 C 2.487315 2.896177 2.422583 1.446080 0.000000 6 C 1.483367 2.543546 2.804801 2.422583 1.346456 7 H 1.125109 2.175569 3.315083 3.766142 3.299973 8 H 2.175569 1.125109 2.144940 3.299977 3.766148 9 H 3.523640 2.194521 1.101825 2.139305 3.434684 10 H 3.994871 3.493307 2.141704 1.100117 2.185960 11 H 3.493307 3.994870 3.392295 2.185960 1.100117 12 H 2.194521 3.523640 3.901113 3.434684 2.139304 13 H 2.164720 1.127223 2.105704 3.112283 3.595976 14 H 1.127223 2.164720 3.275287 3.595987 3.112290 15 C 3.582685 3.061497 3.132203 3.826055 4.234219 16 C 3.429400 3.114573 2.672636 2.840600 3.166440 17 C 3.114578 3.429396 3.307454 3.166423 2.840605 18 C 3.061502 3.582690 4.023888 4.234207 3.826054 19 H 4.074571 3.521258 2.610319 2.601862 3.280645 20 H 3.521262 4.074563 3.815521 3.280616 2.601857 21 O 3.508927 4.368220 5.021497 5.171544 4.507139 22 O 4.368207 3.508914 3.569691 4.507142 5.171555 23 O 3.382605 3.382608 3.929381 4.543489 4.543493 6 7 8 9 10 6 C 0.000000 7 H 2.144939 0.000000 8 H 3.315089 2.277891 0.000000 9 H 3.901113 4.187650 2.482477 0.000000 10 H 3.392294 4.849440 4.230424 2.503004 0.000000 11 H 2.141704 4.230421 4.849448 4.311076 2.467472 12 H 1.101825 2.482479 4.187658 4.993105 4.311076 13 H 3.275279 2.887855 1.796800 2.549383 4.018325 14 H 2.105705 1.796800 2.887847 4.207498 4.656564 15 C 4.023899 3.300823 2.390235 3.290016 4.478084 16 C 3.307476 3.452435 2.972577 3.047890 3.353940 17 C 2.672654 2.972576 3.452441 4.005966 3.819499 18 C 3.132213 2.390235 3.300838 4.709949 5.066233 19 H 3.815550 4.323025 3.521211 2.736082 2.763163 20 H 2.610334 3.521212 4.323027 4.612249 3.801054 21 O 3.569700 2.622319 4.123860 5.790851 6.052975 22 O 5.021503 4.123838 2.622307 3.366008 5.066160 23 O 3.929388 2.683690 2.683702 4.343807 5.367059 11 12 13 14 15 11 H 0.000000 12 H 2.503004 0.000000 13 H 4.656552 4.207491 0.000000 14 H 4.018330 2.549379 2.243827 0.000000 15 C 5.066251 4.709967 4.053959 4.641047 0.000000 16 C 3.819524 4.005997 4.200903 4.548038 1.494673 17 C 3.353951 3.047922 4.548033 4.200910 2.305057 18 C 4.478086 3.290036 4.641056 4.053963 2.275025 19 H 3.801094 4.612286 4.497016 5.139924 2.267323 20 H 2.763165 2.736118 5.139914 4.497025 3.379714 21 O 5.066155 3.366025 5.326042 4.288186 3.405877 22 O 6.052993 5.790862 4.288173 5.326021 1.217842 23 O 5.367066 4.343819 4.359812 4.359804 1.410615 16 17 18 19 20 16 C 0.000000 17 C 1.353498 0.000000 18 C 2.305057 1.494673 0.000000 19 H 1.090306 2.219458 3.379714 0.000000 20 H 2.219458 1.090306 2.267323 2.761162 0.000000 21 O 3.507747 2.507068 1.217842 4.567185 2.929250 22 O 2.507069 3.507748 3.405878 2.929250 4.567186 23 O 2.355397 2.355397 1.410615 3.382905 3.382905 21 22 23 21 O 0.000000 22 O 4.446924 0.000000 23 O 2.241401 2.241401 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695424 0.8259036 0.6506446 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5405112395 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.782005759674E-01 A.U. after 12 cycles Convg = 0.3093D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.02D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.44D-07 Max=1.56D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002234116 0.000018829 0.001637289 2 6 0.002234178 -0.000018886 0.001637368 3 6 0.005507311 -0.000532058 0.003503034 4 6 0.000183119 -0.000102241 0.000135329 5 6 0.000183014 0.000102229 0.000135231 6 6 0.005507183 0.000531878 0.003502930 7 1 0.000147934 -0.000041780 -0.000236016 8 1 0.000147938 0.000041773 -0.000236006 9 1 0.000845241 -0.000037410 0.000547757 10 1 -0.000094931 0.000009854 -0.000065799 11 1 -0.000094951 -0.000009855 -0.000065815 12 1 0.000845223 0.000037383 0.000547745 13 1 -0.000154419 -0.000005311 0.000308554 14 1 -0.000154428 0.000005321 0.000308541 15 6 -0.002452836 0.000009536 -0.001680362 16 6 -0.004992479 0.000073204 -0.004334061 17 6 -0.004992589 -0.000073103 -0.004334172 18 6 -0.002452875 -0.000009454 -0.001680373 19 1 -0.000312740 0.000008289 -0.000252930 20 1 -0.000312769 -0.000008283 -0.000252962 21 8 -0.000602609 0.000013096 0.000185951 22 8 -0.000602680 -0.000013040 0.000185759 23 8 -0.000614953 0.000000029 0.000503006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507311 RMS 0.001746857 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 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.71391 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071004 0.761023 1.479581 2 6 0 1.070993 -0.761054 1.479573 3 6 0 1.665049 -1.403668 0.281960 4 6 0 2.362516 -0.723272 -0.646473 5 6 0 2.362534 0.723243 -0.646462 6 6 0 1.665080 1.403642 0.281981 7 1 0 0.021632 1.137953 1.631503 8 1 0 0.021617 -1.137970 1.631502 9 1 0 1.559547 -2.499380 0.233353 10 1 0 2.888848 -1.233512 -1.466786 11 1 0 2.888880 1.233484 -1.466765 12 1 0 1.559605 2.499357 0.233390 13 1 0 1.659695 -1.122455 2.370126 14 1 0 1.659701 1.122406 2.370145 15 6 0 -1.429242 -1.137445 -0.273350 16 6 0 -0.422951 -0.676472 -1.278093 17 6 0 -0.422937 0.676473 -1.278094 18 6 0 -1.429221 1.137469 -0.273355 19 1 0 0.152553 -1.380427 -1.879794 20 1 0 0.152586 1.380414 -1.879794 21 8 0 -1.820912 2.223532 0.114015 22 8 0 -1.820951 -2.223498 0.114028 23 8 0 -2.020993 0.000019 0.314755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522077 0.000000 3 C 2.544224 1.483284 0.000000 4 C 2.896764 2.487877 1.345878 0.000000 5 C 2.487878 2.896763 2.423263 1.446515 0.000000 6 C 1.483284 2.544223 2.807309 2.423263 1.345878 7 H 1.125317 2.174964 3.313899 3.759398 3.292556 8 H 2.174964 1.125317 2.143065 3.292560 3.759404 9 H 3.524484 2.193976 1.101853 2.138555 3.435719 10 H 3.995474 3.494116 2.141203 1.100129 2.186054 11 H 3.494116 3.995473 3.392694 2.186054 1.100129 12 H 2.193975 3.524485 3.904751 3.435719 2.138555 13 H 2.164975 1.127060 2.107023 3.123008 3.605605 14 H 1.127060 2.164975 3.277437 3.605615 3.123014 15 C 3.595578 3.076620 3.154978 3.832518 4.240158 16 C 3.450082 3.137475 2.705979 2.856565 3.180737 17 C 3.137480 3.450078 3.334732 3.180720 2.856570 18 C 3.076625 3.595583 4.042308 4.240146 3.832518 19 H 4.088369 3.537302 2.638440 2.614741 3.290980 20 H 3.537307 4.088362 3.835601 3.290952 2.614737 21 O 3.516658 4.374428 5.033558 5.173303 4.508925 22 O 4.374415 3.516646 3.585041 4.508929 5.173313 23 O 3.390633 3.390636 3.944403 4.545576 4.545580 6 7 8 9 10 6 C 0.000000 7 H 2.143064 0.000000 8 H 3.313905 2.275924 0.000000 9 H 3.904751 4.189296 2.484650 0.000000 10 H 3.392694 4.841918 4.222503 2.501987 0.000000 11 H 2.141203 4.222499 4.841926 4.311822 2.466996 12 H 1.101853 2.484652 4.189304 4.998738 4.311821 13 H 3.277429 2.887605 1.796971 2.543964 4.030515 14 H 2.107024 1.796971 2.887596 4.206334 4.667247 15 C 4.042319 3.303171 2.394464 3.323323 4.481007 16 C 3.334753 3.457678 2.979323 3.088327 3.363617 17 C 2.705997 2.979322 3.457684 4.037420 3.827737 18 C 3.154987 2.394464 3.303186 4.734571 5.068683 19 H 3.835628 4.323029 3.522091 2.774361 2.771186 20 H 2.638456 3.522093 4.323032 4.636565 3.806615 21 O 3.585049 2.622254 4.122787 5.809272 6.052431 22 O 5.033564 4.122765 2.622242 3.393835 5.065694 23 O 3.944409 2.683474 2.683486 4.367366 5.366752 11 12 13 14 15 11 H 0.000000 12 H 2.501987 0.000000 13 H 4.667235 4.206326 0.000000 14 H 4.030521 2.543960 2.244861 0.000000 15 C 5.068701 4.734588 4.065676 4.651512 0.000000 16 C 3.827762 4.037450 4.224431 4.569797 1.494866 17 C 3.363627 3.088359 4.569793 4.224438 2.304877 18 C 4.481009 3.323343 4.651521 4.065680 2.274914 19 H 3.806653 4.636601 4.516619 5.157290 2.267549 20 H 2.771189 2.774398 5.157281 4.516629 3.379712 21 O 5.065689 3.393851 5.329192 4.291534 3.405821 22 O 6.052449 5.809282 4.291522 5.329172 1.217789 23 O 5.366759 4.367378 4.362563 4.362555 1.410624 16 17 18 19 20 16 C 0.000000 17 C 1.352946 0.000000 18 C 2.304877 1.494866 0.000000 19 H 1.090322 2.219025 3.379712 0.000000 20 H 2.219024 1.090322 2.267549 2.760841 0.000000 21 O 3.507461 2.507128 1.217789 4.567095 2.929303 22 O 2.507128 3.507461 3.405821 2.929303 4.567095 23 O 2.355534 2.355534 1.410624 3.383191 3.383191 21 22 23 21 O 0.000000 22 O 4.447029 0.000000 23 O 2.241503 2.241503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1660841 0.8206851 0.6482819 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9981965162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.793381865167E-01 A.U. after 12 cycles Convg = 0.3159D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.61D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002233351 0.000017765 0.001580800 2 6 0.002233404 -0.000017818 0.001580864 3 6 0.005011933 -0.000419651 0.003164783 4 6 0.000238555 -0.000085372 0.000192203 5 6 0.000238472 0.000085362 0.000192124 6 6 0.005011830 0.000419495 0.003164700 7 1 0.000157363 -0.000037597 -0.000195274 8 1 0.000157366 0.000037591 -0.000195265 9 1 0.000761713 -0.000019344 0.000489586 10 1 -0.000080665 0.000008185 -0.000052350 11 1 -0.000080682 -0.000008185 -0.000052363 12 1 0.000761697 0.000019320 0.000489576 13 1 -0.000110848 -0.000005791 0.000275501 14 1 -0.000110857 0.000005799 0.000275490 15 6 -0.002253309 0.000004021 -0.001518075 16 6 -0.004609617 0.000056044 -0.003930527 17 6 -0.004609722 -0.000055952 -0.003930634 18 6 -0.002253351 -0.000003948 -0.001518097 19 1 -0.000319437 0.000007592 -0.000263719 20 1 -0.000319463 -0.000007586 -0.000263747 21 8 -0.000683903 -0.000011547 0.000105768 22 8 -0.000683978 0.000011592 0.000105599 23 8 -0.000689851 0.000000025 0.000303058 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011933 RMS 0.001605240 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.97922 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077628 0.761002 1.484144 2 6 0 1.077617 -0.761033 1.484136 3 6 0 1.679211 -1.404742 0.290981 4 6 0 2.363386 -0.723453 -0.645934 5 6 0 2.363403 0.723425 -0.645923 6 6 0 1.679242 1.404715 0.291001 7 1 0 0.026204 1.136995 1.625378 8 1 0 0.026190 -1.137012 1.625378 9 1 0 1.584833 -2.501789 0.249660 10 1 0 2.886361 -1.233300 -1.468647 11 1 0 2.886392 1.233272 -1.468626 12 1 0 1.584890 2.501765 0.249697 13 1 0 1.657112 -1.122992 2.380272 14 1 0 1.657118 1.122944 2.380290 15 6 0 -1.435637 -1.137401 -0.277648 16 6 0 -0.436118 -0.676234 -1.289290 17 6 0 -0.436103 0.676235 -1.289291 18 6 0 -1.435616 1.137425 -0.277653 19 1 0 0.141505 -1.380203 -1.888976 20 1 0 0.141537 1.380190 -1.888976 21 8 0 -1.822530 2.223539 0.114193 22 8 0 -1.822569 -2.223505 0.114206 23 8 0 -2.022629 0.000019 0.315288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522036 0.000000 3 C 2.544796 1.483204 0.000000 4 C 2.897242 2.488335 1.345385 0.000000 5 C 2.488335 2.897242 2.423840 1.446878 0.000000 6 C 1.483204 2.544796 2.809457 2.423840 1.345384 7 H 1.125526 2.174380 3.312624 3.752672 3.285171 8 H 2.174380 1.125526 2.141208 3.285175 3.752678 9 H 3.525197 2.193497 1.101874 2.137922 3.436603 10 H 3.995964 3.494784 2.140770 1.100138 2.186123 11 H 3.494784 3.995963 3.393026 2.186123 1.100138 12 H 2.193497 3.525197 3.907864 3.436603 2.137922 13 H 2.165245 1.126894 2.108319 3.133110 3.614686 14 H 1.126894 2.165245 3.279466 3.614696 3.133116 15 C 3.608926 3.092245 3.177592 3.839214 4.246293 16 C 3.471168 3.160771 2.739087 2.872866 3.195353 17 C 3.160777 3.471165 3.361887 3.195337 2.872871 18 C 3.092250 3.608931 4.060555 4.246282 3.839214 19 H 4.103537 3.554934 2.667837 2.629302 3.302614 20 H 3.554940 4.103531 3.856489 3.302587 2.629299 21 O 3.525151 4.381240 5.045579 5.175369 4.511114 22 O 4.381227 3.525139 3.600567 4.511118 5.175379 23 O 3.399545 3.399548 3.959490 4.548020 4.548023 6 7 8 9 10 6 C 0.000000 7 H 2.141208 0.000000 8 H 3.312630 2.274007 0.000000 9 H 3.907864 4.190784 2.486882 0.000000 10 H 3.393026 4.834438 4.214598 2.501123 0.000000 11 H 2.140769 4.214595 4.834446 4.312452 2.466572 12 H 1.101874 2.486885 4.190793 5.003554 4.312452 13 H 3.279459 2.887433 1.797212 2.538861 4.041955 14 H 2.108320 1.797212 2.887425 4.205175 4.677311 15 C 4.060565 3.306261 2.399676 3.356017 4.484122 16 C 3.361907 3.463644 2.986860 3.128140 3.373627 17 C 2.739105 2.986859 3.463651 4.068463 3.836309 18 C 3.177601 2.399676 3.306277 4.758681 5.071320 19 H 3.856514 4.324380 3.524645 2.813346 2.780736 20 H 2.667854 3.524647 4.324384 4.661183 3.813275 21 O 3.600575 2.623371 4.122469 5.827280 6.052171 22 O 5.045584 4.122446 2.623359 3.421429 5.065565 23 O 3.959496 2.684542 2.684555 4.390573 5.366720 11 12 13 14 15 11 H 0.000000 12 H 2.501123 0.000000 13 H 4.677300 4.205168 0.000000 14 H 4.041960 2.538857 2.245936 0.000000 15 C 5.071337 4.758698 4.077971 4.662502 0.000000 16 C 3.836333 4.068492 4.248164 4.591786 1.495037 17 C 3.373638 3.128172 4.591783 4.248171 2.304727 18 C 4.484123 3.356036 4.662512 4.077974 2.274826 19 H 3.813313 4.661218 4.537588 5.175854 2.267754 20 H 2.780740 2.813383 5.175846 4.537599 3.379663 21 O 5.065559 3.421445 5.333132 4.295865 3.405751 22 O 6.052188 5.827290 4.295854 5.333112 1.217739 23 O 5.366726 4.390584 4.366441 4.366433 1.410622 16 17 18 19 20 16 C 0.000000 17 C 1.352469 0.000000 18 C 2.304727 1.495036 0.000000 19 H 1.090341 2.218601 3.379663 0.000000 20 H 2.218601 1.090341 2.267754 2.760393 0.000000 21 O 3.507219 2.507209 1.217739 4.566954 2.929417 22 O 2.507209 3.507219 3.405751 2.929417 4.566954 23 O 2.355633 2.355633 1.410622 3.383381 3.383381 21 22 23 21 O 0.000000 22 O 4.447044 0.000000 23 O 2.241544 2.241544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627138 0.8153504 0.6458374 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4479372817 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803839733090E-01 A.U. after 12 cycles Convg = 0.3054D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.55D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002214971 0.000016550 0.001521535 2 6 0.002215015 -0.000016600 0.001521589 3 6 0.004565896 -0.000328508 0.002860306 4 6 0.000296461 -0.000072194 0.000246470 5 6 0.000296394 0.000072186 0.000246406 6 6 0.004565813 0.000328371 0.002860238 7 1 0.000163219 -0.000033852 -0.000159519 8 1 0.000163222 0.000033846 -0.000159511 9 1 0.000684985 -0.000005979 0.000436330 10 1 -0.000067699 0.000007003 -0.000040602 11 1 -0.000067712 -0.000007003 -0.000040613 12 1 0.000684971 0.000005958 0.000436321 13 1 -0.000073565 -0.000006158 0.000246865 14 1 -0.000073573 0.000006164 0.000246856 15 6 -0.002076149 0.000001019 -0.001375379 16 6 -0.004272415 0.000042798 -0.003580839 17 6 -0.004272512 -0.000042714 -0.003580936 18 6 -0.002076191 -0.000000957 -0.001375405 19 1 -0.000323000 0.000006514 -0.000269408 20 1 -0.000323024 -0.000006507 -0.000269434 21 8 -0.000741552 -0.000028339 0.000037316 22 8 -0.000741627 0.000028378 0.000037169 23 8 -0.000741929 0.000000023 0.000154247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565896 RMS 0.001480246 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.24454 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084723 0.760985 1.488901 2 6 0 1.084713 -0.761015 1.488893 3 6 0 1.693198 -1.405652 0.299838 4 6 0 2.364518 -0.723605 -0.645183 5 6 0 2.364535 0.723577 -0.645172 6 6 0 1.693229 1.405625 0.299859 7 1 0 0.031435 1.136062 1.619984 8 1 0 0.031421 -1.136079 1.619984 9 1 0 1.609476 -2.503817 0.265424 10 1 0 2.884149 -1.233108 -1.470233 11 1 0 2.884180 1.233080 -1.470212 12 1 0 1.609533 2.503792 0.265461 13 1 0 1.655542 -1.123545 2.390136 14 1 0 1.655548 1.123497 2.390154 15 6 0 -1.442039 -1.137364 -0.281872 16 6 0 -0.449373 -0.676027 -1.300386 17 6 0 -0.449359 0.676029 -1.300388 18 6 0 -1.442018 1.137389 -0.281877 19 1 0 0.129395 -1.379947 -1.899060 20 1 0 0.129426 1.379935 -1.899062 21 8 0 -1.824395 2.223510 0.114233 22 8 0 -1.824434 -2.223476 0.114247 23 8 0 -2.024498 0.000019 0.315560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522000 0.000000 3 C 2.545275 1.483126 0.000000 4 C 2.897619 2.488691 1.344962 0.000000 5 C 2.488691 2.897618 2.424325 1.447182 0.000000 6 C 1.483126 2.545275 2.811277 2.424326 1.344962 7 H 1.125736 2.173817 3.311276 3.746013 3.277869 8 H 2.173816 1.125736 2.139382 3.277873 3.746020 9 H 3.525789 2.193083 1.101889 2.137392 3.437349 10 H 3.996350 3.495321 2.140395 1.100144 2.186170 11 H 3.495321 3.996349 3.393291 2.186170 1.100144 12 H 2.193082 3.525790 3.910491 3.437349 2.137392 13 H 2.165528 1.126726 2.109585 3.142572 3.623206 14 H 1.126726 2.165528 3.281376 3.623216 3.142578 15 C 3.622692 3.108332 3.200012 3.846176 4.252657 16 C 3.492646 3.184450 2.771945 2.889556 3.210338 17 C 3.184456 3.492644 3.388903 3.210322 2.889561 18 C 3.108337 3.622697 4.078606 4.252647 3.846175 19 H 4.120015 3.574065 2.698388 2.645518 3.315554 20 H 3.574071 4.120010 3.878149 3.315529 2.645517 21 O 3.534354 4.388620 5.057541 5.177759 4.513715 22 O 4.388607 3.534343 3.616215 4.513719 5.177769 23 O 3.409260 3.409263 3.974597 4.550837 4.550840 6 7 8 9 10 6 C 0.000000 7 H 2.139381 0.000000 8 H 3.311283 2.272140 0.000000 9 H 3.910490 4.192107 2.489136 0.000000 10 H 3.393291 4.827047 4.206770 2.500399 0.000000 11 H 2.140395 4.206766 4.827055 4.312969 2.466188 12 H 1.101889 2.489139 4.192115 5.007609 4.312969 13 H 3.281369 2.887331 1.797515 2.534102 4.052644 14 H 2.109585 1.797515 2.887323 4.204046 4.686751 15 C 4.078616 3.310083 2.405856 3.387989 4.487458 16 C 3.388923 3.470361 2.995225 3.167244 3.384015 17 C 2.771963 2.995223 3.470368 4.099022 3.845247 18 C 3.200021 2.405856 3.310099 4.782210 5.074167 19 H 3.878174 4.327074 3.528844 2.852843 2.791796 20 H 2.698405 3.528847 4.327079 4.686051 3.821045 21 O 3.616223 2.625630 4.122884 5.844822 6.052200 22 O 5.057546 4.122862 2.625619 3.448649 5.065783 23 O 3.974602 2.686815 2.686827 4.413329 5.366980 11 12 13 14 15 11 H 0.000000 12 H 2.500399 0.000000 13 H 4.686739 4.204038 0.000000 14 H 4.052650 2.534098 2.247042 0.000000 15 C 5.074183 4.782226 4.090823 4.673999 0.000000 16 C 3.845271 4.099051 4.272106 4.614007 1.495189 17 C 3.384025 3.167275 4.614005 4.272114 2.304600 18 C 4.487459 3.388008 4.674009 4.090826 2.274753 19 H 3.821081 4.686084 4.559833 5.195549 2.267939 20 H 2.791801 2.852881 5.195543 4.559844 3.379586 21 O 5.065777 3.448664 5.337834 4.301144 3.405667 22 O 6.052217 5.844831 4.301134 5.337813 1.217692 23 O 5.366986 4.413340 4.371379 4.371370 1.410611 16 17 18 19 20 16 C 0.000000 17 C 1.352056 0.000000 18 C 2.304600 1.495189 0.000000 19 H 1.090360 2.218198 3.379586 0.000000 20 H 2.218197 1.090360 2.267939 2.759882 0.000000 21 O 3.507014 2.507304 1.217692 4.566787 2.929572 22 O 2.507305 3.507014 3.405667 2.929572 4.566787 23 O 2.355704 2.355704 1.410611 3.383505 3.383505 21 22 23 21 O 0.000000 22 O 4.446986 0.000000 23 O 2.241536 2.241536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594311 0.8099131 0.6433140 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8904870170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.813482913594E-01 A.U. after 12 cycles Convg = 0.3237D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.13D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.76D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002179067 0.000015153 0.001459068 2 6 0.002179107 -0.000015200 0.001459114 3 6 0.004161478 -0.000254364 0.002585197 4 6 0.000356746 -0.000061427 0.000296974 5 6 0.000356696 0.000061421 0.000296925 6 6 0.004161407 0.000254244 0.002585140 7 1 0.000165951 -0.000030435 -0.000128252 8 1 0.000165953 0.000030429 -0.000128245 9 1 0.000614729 0.000003564 0.000387813 10 1 -0.000055320 0.000006094 -0.000030055 11 1 -0.000055329 -0.000006093 -0.000030062 12 1 0.000614718 -0.000003581 0.000387805 13 1 -0.000042051 -0.000006410 0.000221832 14 1 -0.000042058 0.000006415 0.000221824 15 6 -0.001918518 -0.000000348 -0.001249975 16 6 -0.003974405 0.000032443 -0.003276525 17 6 -0.003974494 -0.000032366 -0.003276613 18 6 -0.001918556 0.000000404 -0.001250002 19 1 -0.000324003 0.000005368 -0.000270821 20 1 -0.000324025 -0.000005362 -0.000270844 21 8 -0.000778211 -0.000038851 -0.000019670 22 8 -0.000778283 0.000038883 -0.000019796 23 8 -0.000770599 0.000000020 0.000049167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161478 RMS 0.001368919 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.50986 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092244 0.760969 1.493830 2 6 0 1.092234 -0.761000 1.493823 3 6 0 1.706981 -1.406413 0.308511 4 6 0 2.365952 -0.723732 -0.644200 5 6 0 2.365969 0.723704 -0.644189 6 6 0 1.707012 1.406386 0.308531 7 1 0 0.037267 1.135155 1.615324 8 1 0 0.037253 -1.135172 1.615324 9 1 0 1.633383 -2.505496 0.280585 10 1 0 2.882266 -1.232932 -1.471522 11 1 0 2.882297 1.232904 -1.471501 12 1 0 1.633439 2.505470 0.280621 13 1 0 1.654953 -1.124107 2.399712 14 1 0 1.654958 1.124059 2.399730 15 6 0 -1.448450 -1.137333 -0.286027 16 6 0 -0.462731 -0.675848 -1.311399 17 6 0 -0.462717 0.675850 -1.311401 18 6 0 -1.448429 1.137358 -0.286032 19 1 0 0.116274 -1.379686 -1.909973 20 1 0 0.116304 1.379674 -1.909975 21 8 0 -1.826481 2.223453 0.114141 22 8 0 -1.826520 -2.223419 0.114154 23 8 0 -2.026563 0.000019 0.315628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521970 0.000000 3 C 2.545669 1.483049 0.000000 4 C 2.897903 2.488953 1.344602 0.000000 5 C 2.488954 2.897903 2.424727 1.447436 0.000000 6 C 1.483049 2.545669 2.812799 2.424727 1.344602 7 H 1.125945 2.173274 3.309875 3.739476 3.270710 8 H 2.173274 1.125945 2.137598 3.270714 3.739484 9 H 3.526271 2.192727 1.101898 2.136953 3.437967 10 H 3.996640 3.495740 2.140072 1.100148 2.186199 11 H 3.495740 3.996639 3.393495 2.186199 1.100148 12 H 2.192727 3.526271 3.912674 3.437967 2.136952 13 H 2.165820 1.126559 2.110812 3.151384 3.631155 14 H 1.126559 2.165820 3.283168 3.631164 3.151390 15 C 3.636835 3.124830 3.222208 3.853443 4.259288 16 C 3.514499 3.208494 2.804547 2.906699 3.225749 17 C 3.208500 3.514497 3.415775 3.225734 2.906704 18 C 3.124836 3.636841 4.096445 4.259277 3.853442 19 H 4.137728 3.594592 2.729969 2.663364 3.329802 20 H 3.594600 4.137725 3.900540 3.329778 2.663363 21 O 3.544201 4.396519 5.069424 5.180490 4.516741 22 O 4.396506 3.544190 3.631928 4.516745 5.180500 23 O 3.419673 3.419676 3.989668 4.554039 4.554043 6 7 8 9 10 6 C 0.000000 7 H 2.137597 0.000000 8 H 3.309882 2.270327 0.000000 9 H 3.912674 4.193262 2.491374 0.000000 10 H 3.393495 4.819799 4.199080 2.499801 0.000000 11 H 2.140072 4.199076 4.819808 4.313377 2.465835 12 H 1.101898 2.491378 4.193271 5.010966 4.313377 13 H 3.283161 2.887289 1.797871 2.529704 4.062584 14 H 2.110813 1.797871 2.887281 4.202965 4.695559 15 C 4.096455 3.314617 2.412976 3.419154 4.491062 16 C 3.415794 3.477849 3.004442 3.205576 3.394847 17 C 2.804565 3.004441 3.477857 4.129045 3.854607 18 C 3.222217 2.412976 3.314634 4.805101 5.077261 19 H 3.900564 4.331095 3.534650 2.892682 2.804369 20 H 2.729988 3.534653 4.331101 4.711117 3.829947 21 O 3.631936 2.628973 4.124005 5.861853 6.052538 22 O 5.069429 4.123982 2.628962 3.475370 5.066370 23 O 3.989673 2.690192 2.690205 4.435542 5.367557 11 12 13 14 15 11 H 0.000000 12 H 2.499801 0.000000 13 H 4.695548 4.202957 0.000000 14 H 4.062590 2.529699 2.248167 0.000000 15 C 5.077277 4.805117 4.104203 4.685971 0.000000 16 C 3.854630 4.129073 4.296262 4.636459 1.495326 17 C 3.394858 3.205608 4.636457 4.296270 2.304494 18 C 4.491063 3.419173 4.685982 4.104206 2.274690 19 H 3.829982 4.711150 4.583256 5.216304 2.268105 20 H 2.804374 2.892720 5.216298 4.583269 3.379495 21 O 5.066363 3.475385 5.343255 4.307319 3.405572 22 O 6.052556 5.861862 4.307310 5.343235 1.217648 23 O 5.367563 4.435552 4.377285 4.377275 1.410593 16 17 18 19 20 16 C 0.000000 17 C 1.351697 0.000000 18 C 2.304494 1.495326 0.000000 19 H 1.090379 2.217824 3.379495 0.000000 20 H 2.217824 1.090379 2.268105 2.759359 0.000000 21 O 3.506840 2.507409 1.217648 4.566612 2.929749 22 O 2.507409 3.506840 3.405572 2.929749 4.566612 23 O 2.355756 2.355756 1.410593 3.383584 3.383584 21 22 23 21 O 0.000000 22 O 4.446873 0.000000 23 O 2.241493 2.241492 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562350 0.8043878 0.6407151 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3266762955 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.822397376111E-01 A.U. after 12 cycles Convg = 0.2828D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=4.79D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126586 0.000013617 0.001393027 2 6 0.002126621 -0.000013663 0.001393067 3 6 0.003792488 -0.000194257 0.002335747 4 6 0.000419079 -0.000052265 0.000343223 5 6 0.000419042 0.000052259 0.000343185 6 6 0.003792426 0.000194152 0.002335699 7 1 0.000165996 -0.000027255 -0.000101018 8 1 0.000165998 0.000027250 -0.000101012 9 1 0.000550439 0.000010023 0.000343732 10 1 -0.000043098 0.000005345 -0.000020401 11 1 -0.000043105 -0.000005345 -0.000020407 12 1 0.000550428 -0.000010038 0.000343726 13 1 -0.000015754 -0.000006533 0.000199719 14 1 -0.000015761 0.000006537 0.000199713 15 6 -0.001777312 -0.000000702 -0.001139191 16 6 -0.003709979 0.000024263 -0.003010400 17 6 -0.003710056 -0.000024191 -0.003010478 18 6 -0.001777346 0.000000752 -0.001139217 19 1 -0.000322897 0.000004351 -0.000268729 20 1 -0.000322916 -0.000004345 -0.000268748 21 8 -0.000796868 -0.000044563 -0.000065762 22 8 -0.000796933 0.000044592 -0.000065869 23 8 -0.000777079 0.000000018 -0.000019604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792488 RMS 0.001268822 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.77518 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100137 0.760957 1.498902 2 6 0 1.100127 -0.760988 1.498895 3 6 0 1.720533 -1.407040 0.316978 4 6 0 2.367732 -0.723838 -0.642968 5 6 0 2.367749 0.723809 -0.642957 6 6 0 1.720564 1.407012 0.316998 7 1 0 0.043635 1.134277 1.611393 8 1 0 0.043621 -1.134295 1.611394 9 1 0 1.656476 -2.506860 0.295095 10 1 0 2.880778 -1.232769 -1.472486 11 1 0 2.880808 1.232742 -1.472466 12 1 0 1.656532 2.506834 0.295131 13 1 0 1.655300 -1.124672 2.408994 14 1 0 1.655306 1.124625 2.409011 15 6 0 -1.454872 -1.137303 -0.290114 16 6 0 -0.476212 -0.675691 -1.322350 17 6 0 -0.476198 0.675693 -1.322352 18 6 0 -1.454851 1.137329 -0.290119 19 1 0 0.102192 -1.379438 -1.921641 20 1 0 0.102221 1.379427 -1.921644 21 8 0 -1.828762 2.223377 0.113925 22 8 0 -1.828801 -2.223343 0.113937 23 8 0 -2.028780 0.000019 0.315551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521944 0.000000 3 C 2.545986 1.482975 0.000000 4 C 2.898106 2.489132 1.344295 0.000000 5 C 2.489133 2.898106 2.425053 1.447647 0.000000 6 C 1.482975 2.545986 2.814052 2.425053 1.344295 7 H 1.126152 2.172754 3.308443 3.733117 3.263753 8 H 2.172754 1.126152 2.135869 3.263758 3.733125 9 H 3.526655 2.192425 1.101901 2.136590 3.438470 10 H 3.996846 3.496055 2.139794 1.100149 2.186211 11 H 3.496055 3.996845 3.393641 2.186211 1.100149 12 H 2.192425 3.526655 3.914458 3.438470 2.136590 13 H 2.166118 1.126394 2.111993 3.159541 3.638526 14 H 1.126394 2.166118 3.284841 3.638535 3.159547 15 C 3.651307 3.141685 3.244151 3.861058 4.266224 16 C 3.536707 3.232884 2.836892 2.924362 3.241649 17 C 3.232890 3.536706 3.442500 3.241634 2.924368 18 C 3.141690 3.651313 4.114054 4.266214 3.861057 19 H 4.156597 3.616410 2.762463 2.682814 3.345360 20 H 3.616418 4.156594 3.923615 3.345336 2.682814 21 O 3.554614 4.404880 5.081206 5.183582 4.520207 22 O 4.404867 3.554604 3.647650 4.520212 5.183592 23 O 3.430666 3.430669 4.004643 4.557636 4.557639 6 7 8 9 10 6 C 0.000000 7 H 2.135868 0.000000 8 H 3.308450 2.268572 0.000000 9 H 3.914458 4.194256 2.493567 0.000000 10 H 3.393641 4.812754 4.191595 2.499313 0.000000 11 H 2.139794 4.191591 4.812763 4.313686 2.465511 12 H 1.101901 2.493571 4.194264 5.013694 4.313685 13 H 3.284834 2.887297 1.798268 2.525671 4.071776 14 H 2.111994 1.798268 2.887289 4.201943 4.703733 15 C 4.114064 3.319839 2.420996 3.449441 4.494995 16 C 3.442519 3.486126 3.014531 3.243095 3.406209 17 C 2.836910 3.014529 3.486134 4.158495 3.864461 18 C 3.244161 2.420996 3.319856 4.827312 5.080653 19 H 3.923638 4.336418 3.542013 2.932711 2.818473 20 H 2.762483 3.542016 4.336425 4.736335 3.840012 21 O 3.647657 2.633328 4.125796 5.878337 6.053215 22 O 5.081211 4.125773 2.633318 3.501479 5.067357 23 O 4.004648 2.694559 2.694573 4.457126 5.368482 11 12 13 14 15 11 H 0.000000 12 H 2.499312 0.000000 13 H 4.703722 4.201935 0.000000 14 H 4.071782 2.525666 2.249297 0.000000 15 C 5.080669 4.827327 4.118072 4.698383 0.000000 16 C 3.864484 4.158522 4.320631 4.659137 1.495451 17 C 3.406219 3.243126 4.659136 4.320639 2.304403 18 C 4.494996 3.449459 4.698394 4.118075 2.274632 19 H 3.840046 4.736366 4.607759 5.238037 2.268250 20 H 2.818479 2.932750 5.238033 4.607772 3.379402 21 O 5.067351 3.501493 5.349343 4.314325 3.405468 22 O 6.053232 5.878346 4.314316 5.349322 1.217605 23 O 5.368488 4.457136 4.384048 4.384039 1.410568 16 17 18 19 20 16 C 0.000000 17 C 1.351384 0.000000 18 C 2.304403 1.495451 0.000000 19 H 1.090395 2.217487 3.379402 0.000000 20 H 2.217487 1.090395 2.268250 2.758865 0.000000 21 O 3.506690 2.507518 1.217605 4.566442 2.929929 22 O 2.507518 3.506690 3.405468 2.929929 4.566442 23 O 2.355795 2.355795 1.410568 3.383633 3.383633 21 22 23 21 O 0.000000 22 O 4.446721 0.000000 23 O 2.241424 2.241424 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531247 0.7987887 0.6380446 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7573750058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830654755860E-01 A.U. after 12 cycles Convg = 0.2665D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.73D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.68D-06 Max=5.26D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002059108 0.000012022 0.001323339 2 6 0.002059139 -0.000012066 0.001323373 3 6 0.003454173 -0.000145968 0.002108966 4 6 0.000482910 -0.000044210 0.000385017 5 6 0.000482883 0.000044203 0.000384988 6 6 0.003454118 0.000145874 0.002108925 7 1 0.000163769 -0.000024279 -0.000077427 8 1 0.000163771 0.000024274 -0.000077422 9 1 0.000491599 0.000014008 0.000303762 10 1 -0.000030813 0.000004696 -0.000011467 11 1 -0.000030818 -0.000004696 -0.000011472 12 1 0.000491590 -0.000014022 0.000303756 13 1 0.000005863 -0.000006514 0.000179986 14 1 0.000005857 0.000006517 0.000179981 15 6 -0.001649757 -0.000000457 -0.001040593 16 6 -0.003474364 0.000017733 -0.002776436 17 6 -0.003474434 -0.000017666 -0.002776505 18 6 -0.001649787 0.000000499 -0.001040612 19 1 -0.000320058 0.000003569 -0.000263849 20 1 -0.000320075 -0.000003563 -0.000263866 21 8 -0.000800483 -0.000046776 -0.000101694 22 8 -0.000800541 0.000046803 -0.000101782 23 8 -0.000763651 0.000000017 -0.000058968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474434 RMS 0.001178059 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.04050 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108343 0.760946 1.504087 2 6 0 1.108333 -0.760977 1.504079 3 6 0 1.733829 -1.407548 0.325222 4 6 0 2.369903 -0.723925 -0.641470 5 6 0 2.369919 0.723896 -0.641459 6 6 0 1.733859 1.407519 0.325242 7 1 0 0.050470 1.133435 1.608178 8 1 0 0.050457 -1.133453 1.608179 9 1 0 1.678688 -2.507946 0.308916 10 1 0 2.879763 -1.232620 -1.473093 11 1 0 2.879794 1.232593 -1.473073 12 1 0 1.678743 2.507919 0.308952 13 1 0 1.656531 -1.125233 2.417972 14 1 0 1.656536 1.125185 2.417988 15 6 0 -1.461307 -1.137275 -0.294137 16 6 0 -0.489838 -0.675554 -1.333260 17 6 0 -0.489824 0.675556 -1.333263 18 6 0 -1.461286 1.137300 -0.294142 19 1 0 0.087191 -1.379219 -1.933993 20 1 0 0.087220 1.379208 -1.933997 21 8 0 -1.831209 2.223289 0.113596 22 8 0 -1.831249 -2.223255 0.113608 23 8 0 -2.031101 0.000019 0.315385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521924 0.000000 3 C 2.546236 1.482903 0.000000 4 C 2.898239 2.489239 1.344033 0.000000 5 C 2.489240 2.898238 2.425312 1.447821 0.000000 6 C 1.482903 2.546236 2.815067 2.425312 1.344033 7 H 1.126356 2.172258 3.307002 3.726992 3.257059 8 H 2.172258 1.126356 2.134209 3.257064 3.726999 9 H 3.526951 2.192172 1.101900 2.136293 3.438869 10 H 3.996978 3.496279 2.139556 1.100148 2.186209 11 H 3.496279 3.996978 3.393736 2.186209 1.100148 12 H 2.192172 3.526951 3.915888 3.438869 2.136292 13 H 2.166418 1.126234 2.113120 3.167038 3.645314 14 H 1.126234 2.166418 3.286393 3.645324 3.167044 15 C 3.666054 3.158833 3.265814 3.869065 4.273510 16 C 3.559249 3.257598 2.868984 2.942623 3.258107 17 C 3.257604 3.559248 3.469082 3.258092 2.942629 18 C 3.158838 3.666060 4.131419 4.273500 3.869065 19 H 4.176536 3.639409 2.795759 2.703849 3.362229 20 H 3.639417 4.176534 3.947328 3.362207 2.703850 21 O 3.565512 4.413638 5.092863 5.187054 4.524132 22 O 4.413625 3.565502 3.663323 4.524136 5.187064 23 O 3.442111 3.442115 4.019457 4.561634 4.561637 6 7 8 9 10 6 C 0.000000 7 H 2.134208 0.000000 8 H 3.307009 2.266887 0.000000 9 H 3.915888 4.195096 2.495687 0.000000 10 H 3.393736 4.805970 4.184381 2.498919 0.000000 11 H 2.139556 4.184377 4.805979 4.313905 2.465213 12 H 1.101900 2.495690 4.195104 5.015866 4.313904 13 H 3.286385 2.887347 1.798696 2.522003 4.080222 14 H 2.113121 1.798696 2.887339 4.200990 4.711268 15 C 4.131427 3.325717 2.429866 3.478790 4.499324 16 C 3.469099 3.495201 3.025500 3.279773 3.418199 17 C 2.869002 3.025499 3.495210 4.187348 3.874895 18 C 3.265824 2.429865 3.325734 4.848807 5.084403 19 H 3.947350 4.343012 3.550878 2.972798 2.834145 20 H 2.795779 3.550882 4.343020 4.761659 3.851283 21 O 3.663330 2.638613 4.128215 5.894244 6.054267 22 O 5.092868 4.128192 2.638603 3.526875 5.068788 23 O 4.019462 2.699793 2.699807 4.477998 5.369790 11 12 13 14 15 11 H 0.000000 12 H 2.498919 0.000000 13 H 4.711257 4.200982 0.000000 14 H 4.080227 2.521999 2.250417 0.000000 15 C 5.084419 4.848822 4.132383 4.711188 0.000000 16 C 3.874918 4.187375 4.345210 4.682035 1.495566 17 C 3.418210 3.279804 4.682034 4.345217 2.304326 18 C 4.499325 3.478808 4.711199 4.132386 2.274575 19 H 3.851316 4.761690 4.633242 5.260668 2.268372 20 H 2.834152 2.972837 5.260665 4.633256 3.379314 21 O 5.068781 3.526889 5.356032 4.322086 3.405358 22 O 6.054284 5.894252 4.322077 5.356011 1.217565 23 O 5.369796 4.478007 4.391548 4.391538 1.410539 16 17 18 19 20 16 C 0.000000 17 C 1.351110 0.000000 18 C 2.304326 1.495565 0.000000 19 H 1.090407 2.217189 3.379314 0.000000 20 H 2.217189 1.090407 2.268372 2.758427 0.000000 21 O 3.506559 2.507626 1.217565 4.566283 2.930099 22 O 2.507626 3.506559 3.405358 2.930099 4.566284 23 O 2.355828 2.355828 1.410539 3.383662 3.383662 21 22 23 21 O 0.000000 22 O 4.446543 0.000000 23 O 2.241339 2.241339 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1500992 0.7931299 0.6353069 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1834812861 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.838315688989E-01 A.U. after 12 cycles Convg = 0.2470D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001978650 0.000010434 0.001250292 2 6 0.001978679 -0.000010477 0.001250321 3 6 0.003143071 -0.000107704 0.001902547 4 6 0.000547468 -0.000036965 0.000422275 5 6 0.000547448 0.000036956 0.000422252 6 6 0.003143021 0.000107621 0.001902510 7 1 0.000159659 -0.000021473 -0.000057157 8 1 0.000159661 0.000021468 -0.000057152 9 1 0.000437770 0.000016032 0.000267608 10 1 -0.000018385 0.000004117 -0.000003166 11 1 -0.000018389 -0.000004116 -0.000003169 12 1 0.000437762 -0.000016044 0.000267602 13 1 0.000023294 -0.000006352 0.000162228 14 1 0.000023289 0.000006354 0.000162223 15 6 -0.001533615 0.000000126 -0.000952182 16 6 -0.003263612 0.000012476 -0.002569665 17 6 -0.003263671 -0.000012412 -0.002569721 18 6 -0.001533642 -0.000000086 -0.000952199 19 1 -0.000315818 0.000003072 -0.000256835 20 1 -0.000315833 -0.000003066 -0.000256848 21 8 -0.000791809 -0.000046567 -0.000128295 22 8 -0.000791859 0.000046592 -0.000128366 23 8 -0.000733141 0.000000014 -0.000075102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263671 RMS 0.001095237 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30582 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116800 0.760938 1.509348 2 6 0 1.116790 -0.760969 1.509341 3 6 0 1.746844 -1.407951 0.333227 4 6 0 2.372510 -0.723995 -0.639691 5 6 0 2.372527 0.723967 -0.639681 6 6 0 1.746874 1.407923 0.333247 7 1 0 0.057701 1.132631 1.605656 8 1 0 0.057688 -1.132650 1.605657 9 1 0 1.699960 -2.508790 0.322021 10 1 0 2.879308 -1.232483 -1.473308 11 1 0 2.879338 1.232455 -1.473288 12 1 0 1.700015 2.508763 0.322057 13 1 0 1.658581 -1.125780 2.426636 14 1 0 1.658586 1.125732 2.426653 15 6 0 -1.467754 -1.137247 -0.298096 16 6 0 -0.503633 -0.675433 -1.344151 17 6 0 -0.503619 0.675436 -1.344154 18 6 0 -1.467732 1.137272 -0.298101 19 1 0 0.071313 -1.379037 -1.946967 20 1 0 0.071341 1.379026 -1.946971 21 8 0 -1.833797 2.223193 0.113167 22 8 0 -1.833836 -2.223159 0.113179 23 8 0 -2.033476 0.000019 0.315186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521907 0.000000 3 C 2.546428 1.482834 0.000000 4 C 2.898311 2.489285 1.343810 0.000000 5 C 2.489285 2.898310 2.425511 1.447962 0.000000 6 C 1.482834 2.546428 2.815874 2.425511 1.343810 7 H 1.126553 2.171789 3.305577 3.721154 3.250686 8 H 2.171789 1.126553 2.132631 3.250691 3.721162 9 H 3.527172 2.191961 1.101894 2.136050 3.439177 10 H 3.997048 3.496425 2.139353 1.100145 2.186197 11 H 3.496425 3.997048 3.393787 2.186197 1.100145 12 H 2.191961 3.527172 3.917010 3.439177 2.136050 13 H 2.166713 1.126079 2.114184 3.173876 3.651517 14 H 1.126079 2.166713 3.287822 3.651527 3.173882 15 C 3.681015 3.176205 3.287170 3.877511 4.281185 16 C 3.582098 3.282606 2.900831 2.961557 3.275193 17 C 3.282612 3.582097 3.495525 3.275179 2.961563 18 C 3.176210 3.681022 4.148522 4.281175 3.877510 19 H 4.197457 3.663481 2.829757 2.726455 3.380415 20 H 3.663490 4.197456 3.971632 3.380394 2.726457 21 O 3.576805 4.422724 5.104373 5.190928 4.528533 22 O 4.422711 3.576795 3.678893 4.528538 5.190938 23 O 3.453876 3.453880 4.034045 4.566037 4.566040 6 7 8 9 10 6 C 0.000000 7 H 2.132631 0.000000 8 H 3.305584 2.265281 0.000000 9 H 3.917010 4.195794 2.497707 0.000000 10 H 3.393787 4.799505 4.177503 2.498605 0.000000 11 H 2.139353 4.177499 4.799514 4.314045 2.464938 12 H 1.101894 2.497711 4.195802 5.017554 4.314045 13 H 3.287814 2.887429 1.799142 2.518697 4.087924 14 H 2.114184 1.799142 2.887420 4.200112 4.718160 15 C 4.148531 3.332211 2.439522 3.507148 4.504124 16 C 3.495542 3.505076 3.037350 3.315592 3.430928 17 C 2.900850 3.037349 3.505086 4.215590 3.886005 18 C 3.287179 2.439521 3.332229 4.869558 5.088576 19 H 3.971652 4.350838 3.561184 3.012829 2.851432 20 H 2.829777 3.561188 4.350847 4.787050 3.863808 21 O 3.678900 2.644733 4.131213 5.909545 6.055737 22 O 5.104377 4.131190 2.644724 3.551466 5.070711 23 O 4.034050 2.705761 2.705775 4.498079 5.371519 11 12 13 14 15 11 H 0.000000 12 H 2.498605 0.000000 13 H 4.718149 4.200104 0.000000 14 H 4.087929 2.518693 2.251512 0.000000 15 C 5.088592 4.869572 4.147079 4.724333 0.000000 16 C 3.886027 4.215616 4.369991 4.705141 1.495671 17 C 3.430939 3.315622 4.705141 4.369998 2.304259 18 C 4.504125 3.507165 4.724345 4.147081 2.274519 19 H 3.863841 4.787079 4.659609 5.284113 2.268472 20 H 2.851439 3.012868 5.284111 4.659624 3.379235 21 O 5.070704 3.551480 5.363251 4.330516 3.405243 22 O 6.055754 5.909554 4.330508 5.363231 1.217526 23 O 5.371524 4.498088 4.399651 4.399641 1.410507 16 17 18 19 20 16 C 0.000000 17 C 1.350870 0.000000 18 C 2.304259 1.495671 0.000000 19 H 1.090416 2.216933 3.379235 0.000000 20 H 2.216933 1.090416 2.268472 2.758063 0.000000 21 O 3.506444 2.507730 1.217526 4.566143 2.930245 22 O 2.507730 3.506444 3.405243 2.930245 4.566143 23 O 2.355856 2.355856 1.410507 3.383676 3.383677 21 22 23 21 O 0.000000 22 O 4.446353 0.000000 23 O 2.241247 2.241247 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471578 0.7874252 0.6325068 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6059322199 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.845432829102E-01 A.U. after 12 cycles Convg = 0.2240D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.55D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001887483 0.000008910 0.001174506 2 6 0.001887509 -0.000008951 0.001174532 3 6 0.002856817 -0.000077919 0.001714762 4 6 0.000611799 -0.000030363 0.000454967 5 6 0.000611782 0.000030352 0.000454947 6 6 0.002856775 0.000077845 0.001714731 7 1 0.000154028 -0.000018833 -0.000039948 8 1 0.000154029 0.000018828 -0.000039944 9 1 0.000388618 0.000016535 0.000235021 10 1 -0.000005867 0.000003586 0.000004527 11 1 -0.000005869 -0.000003586 0.000004524 12 1 0.000388611 -0.000016545 0.000235016 13 1 0.000036983 -0.000006058 0.000146150 14 1 0.000036978 0.000006060 0.000146145 15 6 -0.001427188 0.000000869 -0.000872422 16 6 -0.003074500 0.000008203 -0.002386051 17 6 -0.003074550 -0.000008143 -0.002386098 18 6 -0.001427212 -0.000000834 -0.000872437 19 1 -0.000310483 0.000002871 -0.000248264 20 1 -0.000310496 -0.000002865 -0.000248274 21 8 -0.000773294 -0.000044795 -0.000146460 22 8 -0.000773336 0.000044819 -0.000146520 23 8 -0.000688615 0.000000013 -0.000073411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074550 RMS 0.001019386 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.57114 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125443 0.760931 1.514650 2 6 0 1.125433 -0.760962 1.514643 3 6 0 1.759555 -1.408266 0.340980 4 6 0 2.375600 -0.724052 -0.637619 5 6 0 2.375616 0.724023 -0.637609 6 6 0 1.759585 1.408237 0.340999 7 1 0 0.065253 1.131873 1.603795 8 1 0 0.065239 -1.131892 1.603796 9 1 0 1.720242 -2.509429 0.334390 10 1 0 2.879500 -1.232356 -1.473096 11 1 0 2.879530 1.232329 -1.473077 12 1 0 1.720298 2.509401 0.334425 13 1 0 1.661376 -1.126306 2.434977 14 1 0 1.661380 1.126258 2.434994 15 6 0 -1.474211 -1.137217 -0.301991 16 6 0 -0.517620 -0.675327 -1.355043 17 6 0 -0.517607 0.675330 -1.355046 18 6 0 -1.474190 1.137243 -0.301997 19 1 0 0.054593 -1.378897 -1.960502 20 1 0 0.054620 1.378886 -1.960507 21 8 0 -1.836497 2.223096 0.112656 22 8 0 -1.836537 -2.223062 0.112667 23 8 0 -2.035852 0.000019 0.315004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521893 0.000000 3 C 2.546569 1.482768 0.000000 4 C 2.898333 2.489280 1.343620 0.000000 5 C 2.489280 2.898332 2.425659 1.448075 0.000000 6 C 1.482767 2.546569 2.816502 2.425659 1.343620 7 H 1.126742 2.171349 3.304189 3.715656 3.244689 8 H 2.171348 1.126742 2.131149 3.244694 3.715663 9 H 3.527330 2.191788 1.101885 2.135853 3.439406 10 H 3.997067 3.496506 2.139180 1.100141 2.186175 11 H 3.496506 3.997066 3.393801 2.186175 1.100141 12 H 2.191788 3.527330 3.917869 3.439406 2.135852 13 H 2.167000 1.125933 2.115176 3.180059 3.657136 14 H 1.125933 2.167000 3.289126 3.657145 3.180065 15 C 3.696127 3.193725 3.308190 3.886437 4.289292 16 C 3.605222 3.307877 2.932442 2.981239 3.292978 17 C 3.307884 3.605223 3.521837 3.292964 2.981246 18 C 3.193729 3.696134 4.165350 4.289282 3.886437 19 H 4.219273 3.688519 2.864363 2.750621 3.399922 20 H 3.688530 4.219273 3.996481 3.399901 2.750624 21 O 3.588399 4.432065 5.115712 5.195224 4.533433 22 O 4.432053 3.588389 3.694306 4.533438 5.195234 23 O 3.465822 3.465826 4.048340 4.570851 4.570854 6 7 8 9 10 6 C 0.000000 7 H 2.131148 0.000000 8 H 3.304197 2.263765 0.000000 9 H 3.917869 4.196363 2.499608 0.000000 10 H 3.393801 4.793415 4.171022 2.498359 0.000000 11 H 2.139180 4.171017 4.793424 4.314120 2.464685 12 H 1.101885 2.499611 4.196371 5.018830 4.314120 13 H 3.289118 2.887533 1.799596 2.515743 4.094889 14 H 2.115176 1.799596 2.887524 4.199313 4.724410 15 C 4.165358 3.339273 2.449890 3.534470 4.509472 16 C 3.521854 3.515741 3.050066 3.350543 3.444509 17 C 2.932460 3.050065 3.515751 4.243212 3.897889 18 C 3.308199 2.449889 3.339291 4.889540 5.093240 19 H 3.996501 4.359850 3.572862 3.052707 2.870390 20 H 2.864384 3.572867 4.359859 4.812468 3.877642 21 O 3.694312 2.651588 4.134736 5.924218 6.057672 22 O 5.115717 4.134713 2.651579 3.575171 5.073179 23 O 4.048345 2.712327 2.712341 4.517295 5.373708 11 12 13 14 15 11 H 0.000000 12 H 2.498359 0.000000 13 H 4.724399 4.199304 0.000000 14 H 4.094894 2.515739 2.252564 0.000000 15 C 5.093255 4.889554 4.162094 4.737757 0.000000 16 C 3.897910 4.243238 4.394958 4.728438 1.495770 17 C 3.444520 3.350574 4.728439 4.394965 2.304201 18 C 4.509473 3.534487 4.737769 4.162096 2.274461 19 H 3.877674 4.812497 4.686768 5.308291 2.268547 20 H 2.870398 3.052746 5.308289 4.686782 3.379168 21 O 5.073172 3.575184 5.370921 4.339523 3.405127 22 O 6.057689 5.924226 4.339515 5.370900 1.217489 23 O 5.373714 4.517304 4.408219 4.408208 1.410472 16 17 18 19 20 16 C 0.000000 17 C 1.350657 0.000000 18 C 2.304201 1.495770 0.000000 19 H 1.090421 2.216718 3.379168 0.000000 20 H 2.216718 1.090421 2.268547 2.757783 0.000000 21 O 3.506342 2.507828 1.217489 4.566022 2.930361 22 O 2.507828 3.506342 3.405127 2.930361 4.566022 23 O 2.355882 2.355882 1.410473 3.383681 3.383681 21 22 23 21 O 0.000000 22 O 4.446158 0.000000 23 O 2.241151 2.241151 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1442999 0.7816886 0.6296494 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0257315019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852053308567E-01 A.U. after 12 cycles Convg = 0.2131D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001788007 0.000007494 0.001096863 2 6 0.001788031 -0.000007532 0.001096886 3 6 0.002593912 -0.000055219 0.001544335 4 6 0.000674755 -0.000024333 0.000483090 5 6 0.000674743 0.000024320 0.000483074 6 6 0.002593872 0.000055153 0.001544307 7 1 0.000147213 -0.000016365 -0.000025586 8 1 0.000147215 0.000016360 -0.000025583 9 1 0.000343909 0.000015910 0.000205801 10 1 0.000006620 0.000003095 0.000011609 11 1 0.000006618 -0.000003095 0.000011607 12 1 0.000343902 -0.000015919 0.000205797 13 1 0.000047321 -0.000005652 0.000131546 14 1 0.000047317 0.000005653 0.000131542 15 6 -0.001329219 0.000001661 -0.000800162 16 6 -0.002904447 0.000004704 -0.002222354 17 6 -0.002904488 -0.000004647 -0.002222392 18 6 -0.001329239 -0.000001627 -0.000800175 19 1 -0.000304343 0.000002957 -0.000238633 20 1 -0.000304354 -0.000002952 -0.000238642 21 8 -0.000747073 -0.000042123 -0.000157156 22 8 -0.000747107 0.000042145 -0.000157204 23 8 -0.000633165 0.000000011 -0.000058571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904488 RMS 0.000949864 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= -0.0000001466 Current lowest Hessian eigenvalue = 0.0000003252 Pt 22 Step number 1 out of a maximum of 20 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.83646 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134202 0.760925 1.519955 2 6 0 1.134193 -0.760957 1.519948 3 6 0 1.771944 -1.408505 0.348468 4 6 0 2.379214 -0.724096 -0.635244 5 6 0 2.379230 0.724068 -0.635233 6 6 0 1.771974 1.408476 0.348487 7 1 0 0.073048 1.131165 1.602550 8 1 0 0.073035 -1.131183 1.602551 9 1 0 1.739498 -2.509897 0.346011 10 1 0 2.880427 -1.232240 -1.472426 11 1 0 2.880457 1.232212 -1.472407 12 1 0 1.739552 2.509869 0.346046 13 1 0 1.664832 -1.126804 2.442985 14 1 0 1.664836 1.126756 2.443001 15 6 0 -1.480675 -1.137188 -0.305822 16 6 0 -0.531820 -0.675232 -1.365952 17 6 0 -0.531807 0.675235 -1.365955 18 6 0 -1.480654 1.137213 -0.305828 19 1 0 0.037064 -1.378800 -1.974545 20 1 0 0.037091 1.378790 -1.974550 21 8 0 -1.839284 2.223000 0.112078 22 8 0 -1.839324 -2.222965 0.112089 23 8 0 -2.038180 0.000020 0.314887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521882 0.000000 3 C 2.546669 1.482704 0.000000 4 C 2.898314 2.489234 1.343458 0.000000 5 C 2.489234 2.898314 2.425764 1.448164 0.000000 6 C 1.482704 2.546669 2.816981 2.425764 1.343458 7 H 1.126920 2.170939 3.302861 3.710541 3.239117 8 H 2.170939 1.126919 2.129771 3.239122 3.710549 9 H 3.527436 2.191646 1.101873 2.135692 3.439568 10 H 3.997043 3.496533 2.139032 1.100136 2.186145 11 H 3.496533 3.997043 3.393785 2.186145 1.100136 12 H 2.191646 3.527436 3.918508 3.439568 2.135692 13 H 2.167273 1.125797 2.116089 3.185593 3.662173 14 H 1.125797 2.167273 3.290303 3.662183 3.185599 15 C 3.711317 3.211311 3.328849 3.895883 4.297866 16 C 3.628586 3.333371 2.963824 3.001740 3.311526 17 C 3.333378 3.628587 3.548026 3.311512 3.001746 18 C 3.211316 3.711325 4.181887 4.297856 3.895883 19 H 4.241894 3.714418 2.899496 2.776334 3.420753 20 H 3.714428 4.241894 4.021833 3.420733 2.776337 21 O 3.600195 4.441583 5.126858 5.199961 4.538847 22 O 4.441571 3.600185 3.709512 4.538852 5.199971 23 O 3.477812 3.477816 4.062279 4.576074 4.576077 6 7 8 9 10 6 C 0.000000 7 H 2.129771 0.000000 8 H 3.302868 2.262348 0.000000 9 H 3.918508 4.196817 2.501369 0.000000 10 H 3.393785 4.787749 4.164991 2.498168 0.000000 11 H 2.139032 4.164987 4.787758 4.314141 2.464452 12 H 1.101873 2.501372 4.196826 5.019766 4.314141 13 H 3.290295 2.887651 1.800047 2.513130 4.101126 14 H 2.116089 1.800047 2.887643 4.198594 4.730021 15 C 4.181895 3.346843 2.460881 3.560720 4.515441 16 C 3.548042 3.527171 3.063617 3.384626 3.459050 17 C 2.963842 3.063616 3.527182 4.270213 3.910645 18 C 3.328858 2.460880 3.346862 4.908736 5.098459 19 H 4.021852 4.369991 3.585836 3.092351 2.891075 20 H 2.899517 3.585841 4.370001 4.837880 3.892835 21 O 3.709518 2.659065 4.138722 5.938242 6.060116 22 O 5.126863 4.138699 2.659056 3.597918 5.076247 23 O 4.062283 2.719347 2.719361 4.535581 5.376397 11 12 13 14 15 11 H 0.000000 12 H 2.498167 0.000000 13 H 4.730010 4.198586 0.000000 14 H 4.101131 2.513126 2.253560 0.000000 15 C 5.098475 4.908749 4.177351 4.751391 0.000000 16 C 3.910666 4.270239 4.420090 4.751903 1.495862 17 C 3.459061 3.384657 4.751904 4.420097 2.304150 18 C 4.515442 3.560737 4.751403 4.177353 2.274401 19 H 3.892867 4.837908 4.714626 5.333120 2.268599 20 H 2.891084 3.092391 5.333119 4.714641 3.379114 21 O 5.076240 3.597931 5.378954 4.349002 3.405011 22 O 6.060133 5.938250 4.348995 5.378933 1.217454 23 O 5.376403 4.535589 4.417106 4.417096 1.410437 16 17 18 19 20 16 C 0.000000 17 C 1.350468 0.000000 18 C 2.304150 1.495862 0.000000 19 H 1.090423 2.216542 3.379113 0.000000 20 H 2.216542 1.090423 2.268599 2.757590 0.000000 21 O 3.506249 2.507918 1.217454 4.565922 2.930442 22 O 2.507918 3.506249 3.405011 2.930442 4.565922 23 O 2.355908 2.355908 1.410437 3.383678 3.383678 21 22 23 21 O 0.000000 22 O 4.445965 0.000000 23 O 2.241056 2.241056 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415255 0.7759341 0.6267408 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4439792005 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.858220537426E-01 A.U. after 12 cycles Convg = 0.2086D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.98D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001682647 0.000006212 0.001018400 2 6 0.001682670 -0.000006249 0.001018421 3 6 0.002353437 -0.000038338 0.001390292 4 6 0.000735091 -0.000018858 0.000506700 5 6 0.000735081 0.000018844 0.000506688 6 6 0.002353402 0.000038279 0.001390267 7 1 0.000139528 -0.000014084 -0.000013884 8 1 0.000139529 0.000014079 -0.000013881 9 1 0.000303480 0.000014504 0.000179772 10 1 0.000018886 0.000002638 0.000018067 11 1 0.000018885 -0.000002638 0.000018066 12 1 0.000303474 -0.000014512 0.000179768 13 1 0.000054670 -0.000005160 0.000118274 14 1 0.000054666 0.000005161 0.000118271 15 6 -0.001238835 0.000002461 -0.000734552 16 6 -0.002751377 0.000001791 -0.002075964 17 6 -0.002751411 -0.000001736 -0.002075993 18 6 -0.001238853 -0.000002431 -0.000734560 19 1 -0.000297646 0.000003302 -0.000228365 20 1 -0.000297655 -0.000003297 -0.000228372 21 8 -0.000714966 -0.000039031 -0.000161383 22 8 -0.000714992 0.000039052 -0.000161421 23 8 -0.000569712 0.000000010 -0.000034611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751411 RMS 0.000886250 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.10178 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143010 0.760921 1.525222 2 6 0 1.143000 -0.760953 1.525215 3 6 0 1.783993 -1.408683 0.355683 4 6 0 2.383388 -0.724130 -0.632559 5 6 0 2.383405 0.724102 -0.632549 6 6 0 1.784023 1.408653 0.355702 7 1 0 0.081007 1.130510 1.601864 8 1 0 0.080994 -1.130529 1.601865 9 1 0 1.757700 -2.510227 0.356884 10 1 0 2.882169 -1.232133 -1.471271 11 1 0 2.882199 1.232105 -1.471251 12 1 0 1.757754 2.510198 0.356919 13 1 0 1.668854 -1.127266 2.450650 14 1 0 1.668858 1.127219 2.450666 15 6 0 -1.487139 -1.137157 -0.309586 16 6 0 -0.546252 -0.675148 -1.376891 17 6 0 -0.546239 0.675151 -1.376895 18 6 0 -1.487118 1.137183 -0.309592 19 1 0 0.018762 -1.378745 -1.989044 20 1 0 0.018788 1.378735 -1.989050 21 8 0 -1.842130 2.222908 0.111453 22 8 0 -1.842170 -2.222873 0.111464 23 8 0 -2.040408 0.000020 0.314875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521874 0.000000 3 C 2.546736 1.482643 0.000000 4 C 2.898264 2.489158 1.343320 0.000000 5 C 2.489158 2.898264 2.425833 1.448232 0.000000 6 C 1.482643 2.546736 2.817336 2.425833 1.343320 7 H 1.127085 2.170562 3.301610 3.705846 3.234007 8 H 2.170561 1.127084 2.128508 3.234012 3.705855 9 H 3.527501 2.191532 1.101858 2.135562 3.439675 10 H 3.996987 3.496519 2.138906 1.100130 2.186109 11 H 3.496519 3.996987 3.393745 2.186109 1.100130 12 H 2.191532 3.527501 3.918969 3.439675 2.135562 13 H 2.167529 1.125672 2.116917 3.190494 3.666641 14 H 1.125672 2.167528 3.291354 3.666650 3.190500 15 C 3.726513 3.228878 3.349121 3.905878 4.306936 16 C 3.652144 3.359041 2.994984 3.023115 3.330891 17 C 3.359047 3.652145 3.574097 3.330877 3.023121 18 C 3.228883 3.726521 4.198118 4.306926 3.905878 19 H 4.265228 3.741069 2.935078 2.803575 3.442903 20 H 3.741080 4.265229 4.047644 3.442884 2.803579 21 O 3.612092 4.451197 5.137788 5.205151 4.544789 22 O 4.451184 3.612083 3.724461 4.544793 5.205161 23 O 3.489707 3.489712 4.075801 4.581703 4.581706 6 7 8 9 10 6 C 0.000000 7 H 2.128508 0.000000 8 H 3.301618 2.261040 0.000000 9 H 3.918969 4.197171 2.502976 0.000000 10 H 3.393745 4.782546 4.159456 2.498020 0.000000 11 H 2.138906 4.159451 4.782556 4.314119 2.464238 12 H 1.101858 2.502979 4.197179 5.020425 4.314119 13 H 3.291346 2.887776 1.800485 2.510842 4.106652 14 H 2.116918 1.800485 2.887768 4.197955 4.735002 15 C 4.198125 3.354853 2.472394 3.585872 4.522099 16 C 3.574113 3.539327 3.077954 3.417848 3.474653 17 C 2.995002 3.077953 3.539338 4.296599 3.924363 18 C 3.349130 2.472393 3.354872 4.927132 5.104295 19 H 4.047662 4.381194 3.600016 3.131698 2.913536 20 H 2.935100 3.600021 4.381205 4.863255 3.909435 21 O 3.724467 2.667043 4.143100 5.951603 6.063112 22 O 5.137793 4.143077 2.667034 3.619650 5.079961 23 O 4.075805 2.726674 2.726689 4.552881 5.379618 11 12 13 14 15 11 H 0.000000 12 H 2.498020 0.000000 13 H 4.734992 4.197947 0.000000 14 H 4.106657 2.510838 2.254485 0.000000 15 C 5.104310 4.927145 4.192767 4.765155 0.000000 16 C 3.924385 4.296623 4.445355 4.775503 1.495948 17 C 3.474664 3.417878 4.775505 4.445362 2.304105 18 C 4.522101 3.585889 4.765168 4.192769 2.274340 19 H 3.909466 4.863283 4.743093 5.358516 2.268629 20 H 2.913545 3.131738 5.358516 4.743108 3.379072 21 O 5.079954 3.619663 5.387255 4.358841 3.404898 22 O 6.063129 5.951611 4.358834 5.387235 1.217420 23 O 5.379623 4.552889 4.426165 4.426154 1.410401 16 17 18 19 20 16 C 0.000000 17 C 1.350299 0.000000 18 C 2.304105 1.495948 0.000000 19 H 1.090422 2.216403 3.379072 0.000000 20 H 2.216403 1.090422 2.268629 2.757481 0.000000 21 O 3.506165 2.507999 1.217420 4.565841 2.930487 22 O 2.507999 3.506165 3.404898 2.930487 4.565842 23 O 2.355935 2.355935 1.410401 3.383669 3.383669 21 22 23 21 O 0.000000 22 O 4.445781 0.000000 23 O 2.240965 2.240965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388347 0.7701765 0.6237878 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8618949268 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.863975328241E-01 A.U. after 11 cycles Convg = 0.9326D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001573763 0.000005089 0.000940218 2 6 0.001573783 -0.000005123 0.000940236 3 6 0.002134792 -0.000026120 0.001251790 4 6 0.000791528 -0.000013967 0.000525944 5 6 0.000791517 0.000013950 0.000525932 6 6 0.002134762 0.000026069 0.001251771 7 1 0.000131260 -0.000012005 -0.000004660 8 1 0.000131261 0.000012002 -0.000004658 9 1 0.000267212 0.000012630 0.000156770 10 1 0.000030719 0.000002215 0.000023890 11 1 0.000030718 -0.000002215 0.000023889 12 1 0.000267207 -0.000012637 0.000156767 13 1 0.000059366 -0.000004609 0.000106231 14 1 0.000059363 0.000004609 0.000106228 15 6 -0.001155390 0.000003227 -0.000674975 16 6 -0.002613576 -0.000000656 -0.001944751 17 6 -0.002613599 0.000000708 -0.001944769 18 6 -0.001155396 -0.000003198 -0.000674975 19 1 -0.000290621 0.000003872 -0.000217794 20 1 -0.000290627 -0.000003867 -0.000217797 21 8 -0.000678516 -0.000035869 -0.000160170 22 8 -0.000678531 0.000035890 -0.000160194 23 8 -0.000500995 0.000000009 -0.000004923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613599 RMS 0.000828254 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.36710 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151794 0.760917 1.530411 2 6 0 1.151784 -0.760950 1.530404 3 6 0 1.795691 -1.408812 0.362620 4 6 0 2.388150 -0.724155 -0.629565 5 6 0 2.388166 0.724126 -0.629554 6 6 0 1.795720 1.408782 0.362639 7 1 0 0.089051 1.129913 1.601667 8 1 0 0.089037 -1.129933 1.601669 9 1 0 1.774841 -2.510448 0.367020 10 1 0 2.884794 -1.232034 -1.469609 11 1 0 2.884824 1.232006 -1.469590 12 1 0 1.774895 2.510419 0.367055 13 1 0 1.673336 -1.127689 2.457966 14 1 0 1.673339 1.127641 2.457982 15 6 0 -1.493594 -1.137126 -0.313280 16 6 0 -0.560928 -0.675072 -1.387870 17 6 0 -0.560916 0.675076 -1.387873 18 6 0 -1.493574 1.137152 -0.313286 19 1 0 -0.000281 -1.378729 -2.003951 20 1 0 -0.000255 1.378719 -2.003957 21 8 0 -1.845009 2.222821 0.110799 22 8 0 -1.845049 -2.222786 0.110811 23 8 0 -2.042491 0.000020 0.315004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521867 0.000000 3 C 2.546775 1.482586 0.000000 4 C 2.898191 2.489060 1.343202 0.000000 5 C 2.489060 2.898191 2.425873 1.448281 0.000000 6 C 1.482586 2.546775 2.817593 2.425873 1.343202 7 H 1.127235 2.170218 3.300452 3.701597 3.229388 8 H 2.170217 1.127235 2.127365 3.229393 3.701606 9 H 3.527535 2.191440 1.101843 2.135456 3.439738 10 H 3.996907 3.496473 2.138798 1.100123 2.186068 11 H 3.496473 3.996907 3.393689 2.186068 1.100123 12 H 2.191440 3.527535 3.919288 3.439738 2.135456 13 H 2.167763 1.125559 2.117658 3.194784 3.670556 14 H 1.125559 2.167763 3.292280 3.670565 3.194790 15 C 3.741637 3.246338 3.368984 3.916442 4.316521 16 C 3.675846 3.384831 3.025928 3.045406 3.351112 17 C 3.384838 3.675847 3.600057 3.351099 3.045412 18 C 3.246343 3.741644 4.214029 4.316512 3.916442 19 H 4.289181 3.768364 2.971039 2.832314 3.466359 20 H 3.768375 4.289183 4.073872 3.466340 2.832319 21 O 3.623987 4.460822 5.148482 5.210800 4.551261 22 O 4.460809 3.623979 3.739111 4.551266 5.210810 23 O 3.501376 3.501381 4.088852 4.587724 4.587727 6 7 8 9 10 6 C 0.000000 7 H 2.127365 0.000000 8 H 3.300459 2.259846 0.000000 9 H 3.919288 4.197437 2.504419 0.000000 10 H 3.393689 4.777836 4.154447 2.497908 0.000000 11 H 2.138798 4.154443 4.777846 4.314066 2.464041 12 H 1.101843 2.504423 4.197445 5.020867 4.314066 13 H 3.292272 2.887901 1.800903 2.508861 4.111492 14 H 2.117659 1.800903 2.887893 4.197394 4.739374 15 C 4.214037 3.363221 2.484312 3.609916 4.529502 16 C 3.600072 3.552151 3.093008 3.450226 3.491402 17 C 3.025946 3.093006 3.552162 4.322380 3.939120 18 C 3.368993 2.484311 3.363240 4.944728 5.110796 19 H 4.073890 4.393375 3.615297 3.170701 2.937805 20 H 2.971062 3.615302 4.393387 4.888570 3.927476 21 O 3.739116 2.675392 4.147793 5.964294 6.066692 22 O 5.148486 4.147769 2.675383 3.640329 5.084361 23 O 4.088856 2.734160 2.734175 4.569155 5.383395 11 12 13 14 15 11 H 0.000000 12 H 2.497908 0.000000 13 H 4.739363 4.197386 0.000000 14 H 4.111497 2.508857 2.255330 0.000000 15 C 5.110811 4.944741 4.208247 4.778968 0.000000 16 C 3.939141 4.322405 4.470710 4.799198 1.496029 17 C 3.491414 3.450256 4.799200 4.470717 2.304065 18 C 4.529503 3.609932 4.778981 4.208248 2.274278 19 H 3.927507 4.888597 4.772076 5.384398 2.268639 20 H 2.937814 3.170741 5.384398 4.772092 3.379042 21 O 5.084354 3.640341 5.395725 4.368920 3.404788 22 O 6.066709 5.964301 4.368914 5.395705 1.217387 23 O 5.383400 4.569163 4.435243 4.435232 1.410365 16 17 18 19 20 16 C 0.000000 17 C 1.350148 0.000000 18 C 2.304065 1.496029 0.000000 19 H 1.090419 2.216298 3.379042 0.000000 20 H 2.216298 1.090419 2.268639 2.757448 0.000000 21 O 3.506089 2.508073 1.217387 4.565780 2.930498 22 O 2.508073 3.506089 3.404788 2.930498 4.565780 23 O 2.355962 2.355962 1.410365 3.383655 3.383655 21 22 23 21 O 0.000000 22 O 4.445607 0.000000 23 O 2.240880 2.240880 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362281 0.7644309 0.6207982 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2808205959 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869356409085E-01 A.U. after 11 cycles Convg = 0.8341D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001463591 0.000004132 0.000863403 2 6 0.001463608 -0.000004165 0.000863418 3 6 0.001937446 -0.000017535 0.001128014 4 6 0.000842863 -0.000009708 0.000541047 5 6 0.000842855 0.000009690 0.000541038 6 6 0.001937419 0.000017487 0.001127996 7 1 0.000122666 -0.000010143 0.000002270 8 1 0.000122667 0.000010139 0.000002273 9 1 0.000234972 0.000010557 0.000136617 10 1 0.000041879 0.000001828 0.000029069 11 1 0.000041879 -0.000001829 0.000029069 12 1 0.000234967 -0.000010563 0.000136614 13 1 0.000061737 -0.000004026 0.000095344 14 1 0.000061735 0.000004027 0.000095341 15 6 -0.001078357 0.000003951 -0.000620918 16 6 -0.002489547 -0.000002738 -0.001826910 17 6 -0.002489567 0.000002787 -0.001826926 18 6 -0.001078367 -0.000003924 -0.000620924 19 1 -0.000283449 0.000004620 -0.000207174 20 1 -0.000283454 -0.000004615 -0.000207176 21 8 -0.000639028 -0.000032872 -0.000154551 22 8 -0.000639039 0.000032892 -0.000154574 23 8 -0.000429476 0.000000008 0.000027639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489567 RMS 0.000775626 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.63242 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160486 0.760914 1.535485 2 6 0 1.160477 -0.760947 1.535478 3 6 0 1.807032 -1.408901 0.369278 4 6 0 2.393513 -0.724172 -0.626265 5 6 0 2.393529 0.724143 -0.626254 6 6 0 1.807061 1.408871 0.369297 7 1 0 0.097100 1.129375 1.601878 8 1 0 0.097086 -1.129394 1.601880 9 1 0 1.790932 -2.510587 0.376440 10 1 0 2.888350 -1.231943 -1.467431 11 1 0 2.888380 1.231916 -1.467412 12 1 0 1.790986 2.510557 0.376475 13 1 0 1.678161 -1.128067 2.464932 14 1 0 1.678165 1.128020 2.464948 15 6 0 -1.500031 -1.137095 -0.316901 16 6 0 -0.575856 -0.675004 -1.398892 17 6 0 -0.575843 0.675008 -1.398895 18 6 0 -1.500011 1.137121 -0.316906 19 1 0 -0.020024 -1.378746 -2.019215 20 1 0 -0.019998 1.378737 -2.019221 21 8 0 -1.847891 2.222741 0.110137 22 8 0 -1.847931 -2.222706 0.110148 23 8 0 -2.044385 0.000020 0.315301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521861 0.000000 3 C 2.546794 1.482532 0.000000 4 C 2.898103 2.488948 1.343101 0.000000 5 C 2.488948 2.898102 2.425890 1.448315 0.000000 6 C 1.482532 2.546794 2.817773 2.425890 1.343101 7 H 1.127370 2.169907 3.299396 3.697806 3.225271 8 H 2.169907 1.127370 2.126345 3.225277 3.697815 9 H 3.527544 2.191365 1.101826 2.135368 3.439767 10 H 3.996811 3.496405 2.138706 1.100116 2.186024 11 H 3.496405 3.996811 3.393620 2.186024 1.100116 12 H 2.191365 3.527544 3.919497 3.439767 2.135368 13 H 2.167974 1.125459 2.118311 3.198493 3.673944 14 H 1.125459 2.167974 3.293085 3.673953 3.198499 15 C 3.756611 3.263602 3.388420 3.927582 4.326629 16 C 3.699637 3.410684 3.056662 3.068635 3.372214 17 C 3.410690 3.699638 3.625908 3.372201 3.068642 18 C 3.263607 3.756619 4.229611 4.326620 3.927582 19 H 4.313658 3.796195 3.007314 2.862505 3.491091 20 H 3.796207 4.313660 4.100475 3.491073 2.862510 21 O 3.635779 4.470377 5.158919 5.216905 4.558258 22 O 4.470364 3.635771 3.753423 4.558263 5.216914 23 O 3.512693 3.512698 4.101388 4.594120 4.594123 6 7 8 9 10 6 C 0.000000 7 H 2.126345 0.000000 8 H 3.299404 2.258769 0.000000 9 H 3.919497 4.197629 2.505695 0.000000 10 H 3.393620 4.773632 4.149981 2.497822 0.000000 11 H 2.138706 4.149976 4.773642 4.313989 2.463859 12 H 1.101826 2.505699 4.197637 5.021143 4.313989 13 H 3.293077 2.888020 1.801294 2.507165 4.115680 14 H 2.118311 1.801293 2.888012 4.196908 4.743161 15 C 4.229618 3.371858 2.496510 3.632856 4.537688 16 C 3.625923 3.565568 3.108690 3.481788 3.509359 17 C 3.056680 3.108688 3.565579 4.347580 3.954972 18 C 3.388428 2.496509 3.371877 4.961532 5.117996 19 H 4.100493 4.406439 3.631559 3.209327 2.963892 20 H 3.007337 3.631564 4.406451 4.913807 3.946976 21 O 3.753428 2.683977 4.152716 5.976315 6.070877 22 O 5.158923 4.152692 2.683969 3.659933 5.089472 23 O 4.101392 2.741657 2.741671 4.584380 5.387740 11 12 13 14 15 11 H 0.000000 12 H 2.497822 0.000000 13 H 4.743150 4.196900 0.000000 14 H 4.115685 2.507161 2.256087 0.000000 15 C 5.118011 4.961545 4.223693 4.792740 0.000000 16 C 3.954993 4.347604 4.496108 4.822941 1.496106 17 C 3.509371 3.481818 4.822943 4.496115 2.304030 18 C 4.537689 3.632872 4.792753 4.223695 2.274216 19 H 3.947006 4.913833 4.801484 5.410678 2.268632 20 H 2.963902 3.209367 5.410679 4.801499 3.379024 21 O 5.089465 3.659945 5.404260 4.379112 3.404683 22 O 6.070894 5.976322 4.379106 5.404239 1.217357 23 O 5.387746 4.584387 4.444192 4.444181 1.410330 16 17 18 19 20 16 C 0.000000 17 C 1.350013 0.000000 18 C 2.304030 1.496106 0.000000 19 H 1.090414 2.216222 3.379024 0.000000 20 H 2.216222 1.090414 2.268632 2.757483 0.000000 21 O 3.506019 2.508138 1.217356 4.565736 2.930478 22 O 2.508138 3.506019 3.404683 2.930478 4.565736 23 O 2.355991 2.355991 1.410330 3.383637 3.383637 21 22 23 21 O 0.000000 22 O 4.445447 0.000000 23 O 2.240802 2.240802 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337060 0.7587127 0.6177807 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.7021979896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874400443114E-01 A.U. after 11 cycles Convg = 0.8327D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.90D-07 Max=9.92D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354130 0.000003345 0.000788922 2 6 0.001354147 -0.000003375 0.000788937 3 6 0.001760713 -0.000011672 0.001018063 4 6 0.000888053 -0.000006118 0.000552304 5 6 0.000888047 0.000006098 0.000552297 6 6 0.001760688 0.000011629 0.001018047 7 1 0.000113969 -0.000008506 0.000007127 8 1 0.000113971 0.000008502 0.000007129 9 1 0.000206610 0.000008497 0.000119124 10 1 0.000052168 0.000001482 0.000033624 11 1 0.000052167 -0.000001483 0.000033623 12 1 0.000206606 -0.000008502 0.000119121 13 1 0.000062117 -0.000003439 0.000085544 14 1 0.000062115 0.000003439 0.000085542 15 6 -0.001007351 0.000004615 -0.000572018 16 6 -0.002377899 -0.000004519 -0.001720838 17 6 -0.002377912 0.000004566 -0.001720848 18 6 -0.001007359 -0.000004590 -0.000572017 19 1 -0.000276262 0.000005499 -0.000196693 20 1 -0.000276266 -0.000005494 -0.000196695 21 8 -0.000597585 -0.000030190 -0.000145527 22 8 -0.000597592 0.000030208 -0.000145542 23 8 -0.000357275 0.000000008 0.000060775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377912 RMS 0.000728095 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.89773 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169022 0.760912 1.540408 2 6 0 1.169013 -0.760945 1.540401 3 6 0 1.818016 -1.408962 0.375662 4 6 0 2.399480 -0.724182 -0.622669 5 6 0 2.399496 0.724153 -0.622659 6 6 0 1.818045 1.408931 0.375681 7 1 0 0.105079 1.128895 1.602405 8 1 0 0.105066 -1.128914 1.602407 9 1 0 1.806004 -2.510664 0.385178 10 1 0 2.892865 -1.231860 -1.464735 11 1 0 2.892895 1.231832 -1.464716 12 1 0 1.806057 2.510634 0.385212 13 1 0 1.683211 -1.128401 2.471550 14 1 0 1.683215 1.128353 2.471566 15 6 0 -1.506438 -1.137064 -0.320444 16 6 0 -0.591037 -0.674943 -1.409955 17 6 0 -0.591025 0.674947 -1.409959 18 6 0 -1.506418 1.137091 -0.320450 19 1 0 -0.040425 -1.378792 -2.034786 20 1 0 -0.040400 1.378783 -2.034793 21 8 0 -1.850751 2.222668 0.109483 22 8 0 -1.850791 -2.222633 0.109494 23 8 0 -2.046054 0.000020 0.315786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521856 0.000000 3 C 2.546797 1.482481 0.000000 4 C 2.898005 2.488830 1.343014 0.000000 5 C 2.488830 2.898005 2.425890 1.448336 0.000000 6 C 1.482481 2.546797 2.817893 2.425890 1.343014 7 H 1.127488 2.169629 3.298449 3.694471 3.221656 8 H 2.169629 1.127488 2.125447 3.221661 3.694480 9 H 3.527536 2.191305 1.101809 2.135295 3.439769 10 H 3.996706 3.496322 2.138627 1.100109 2.185977 11 H 3.496322 3.996706 3.393545 2.185977 1.100109 12 H 2.191305 3.527536 3.919626 3.439769 2.135295 13 H 2.168160 1.125372 2.118876 3.201660 3.676840 14 H 1.125372 2.168160 3.293775 3.676848 3.201666 15 C 3.771362 3.280587 3.407417 3.939290 4.337255 16 C 3.723457 3.436536 3.087191 3.092804 3.394200 17 C 3.436542 3.723458 3.651656 3.394187 3.092810 18 C 3.280592 3.771370 4.244857 4.337246 3.939290 19 H 4.338560 3.824453 3.043842 2.894084 3.517058 20 H 3.824464 4.338563 4.127411 3.517040 2.894090 21 O 3.647370 4.479782 5.169084 5.223450 4.565761 22 O 4.479769 3.647361 3.767367 4.565766 5.223460 23 O 3.523545 3.523550 4.113374 4.600862 4.600865 6 7 8 9 10 6 C 0.000000 7 H 2.125447 0.000000 8 H 3.298456 2.257809 0.000000 9 H 3.919625 4.197758 2.506804 0.000000 10 H 3.393545 4.769933 4.146056 2.497756 0.000000 11 H 2.138627 4.146051 4.769943 4.313898 2.463692 12 H 1.101809 2.506808 4.197767 5.021298 4.313898 13 H 3.293767 2.888130 1.801653 2.505730 4.119261 14 H 2.118877 1.801653 2.888122 4.196492 4.746401 15 C 4.244864 3.380667 2.508858 3.654716 4.546675 16 C 3.651671 3.579486 3.124896 3.512575 3.528559 17 C 3.087209 3.124894 3.579498 4.372229 3.971952 18 C 3.407425 2.508856 3.380686 4.977566 5.125915 19 H 4.127428 4.420274 3.648668 3.247562 2.991779 20 H 3.043864 3.648673 4.420286 4.938954 3.967930 21 O 3.767372 2.692662 4.157781 5.987679 6.075674 22 O 5.169088 4.157758 2.692654 3.678466 5.095302 23 O 4.113378 2.749022 2.749037 4.598554 5.392653 11 12 13 14 15 11 H 0.000000 12 H 2.497756 0.000000 13 H 4.746391 4.196483 0.000000 14 H 4.119266 2.505726 2.256754 0.000000 15 C 5.125930 4.977578 4.239006 4.806384 0.000000 16 C 3.971973 4.372252 4.521495 4.846680 1.496178 17 C 3.528571 3.512604 4.846682 4.521501 2.303998 18 C 4.546677 3.654733 4.806397 4.239007 2.274155 19 H 3.967960 4.938980 4.831220 5.437271 2.268611 20 H 2.991789 3.247602 5.437273 4.831235 3.379015 21 O 5.095295 3.678478 5.412755 4.389291 3.404583 22 O 6.075691 5.987686 4.389285 5.412734 1.217327 23 O 5.392658 4.598561 4.452872 4.452861 1.410296 16 17 18 19 20 16 C 0.000000 17 C 1.349890 0.000000 18 C 2.303998 1.496178 0.000000 19 H 1.090408 2.216171 3.379015 0.000000 20 H 2.216171 1.090408 2.268610 2.757574 0.000000 21 O 3.505955 2.508197 1.217327 4.565707 2.930432 22 O 2.508197 3.505955 3.404584 2.930432 4.565707 23 O 2.356020 2.356020 1.410296 3.383616 3.383616 21 22 23 21 O 0.000000 22 O 4.445301 0.000000 23 O 2.240730 2.240730 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312690 0.7530374 0.6147446 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1275195513 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.879141715196E-01 A.U. after 11 cycles Convg = 0.7708D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.83D-07 Max=9.69D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001247104 0.000002722 0.000717590 2 6 0.001247118 -0.000002750 0.000717602 3 6 0.001603627 -0.000007770 0.000920924 4 6 0.000926319 -0.000003226 0.000560054 5 6 0.000926314 0.000003204 0.000560047 6 6 0.001603605 0.000007731 0.000920910 7 1 0.000105357 -0.000007091 0.000010153 8 1 0.000105359 0.000007087 0.000010155 9 1 0.000181910 0.000006606 0.000104068 10 1 0.000061407 0.000001182 0.000037577 11 1 0.000061407 -0.000001184 0.000037576 12 1 0.000181906 -0.000006610 0.000104066 13 1 0.000060839 -0.000002868 0.000076768 14 1 0.000060836 0.000002868 0.000076766 15 6 -0.000941983 0.000005234 -0.000527884 16 6 -0.002277246 -0.000006052 -0.001625042 17 6 -0.002277256 0.000006097 -0.001625051 18 6 -0.000941992 -0.000005210 -0.000527888 19 1 -0.000269146 0.000006454 -0.000186477 20 1 -0.000269150 -0.000006449 -0.000186478 21 8 -0.000555079 -0.000027895 -0.000134045 22 8 -0.000555083 0.000027911 -0.000134060 23 8 -0.000286171 0.000000006 0.000092668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277256 RMS 0.000685328 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.16305 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177344 0.760910 1.545149 2 6 0 1.177334 -0.760942 1.545143 3 6 0 1.828651 -1.409000 0.381779 4 6 0 2.406037 -0.724188 -0.618792 5 6 0 2.406053 0.724158 -0.618781 6 6 0 1.828679 1.408969 0.381798 7 1 0 0.112921 1.128471 1.603150 8 1 0 0.112908 -1.128491 1.603152 9 1 0 1.820108 -2.510699 0.393277 10 1 0 2.898343 -1.231784 -1.461529 11 1 0 2.898373 1.231756 -1.461510 12 1 0 1.820161 2.510669 0.393312 13 1 0 1.688365 -1.128689 2.477829 14 1 0 1.688368 1.128642 2.477845 15 6 0 -1.512803 -1.137034 -0.323909 16 6 0 -0.606469 -0.674888 -1.421056 17 6 0 -0.606456 0.674892 -1.421060 18 6 0 -1.512783 1.137061 -0.323914 19 1 0 -0.061438 -1.378859 -2.050613 20 1 0 -0.061413 1.378851 -2.050620 21 8 0 -1.853562 2.222602 0.108855 22 8 0 -1.853602 -2.222567 0.108867 23 8 0 -2.047467 0.000020 0.316471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521852 0.000000 3 C 2.546790 1.482433 0.000000 4 C 2.897903 2.488709 1.342939 0.000000 5 C 2.488709 2.897903 2.425877 1.448346 0.000000 6 C 1.482433 2.546790 2.817969 2.425877 1.342939 7 H 1.127590 2.169383 3.297610 3.691578 3.218525 8 H 2.169382 1.127590 2.124667 3.218530 3.691586 9 H 3.527517 2.191256 1.101793 2.135233 3.439753 10 H 3.996596 3.496232 2.138559 1.100103 2.185928 11 H 3.496232 3.996596 3.393466 2.185928 1.100103 12 H 2.191256 3.527517 3.919695 3.439753 2.135233 13 H 2.168322 1.125297 2.119359 3.204331 3.679282 14 H 1.125297 2.168321 3.294358 3.679291 3.204336 15 C 3.785823 3.297217 3.425970 3.951545 4.348382 16 C 3.747249 3.462325 3.117521 3.117892 3.417055 17 C 3.462331 3.747251 3.677306 3.417042 3.117899 18 C 3.297221 3.785832 4.259766 4.348373 3.951545 19 H 4.363794 3.853030 3.080564 2.926968 3.544198 20 H 3.853042 4.363797 4.154638 3.544181 2.926974 21 O 3.658671 4.488963 5.178967 5.230413 4.573741 22 O 4.488950 3.658662 3.780920 4.573746 5.230423 23 O 3.533837 3.533842 4.124789 4.607916 4.607918 6 7 8 9 10 6 C 0.000000 7 H 2.124666 0.000000 8 H 3.297617 2.256961 0.000000 9 H 3.919695 4.197837 2.507754 0.000000 10 H 3.393466 4.766722 4.142655 2.497704 0.000000 11 H 2.138558 4.142650 4.766732 4.313799 2.463539 12 H 1.101793 2.507757 4.197845 5.021368 4.313799 13 H 3.294351 2.888227 1.801978 2.504529 4.122284 14 H 2.119359 1.801978 2.888219 4.196139 4.749139 15 C 4.259772 3.389550 2.521225 3.675541 4.556464 16 C 3.677321 3.593807 3.141512 3.542638 3.549010 17 C 3.117539 3.141509 3.593819 4.396365 3.990071 18 C 3.425979 2.521223 3.389569 4.992862 5.134552 19 H 4.154655 4.434759 3.666481 3.285404 3.021416 20 H 3.080587 3.666486 4.434772 4.964006 3.990313 21 O 3.780925 2.701314 4.162901 5.998407 6.081076 22 O 5.178971 4.162877 2.701306 3.695951 5.101840 23 O 4.124793 2.756124 2.756140 4.611696 5.398116 11 12 13 14 15 11 H 0.000000 12 H 2.497704 0.000000 13 H 4.749128 4.196130 0.000000 14 H 4.122289 2.504525 2.257331 0.000000 15 C 5.134567 4.992874 4.254090 4.819814 0.000000 16 C 3.990092 4.396388 4.546813 4.870362 1.496247 17 C 3.549022 3.542667 4.870364 4.546819 2.303971 18 C 4.556466 3.675558 4.819827 4.254091 2.274095 19 H 3.990342 4.964032 4.861192 5.464094 2.268579 20 H 3.021427 3.285443 5.464095 4.861207 3.379015 21 O 5.101833 3.695962 5.421110 4.399333 3.404490 22 O 6.081093 5.998413 4.399327 5.421089 1.217300 23 O 5.398121 4.611703 4.461154 4.461142 1.410263 16 17 18 19 20 16 C 0.000000 17 C 1.349780 0.000000 18 C 2.303971 1.496247 0.000000 19 H 1.090402 2.216140 3.379015 0.000000 20 H 2.216140 1.090402 2.268578 2.757710 0.000000 21 O 3.505897 2.508249 1.217300 4.565691 2.930366 22 O 2.508249 3.505897 3.404490 2.930366 4.565691 23 O 2.356051 2.356051 1.410263 3.383593 3.383593 21 22 23 21 O 0.000000 22 O 4.445169 0.000000 23 O 2.240664 2.240664 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289173 0.7474194 0.6116991 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5582609859 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.883611658883E-01 A.U. after 11 cycles Convg = 0.6965D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=4.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143904 0.000002243 0.000650027 2 6 0.001143919 -0.000002269 0.000650039 3 6 0.001464887 -0.000005210 0.000835460 4 6 0.000957155 -0.000001019 0.000564636 5 6 0.000957152 0.000000998 0.000564632 6 6 0.001464864 0.000005175 0.000835446 7 1 0.000096974 -0.000005893 0.000011610 8 1 0.000096976 0.000005889 0.000011613 9 1 0.000160604 0.000004977 0.000091210 10 1 0.000069473 0.000000933 0.000040963 11 1 0.000069473 -0.000000935 0.000040963 12 1 0.000160601 -0.000004981 0.000091208 13 1 0.000058228 -0.000002332 0.000068946 14 1 0.000058226 0.000002333 0.000068944 15 6 -0.000881851 0.000005799 -0.000488157 16 6 -0.002186176 -0.000007375 -0.001538089 17 6 -0.002186184 0.000007418 -0.001538094 18 6 -0.000881857 -0.000005779 -0.000488158 19 1 -0.000262137 0.000007436 -0.000176600 20 1 -0.000262140 -0.000007431 -0.000176601 21 8 -0.000512244 -0.000026016 -0.000120969 22 8 -0.000512245 0.000026033 -0.000120981 23 8 -0.000217603 0.000000007 0.000121952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186184 RMS 0.000646915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.42836 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185401 0.760907 1.549684 2 6 0 1.185392 -0.760940 1.549678 3 6 0 1.838949 -1.409022 0.387642 4 6 0 2.413162 -0.724188 -0.614651 5 6 0 2.413178 0.724159 -0.614641 6 6 0 1.838978 1.408991 0.387661 7 1 0 0.120566 1.128100 1.604017 8 1 0 0.120553 -1.128120 1.604019 9 1 0 1.833310 -2.510705 0.400790 10 1 0 2.904765 -1.231714 -1.457833 11 1 0 2.904795 1.231685 -1.457814 12 1 0 1.833363 2.510674 0.400824 13 1 0 1.693507 -1.128935 2.483782 14 1 0 1.693510 1.128887 2.483797 15 6 0 -1.519115 -1.137005 -0.327292 16 6 0 -0.622143 -0.674838 -1.432186 17 6 0 -0.622130 0.674843 -1.432190 18 6 0 -1.519095 1.137032 -0.327298 19 1 0 -0.083013 -1.378942 -2.066645 20 1 0 -0.082989 1.378935 -2.066652 21 8 0 -1.856299 2.222542 0.108267 22 8 0 -1.856339 -2.222507 0.108279 23 8 0 -2.048601 0.000020 0.317358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521848 0.000000 3 C 2.546774 1.482388 0.000000 4 C 2.897801 2.488592 1.342873 0.000000 5 C 2.488592 2.897801 2.425854 1.448347 0.000000 6 C 1.482388 2.546774 2.818013 2.425854 1.342873 7 H 1.127677 2.169165 3.296877 3.689099 3.215848 8 H 2.169165 1.127677 2.123998 3.215854 3.689108 9 H 3.527491 2.191214 1.101776 2.135179 3.439723 10 H 3.996487 3.496140 2.138499 1.100096 2.185879 11 H 3.496140 3.996487 3.393386 2.185879 1.100096 12 H 2.191214 3.527491 3.919722 3.439723 2.135179 13 H 2.168459 1.125234 2.119765 3.206557 3.681318 14 H 1.125234 2.168459 3.294845 3.681327 3.206562 15 C 3.799937 3.313427 3.444085 3.964315 4.359980 16 C 3.770958 3.487995 3.147662 3.143862 3.440747 17 C 3.488001 3.770960 3.702863 3.440735 3.143869 18 C 3.313431 3.799945 4.274341 4.359971 3.964315 19 H 4.389267 3.881825 3.117430 2.961060 3.572439 20 H 3.881837 4.389270 4.182117 3.572422 2.961066 21 O 3.669604 4.497857 5.188561 5.237760 4.582159 22 O 4.497843 3.669596 3.794069 4.582164 5.237769 23 O 3.543493 3.543498 4.135623 4.615240 4.615243 6 7 8 9 10 6 C 0.000000 7 H 2.123997 0.000000 8 H 3.296884 2.256220 0.000000 9 H 3.919722 4.197874 2.508553 0.000000 10 H 3.393386 4.763970 4.139747 2.497662 0.000000 11 H 2.138499 4.139743 4.763980 4.313696 2.463399 12 H 1.101776 2.508557 4.197883 5.021380 4.313696 13 H 3.294837 2.888310 1.802268 2.503535 4.124807 14 H 2.119766 1.802267 2.888302 4.195843 4.751423 15 C 4.274347 3.398413 2.533487 3.695390 4.567035 16 C 3.702877 3.608425 3.158418 3.572038 3.570693 17 C 3.147679 3.158416 3.608437 4.420036 4.009315 18 C 3.444093 2.533485 3.398433 5.007466 5.143889 19 H 4.182133 4.449771 3.684851 3.322863 3.052728 20 H 3.117453 3.684856 4.449784 4.988965 4.014077 21 O 3.794074 2.709809 4.167992 6.008529 6.087059 22 O 5.188565 4.167967 2.709802 3.712429 5.109059 23 O 4.135627 2.762850 2.762865 4.623844 5.404100 11 12 13 14 15 11 H 0.000000 12 H 2.497661 0.000000 13 H 4.751412 4.195834 0.000000 14 H 4.124812 2.503532 2.257822 0.000000 15 C 5.143904 5.007477 4.268858 4.832955 0.000000 16 C 4.009336 4.420059 4.572007 4.893935 1.496312 17 C 3.570704 3.572067 4.893937 4.572013 2.303947 18 C 4.567036 3.695406 4.832969 4.268858 2.274037 19 H 4.014106 4.988990 4.891310 5.491063 2.268539 20 H 3.052739 3.322902 5.491065 4.891325 3.379021 21 O 5.109053 3.712441 5.429235 4.409123 3.404404 22 O 6.087075 6.008535 4.409118 5.429214 1.217274 23 O 5.404106 4.623851 4.468926 4.468914 1.410232 16 17 18 19 20 16 C 0.000000 17 C 1.349681 0.000000 18 C 2.303947 1.496312 0.000000 19 H 1.090395 2.216126 3.379021 0.000000 20 H 2.216126 1.090395 2.268539 2.757877 0.000000 21 O 3.505845 2.508297 1.217274 4.565685 2.930287 22 O 2.508297 3.505845 3.404404 2.930287 4.565685 23 O 2.356082 2.356082 1.410232 3.383569 3.383569 21 22 23 21 O 0.000000 22 O 4.445049 0.000000 23 O 2.240604 2.240604 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266508 0.7418718 0.6086533 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9958081843 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.887838383967E-01 A.U. after 11 cycles Convg = 0.5812D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.70D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045565 0.000001892 0.000586635 2 6 0.001045579 -0.000001916 0.000586647 3 6 0.001342865 -0.000003517 0.000760458 4 6 0.000980358 0.000000545 0.000566361 5 6 0.000980354 -0.000000568 0.000566357 6 6 0.001342845 0.000003485 0.000760446 7 1 0.000088933 -0.000004893 0.000011783 8 1 0.000088935 0.000004889 0.000011785 9 1 0.000142366 0.000003649 0.000080292 10 1 0.000076299 0.000000736 0.000043820 11 1 0.000076298 -0.000000738 0.000043820 12 1 0.000142364 -0.000003652 0.000080290 13 1 0.000054606 -0.000001845 0.000061999 14 1 0.000054604 0.000001845 0.000061997 15 6 -0.000826518 0.000006300 -0.000452453 16 6 -0.002103217 -0.000008498 -0.001458595 17 6 -0.002103223 0.000008540 -0.001458597 18 6 -0.000826524 -0.000006280 -0.000452451 19 1 -0.000255237 0.000008397 -0.000167092 20 1 -0.000255238 -0.000008393 -0.000167092 21 8 -0.000469683 -0.000024559 -0.000107046 22 8 -0.000469681 0.000024575 -0.000107053 23 8 -0.000152649 0.000000005 0.000147689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103223 RMS 0.000612373 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.69368 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193155 0.760905 1.553993 2 6 0 1.193146 -0.760938 1.553987 3 6 0 1.848930 -1.409033 0.393267 4 6 0 2.420818 -0.724186 -0.610268 5 6 0 2.420834 0.724156 -0.610258 6 6 0 1.848959 1.409001 0.393286 7 1 0 0.127964 1.127777 1.604913 8 1 0 0.127951 -1.127798 1.604916 9 1 0 1.845690 -2.510693 0.407772 10 1 0 2.912093 -1.231650 -1.453670 11 1 0 2.912123 1.231621 -1.453651 12 1 0 1.845742 2.510661 0.407806 13 1 0 1.698534 -1.129141 2.489424 14 1 0 1.698537 1.129093 2.489440 15 6 0 -1.525364 -1.136978 -0.330596 16 6 0 -0.638048 -0.674793 -1.443335 17 6 0 -0.638036 0.674798 -1.443339 18 6 0 -1.525343 1.137005 -0.330602 19 1 0 -0.105099 -1.379037 -2.082830 20 1 0 -0.105074 1.379029 -2.082838 21 8 0 -1.858941 2.222489 0.107731 22 8 0 -1.858981 -2.222454 0.107742 23 8 0 -2.049440 0.000020 0.318445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521843 0.000000 3 C 2.546754 1.482346 0.000000 4 C 2.897703 2.488480 1.342816 0.000000 5 C 2.488480 2.897702 2.425826 1.448342 0.000000 6 C 1.482346 2.546754 2.818034 2.425826 1.342816 7 H 1.127750 2.168975 3.296243 3.687001 3.213588 8 H 2.168974 1.127750 2.123430 3.213593 3.687009 9 H 3.527460 2.191179 1.101760 2.135131 3.439684 10 H 3.996381 3.496048 2.138447 1.100090 2.185831 11 H 3.496048 3.996381 3.393308 2.185831 1.100090 12 H 2.191179 3.527460 3.919722 3.439684 2.135131 13 H 2.168574 1.125182 2.120102 3.208392 3.682996 14 H 1.125182 2.168573 3.295245 3.683004 3.208397 15 C 3.813657 3.329167 3.461770 3.977558 4.372014 16 C 3.794537 3.513493 3.177622 3.170663 3.465232 17 C 3.513499 3.794539 3.728334 3.465220 3.170670 18 C 3.329171 3.813666 4.288591 4.372006 3.977558 19 H 4.414895 3.910745 3.154392 2.996252 3.601698 20 H 3.910756 4.414898 4.209812 3.601681 2.996258 21 O 3.680107 4.506409 5.197864 5.245450 4.590967 22 O 4.506396 3.680099 3.806808 4.590972 5.245460 23 O 3.552457 3.552462 4.145880 4.622790 4.622793 6 7 8 9 10 6 C 0.000000 7 H 2.123429 0.000000 8 H 3.296250 2.255575 0.000000 9 H 3.919722 4.197879 2.509218 0.000000 10 H 3.393308 4.761639 4.137291 2.497626 0.000000 11 H 2.138447 4.137286 4.761649 4.313594 2.463271 12 H 1.101760 2.509222 4.197888 5.021354 4.313594 13 H 3.295237 2.888378 1.802523 2.502722 4.126891 14 H 2.120103 1.802523 2.888370 4.195597 4.753308 15 C 4.288598 3.407169 2.545533 3.714335 4.578349 16 C 3.728348 3.623237 3.175500 3.600844 3.593564 17 C 3.177639 3.175497 3.623250 4.443293 4.029649 18 C 3.461779 2.545531 3.407190 5.021430 5.153897 19 H 4.209828 4.465186 3.703634 3.359959 3.085614 20 H 3.154415 3.703639 4.465199 5.013836 4.039158 21 O 3.806813 2.718040 4.172975 6.018083 6.093588 22 O 5.197867 4.172951 2.718032 3.727960 5.116918 23 O 4.145883 2.769102 2.769118 4.635051 5.410565 11 12 13 14 15 11 H 0.000000 12 H 2.497625 0.000000 13 H 4.753298 4.195589 0.000000 14 H 4.126896 2.502718 2.258234 0.000000 15 C 5.153912 5.021441 4.283234 4.845742 0.000000 16 C 4.029669 4.443316 4.597026 4.917352 1.496373 17 C 3.593576 3.600873 4.917355 4.597032 2.303927 18 C 4.578351 3.714350 4.845756 4.283235 2.273983 19 H 4.039186 5.013861 4.921489 5.518104 2.268495 20 H 3.085625 3.359997 5.518106 4.921504 3.379033 21 O 5.116911 3.727971 5.437050 4.418563 3.404324 22 O 6.093604 6.018089 4.418558 5.437029 1.217250 23 O 5.410571 4.635057 4.476100 4.476087 1.410203 16 17 18 19 20 16 C 0.000000 17 C 1.349591 0.000000 18 C 2.303927 1.496373 0.000000 19 H 1.090389 2.216125 3.379033 0.000000 20 H 2.216125 1.090389 2.268495 2.758066 0.000000 21 O 3.505799 2.508340 1.217250 4.565688 2.930198 22 O 2.508340 3.505799 3.404324 2.930198 4.565688 23 O 2.356113 2.356113 1.410203 3.383546 3.383546 21 22 23 21 O 0.000000 22 O 4.444942 0.000000 23 O 2.240549 2.240549 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244688 0.7364059 0.6056154 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4413923388 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.891846326813E-01 A.U. after 11 cycles Convg = 0.6031D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=4.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.82D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000952772 0.000001650 0.000527626 2 6 0.000952786 -0.000001671 0.000527636 3 6 0.001235716 -0.000002355 0.000694662 4 6 0.000995959 0.000001544 0.000565488 5 6 0.000995952 -0.000001567 0.000565484 6 6 0.001235698 0.000002325 0.000694650 7 1 0.000081310 -0.000004072 0.000010948 8 1 0.000081311 0.000004069 0.000010950 9 1 0.000126844 0.000002615 0.000071056 10 1 0.000081870 0.000000591 0.000046189 11 1 0.000081870 -0.000000593 0.000046188 12 1 0.000126842 -0.000002618 0.000071055 13 1 0.000050261 -0.000001411 0.000055839 14 1 0.000050259 0.000001411 0.000055838 15 6 -0.000775519 0.000006756 -0.000420335 16 6 -0.002026885 -0.000009454 -0.001385226 17 6 -0.002026888 0.000009494 -0.001385226 18 6 -0.000775525 -0.000006738 -0.000420336 19 1 -0.000248411 0.000009303 -0.000157957 20 1 -0.000248412 -0.000009298 -0.000157957 21 8 -0.000427856 -0.000023478 -0.000092923 22 8 -0.000427853 0.000023493 -0.000092930 23 8 -0.000092103 0.000000005 0.000169281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026888 RMS 0.000581171 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.95900 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200577 0.760903 1.558065 2 6 0 1.200568 -0.760936 1.558058 3 6 0 1.858616 -1.409035 0.398673 4 6 0 2.428965 -0.724180 -0.605665 5 6 0 2.428981 0.724151 -0.605655 6 6 0 1.858645 1.409004 0.398691 7 1 0 0.135079 1.127498 1.605755 8 1 0 0.135066 -1.127519 1.605757 9 1 0 1.857332 -2.510669 0.414283 10 1 0 2.920274 -1.231592 -1.449071 11 1 0 2.920304 1.231563 -1.449052 12 1 0 1.857384 2.510637 0.414317 13 1 0 1.703355 -1.129310 2.494777 14 1 0 1.703357 1.129263 2.494793 15 6 0 -1.531542 -1.136952 -0.333820 16 6 0 -0.654172 -0.674752 -1.454490 17 6 0 -0.654160 0.674758 -1.454494 18 6 0 -1.531521 1.136979 -0.333826 19 1 0 -0.127644 -1.379136 -2.099120 20 1 0 -0.127619 1.379129 -2.099127 21 8 0 -1.861468 2.222441 0.107254 22 8 0 -1.861508 -2.222405 0.107265 23 8 0 -2.049978 0.000020 0.319720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521839 0.000000 3 C 2.546730 1.482307 0.000000 4 C 2.897608 2.488375 1.342765 0.000000 5 C 2.488375 2.897608 2.425793 1.448331 0.000000 6 C 1.482307 2.546730 2.818039 2.425793 1.342765 7 H 1.127809 2.168807 3.295699 3.685241 3.211699 8 H 2.168807 1.127809 2.122953 3.211704 3.685250 9 H 3.527428 2.191147 1.101745 2.135088 3.439639 10 H 3.996280 3.495959 2.138402 1.100084 2.185783 11 H 3.495959 3.996280 3.393233 2.185783 1.100084 12 H 2.191147 3.527427 3.919704 3.439639 2.135088 13 H 2.168668 1.125138 2.120379 3.209889 3.684363 14 H 1.125138 2.168668 3.295570 3.684372 3.209894 15 C 3.826951 3.344401 3.479044 3.991227 4.384443 16 C 3.817943 3.538777 3.207412 3.198232 3.490456 17 C 3.538783 3.817945 3.753727 3.490444 3.198238 18 C 3.344405 3.826960 4.302532 4.384434 3.991228 19 H 4.440601 3.939705 3.191409 3.032429 3.631884 20 H 3.939716 4.440604 4.237688 3.631868 3.032435 21 O 3.690131 4.514581 5.206877 5.253442 4.600116 22 O 4.514567 3.690123 3.819139 4.600121 5.253451 23 O 3.560695 3.560700 4.155572 4.630522 4.630525 6 7 8 9 10 6 C 0.000000 7 H 2.122952 0.000000 8 H 3.295706 2.255017 0.000000 9 H 3.919704 4.197859 2.509764 0.000000 10 H 3.393233 4.759682 4.135238 2.497593 0.000000 11 H 2.138401 4.135233 4.759693 4.313494 2.463155 12 H 1.101745 2.509768 4.197868 5.021306 4.313494 13 H 3.295562 2.888431 1.802745 2.502063 4.128595 14 H 2.120379 1.802745 2.888423 4.195395 4.754848 15 C 4.302538 3.415744 2.557270 3.732455 4.590360 16 C 3.753741 3.638148 3.192650 3.629126 3.617564 17 C 3.207430 3.192647 3.638161 4.466191 4.051022 18 C 3.479053 2.557268 3.415765 5.034812 5.164531 19 H 4.237703 4.480886 3.722693 3.396717 3.119958 20 H 3.191432 3.722698 4.480899 5.038630 4.065475 21 O 3.819144 2.725913 4.177785 6.027111 6.100619 22 O 5.206880 4.177761 2.725906 3.742610 5.125362 23 O 4.155575 2.774809 2.774825 4.645381 5.417462 11 12 13 14 15 11 H 0.000000 12 H 2.497593 0.000000 13 H 4.754838 4.195386 0.000000 14 H 4.128600 2.502059 2.258574 0.000000 15 C 5.164546 5.034822 4.297159 4.858123 0.000000 16 C 4.051043 4.466213 4.621826 4.940572 1.496432 17 C 3.617576 3.629155 4.940575 4.621832 2.303910 18 C 4.590362 3.732470 4.858136 4.297160 2.273931 19 H 4.065504 5.038655 4.951653 5.545148 2.268450 20 H 3.119969 3.396756 5.545151 4.951667 3.379049 21 O 5.125356 3.742621 5.444490 4.427568 3.404250 22 O 6.100635 6.027117 4.427564 5.444468 1.217228 23 O 5.417467 4.645388 4.482607 4.482595 1.410176 16 17 18 19 20 16 C 0.000000 17 C 1.349510 0.000000 18 C 2.303910 1.496432 0.000000 19 H 1.090384 2.216132 3.379049 0.000000 20 H 2.216132 1.090384 2.268450 2.758266 0.000000 21 O 3.505757 2.508380 1.217228 4.565697 2.930107 22 O 2.508380 3.505757 3.404250 2.930107 4.565697 23 O 2.356144 2.356144 1.410176 3.383523 3.383523 21 22 23 21 O 0.000000 22 O 4.444846 0.000000 23 O 2.240498 2.240498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223705 0.7310305 0.6025928 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8960429227 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895656091244E-01 A.U. after 11 cycles Convg = 0.5782D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=5.76D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.57D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=9.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865905 0.000001498 0.000473031 2 6 0.000865918 -0.000001518 0.000473040 3 6 0.001141477 -0.000001489 0.000636840 4 6 0.001004195 0.000002064 0.000562231 5 6 0.001004192 -0.000002088 0.000562228 6 6 0.001141457 0.000001461 0.000636829 7 1 0.000074154 -0.000003409 0.000009366 8 1 0.000074156 0.000003406 0.000009368 9 1 0.000113663 0.000001846 0.000063254 10 1 0.000086213 0.000000494 0.000048093 11 1 0.000086212 -0.000000496 0.000048093 12 1 0.000113661 -0.000001848 0.000063253 13 1 0.000045452 -0.000001035 0.000050378 14 1 0.000045450 0.000001036 0.000050376 15 6 -0.000728359 0.000007139 -0.000391414 16 6 -0.001955704 -0.000010241 -0.001316737 17 6 -0.001955707 0.000010279 -0.001316738 18 6 -0.000728363 -0.000007121 -0.000391412 19 1 -0.000241618 0.000010126 -0.000149160 20 1 -0.000241618 -0.000010122 -0.000149160 21 8 -0.000387136 -0.000022735 -0.000079106 22 8 -0.000387133 0.000022749 -0.000079111 23 8 -0.000036467 0.000000004 0.000186460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955707 RMS 0.000552762 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.22432 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207651 0.760900 1.561891 2 6 0 1.207642 -0.760934 1.561885 3 6 0 1.868032 -1.409032 0.403878 4 6 0 2.437557 -0.724173 -0.600864 5 6 0 2.437573 0.724143 -0.600854 6 6 0 1.868060 1.409001 0.403896 7 1 0 0.141885 1.127257 1.606470 8 1 0 0.141872 -1.127278 1.606472 9 1 0 1.868322 -2.510639 0.420379 10 1 0 2.929244 -1.231539 -1.444070 11 1 0 2.929274 1.231510 -1.444051 12 1 0 1.868374 2.510607 0.420413 13 1 0 1.707896 -1.129449 2.499862 14 1 0 1.707898 1.129402 2.499877 15 6 0 -1.537643 -1.136928 -0.336968 16 6 0 -0.670502 -0.674715 -1.465640 17 6 0 -0.670490 0.674721 -1.465643 18 6 0 -1.537622 1.136955 -0.336974 19 1 0 -0.150599 -1.379238 -2.115468 20 1 0 -0.150575 1.379231 -2.115475 21 8 0 -1.863866 2.222397 0.106843 22 8 0 -1.863906 -2.222362 0.106854 23 8 0 -2.050211 0.000020 0.321171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521834 0.000000 3 C 2.546705 1.482271 0.000000 4 C 2.897520 2.488278 1.342720 0.000000 5 C 2.488278 2.897520 2.425758 1.448316 0.000000 6 C 1.482271 2.546705 2.818033 2.425758 1.342720 7 H 1.127857 2.168661 3.295235 3.683779 3.210134 8 H 2.168660 1.127857 2.122556 3.210140 3.683788 9 H 3.527394 2.191119 1.101731 2.135047 3.439590 10 H 3.996186 3.495876 2.138361 1.100078 2.185737 11 H 3.495876 3.996186 3.393161 2.185737 1.100078 12 H 2.191119 3.527394 3.919675 3.439590 2.135047 13 H 2.168745 1.125104 2.120604 3.211099 3.685468 14 H 1.125104 2.168745 3.295831 3.685477 3.211105 15 C 3.839799 3.359108 3.495928 4.005274 4.397222 16 C 3.841145 3.563813 3.237046 3.226501 3.516360 17 C 3.563819 3.841147 3.779051 3.516348 3.226508 18 C 3.359112 3.839808 4.316178 4.397213 4.005274 19 H 4.466319 3.968633 3.228446 3.069477 3.662909 20 H 3.968644 4.466323 4.265715 3.662893 3.069483 21 O 3.699643 4.522342 5.215608 5.261689 4.609553 22 O 4.522328 3.699635 3.831069 4.609558 5.261698 23 O 3.568192 3.568197 4.164720 4.638391 4.638393 6 7 8 9 10 6 C 0.000000 7 H 2.122556 0.000000 8 H 3.295242 2.254534 0.000000 9 H 3.919675 4.197819 2.510206 0.000000 10 H 3.393161 4.758054 4.133536 2.497563 0.000000 11 H 2.138361 4.133531 4.758065 4.313398 2.463049 12 H 1.101731 2.510211 4.197828 5.021247 4.313398 13 H 3.295823 2.888471 1.802937 2.501534 4.129977 14 H 2.120604 1.802937 2.888462 4.195229 4.756095 15 C 4.316184 3.424076 2.568623 3.749834 4.603010 16 C 3.779065 3.653071 3.209772 3.656954 3.642621 17 C 3.237063 3.209769 3.653084 4.488782 4.073374 18 C 3.495936 2.568620 3.424096 5.047671 5.175744 19 H 4.265731 4.496763 3.741907 3.433167 3.155634 20 H 3.228468 3.741911 4.496777 5.063358 4.092944 21 O 3.831074 2.733359 4.182368 6.035658 6.108102 22 O 5.215611 4.182342 2.733352 3.756452 5.134334 23 O 4.164723 2.779917 2.779933 4.654907 5.424739 11 12 13 14 15 11 H 0.000000 12 H 2.497563 0.000000 13 H 4.756085 4.195220 0.000000 14 H 4.129982 2.501530 2.258851 0.000000 15 C 5.175758 5.047682 4.310590 4.870059 0.000000 16 C 4.073395 4.488805 4.646371 4.963562 1.496487 17 C 3.642633 3.656982 4.963565 4.646377 2.303895 18 C 4.603012 3.749849 4.870074 4.310590 2.273883 19 H 4.092973 5.063383 4.981734 5.572136 2.268406 20 H 3.155646 3.433205 5.572139 4.981748 3.379068 21 O 5.134327 3.756463 5.451505 4.436074 3.404182 22 O 6.108119 6.035664 4.436070 5.451483 1.217207 23 O 5.424744 4.654913 4.488403 4.488391 1.410151 16 17 18 19 20 16 C 0.000000 17 C 1.349437 0.000000 18 C 2.303895 1.496487 0.000000 19 H 1.090380 2.216147 3.379068 0.000000 20 H 2.216147 1.090380 2.268406 2.758469 0.000000 21 O 3.505721 2.508418 1.217207 4.565712 2.930016 22 O 2.508418 3.505721 3.404182 2.930016 4.565712 23 O 2.356175 2.356175 1.410151 3.383502 3.383502 21 22 23 21 O 0.000000 22 O 4.444759 0.000000 23 O 2.240451 2.240451 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203546 0.7257522 0.5995913 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3605670004 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.899284498390E-01 A.U. after 11 cycles Convg = 0.6040D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.32D-03 Max=4.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.50D-07 Max=9.00D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.22D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785072 0.000001419 0.000422752 2 6 0.000785086 -0.000001437 0.000422762 3 6 0.001058188 -0.000000774 0.000585817 4 6 0.001005452 0.000002205 0.000556756 5 6 0.001005445 -0.000002229 0.000556752 6 6 0.001058173 0.000000749 0.000585808 7 1 0.000067493 -0.000002878 0.000007276 8 1 0.000067495 0.000002875 0.000007277 9 1 0.000102459 0.000001294 0.000056647 10 1 0.000089390 0.000000439 0.000049565 11 1 0.000089390 -0.000000441 0.000049565 12 1 0.000102457 -0.000001296 0.000056646 13 1 0.000040399 -0.000000711 0.000045518 14 1 0.000040397 0.000000711 0.000045517 15 6 -0.000684550 0.000007449 -0.000365268 16 6 -0.001888284 -0.000010874 -0.001252005 17 6 -0.001888286 0.000010910 -0.001252005 18 6 -0.000684552 -0.000007432 -0.000365267 19 1 -0.000234796 0.000010851 -0.000140666 20 1 -0.000234797 -0.000010847 -0.000140666 21 8 -0.000347812 -0.000022290 -0.000065977 22 8 -0.000347807 0.000022303 -0.000065981 23 8 0.000013989 0.000000003 0.000199177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888286 RMS 0.000526611 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.48964 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214367 0.760898 1.565472 2 6 0 1.214359 -0.760931 1.565466 3 6 0 1.877200 -1.409026 0.408902 4 6 0 2.446547 -0.724165 -0.595887 5 6 0 2.446563 0.724134 -0.595876 6 6 0 1.877228 1.408994 0.408920 7 1 0 0.148366 1.127047 1.606999 8 1 0 0.148353 -1.127069 1.607002 9 1 0 1.878744 -2.510607 0.426115 10 1 0 2.938935 -1.231491 -1.438699 11 1 0 2.938965 1.231462 -1.438681 12 1 0 1.878796 2.510575 0.426149 13 1 0 1.712101 -1.129561 2.504700 14 1 0 1.712103 1.129514 2.504715 15 6 0 -1.543662 -1.136906 -0.340044 16 6 0 -0.687023 -0.674682 -1.476770 17 6 0 -0.687011 0.674689 -1.476773 18 6 0 -1.543642 1.136933 -0.340049 19 1 0 -0.173921 -1.379338 -2.131832 20 1 0 -0.173896 1.379332 -2.131840 21 8 0 -1.866123 2.222357 0.106499 22 8 0 -1.866163 -2.222322 0.106510 23 8 0 -2.050144 0.000020 0.322779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521829 0.000000 3 C 2.546678 1.482237 0.000000 4 C 2.897439 2.488189 1.342680 0.000000 5 C 2.488189 2.897438 2.425722 1.448299 0.000000 6 C 1.482237 2.546678 2.818019 2.425722 1.342680 7 H 1.127896 2.168532 3.294840 3.682571 3.208849 8 H 2.168531 1.127896 2.122229 3.208854 3.682580 9 H 3.527361 2.191094 1.101717 2.135009 3.439540 10 H 3.996098 3.495798 2.138324 1.100073 2.185693 11 H 3.495798 3.996098 3.393093 2.185693 1.100073 12 H 2.191094 3.527361 3.919638 3.439540 2.135009 13 H 2.168806 1.125076 2.120785 3.212070 3.686352 14 H 1.125076 2.168806 3.296038 3.686361 3.212075 15 C 3.852191 3.373278 3.512445 4.019649 4.410308 16 C 3.864118 3.588578 3.266536 3.255405 3.542883 17 C 3.588583 3.864121 3.804315 3.542871 3.255412 18 C 3.373282 3.852200 4.329549 4.410300 4.019650 19 H 4.491995 3.997470 3.265472 3.107287 3.694684 20 H 3.997481 4.491998 4.293868 3.694668 3.107293 21 O 3.708623 4.529676 5.224065 5.270148 4.619227 22 O 4.529662 3.708615 3.842611 4.619232 5.270157 23 O 3.574948 3.574954 4.173351 4.646355 4.646358 6 7 8 9 10 6 C 0.000000 7 H 2.122228 0.000000 8 H 3.294848 2.254117 0.000000 9 H 3.919638 4.197764 2.510562 0.000000 10 H 3.393093 4.756707 4.132136 2.497534 0.000000 11 H 2.138324 4.132131 4.756718 4.313306 2.462954 12 H 1.101717 2.510567 4.197773 5.021181 4.313306 13 H 3.296031 2.888497 1.803102 2.501114 4.131091 14 H 2.120785 1.803101 2.888489 4.195095 4.757098 15 C 4.329555 3.432116 2.579535 3.766553 4.616240 16 C 3.804329 3.667933 3.226788 3.684393 3.668658 17 C 3.266553 3.226784 3.667947 4.511118 4.096639 18 C 3.512453 2.579532 3.432137 5.060068 5.187481 19 H 4.293883 4.512726 3.761168 3.469337 3.192517 20 H 3.265494 3.761172 4.512741 5.088034 4.121475 21 O 3.842616 2.740323 4.186679 6.043768 6.115986 22 O 5.224068 4.186654 2.740316 3.769560 5.143771 23 O 4.173354 2.784395 2.784412 4.663699 5.432342 11 12 13 14 15 11 H 0.000000 12 H 2.497534 0.000000 13 H 4.757087 4.195086 0.000000 14 H 4.131095 2.501110 2.259074 0.000000 15 C 5.187496 5.060078 4.323496 4.881528 0.000000 16 C 4.096660 4.511140 4.670633 4.986296 1.496539 17 C 3.668670 3.684421 4.986300 4.670638 2.303884 18 C 4.616242 3.766568 4.881543 4.323496 2.273839 19 H 4.121504 5.088058 5.011676 5.599017 2.268363 20 H 3.192528 3.469375 5.599020 5.011690 3.379089 21 O 5.143765 3.769571 5.458059 4.444035 3.404120 22 O 6.116003 6.043773 4.444031 5.458038 1.217187 23 O 5.432347 4.663705 4.493464 4.493451 1.410127 16 17 18 19 20 16 C 0.000000 17 C 1.349371 0.000000 18 C 2.303884 1.496539 0.000000 19 H 1.090376 2.216165 3.379089 0.000000 20 H 2.216165 1.090376 2.268363 2.758670 0.000000 21 O 3.505689 2.508453 1.217187 4.565730 2.929929 22 O 2.508453 3.505689 3.404120 2.929929 4.565730 23 O 2.356204 2.356204 1.410127 3.383483 3.383483 21 22 23 21 O 0.000000 22 O 4.444680 0.000000 23 O 2.240407 2.240407 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184196 0.7205753 0.5966156 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8355511471 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.902744826957E-01 A.U. after 11 cycles Convg = 0.5557D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.10D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.44D-07 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.83D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710186 0.000001399 0.000376597 2 6 0.000710200 -0.000001415 0.000376607 3 6 0.000984009 -0.000000132 0.000540514 4 6 0.001000192 0.000002070 0.000549188 5 6 0.001000187 -0.000002094 0.000549185 6 6 0.000983994 0.000000108 0.000540506 7 1 0.000061332 -0.000002460 0.000004875 8 1 0.000061333 0.000002457 0.000004877 9 1 0.000092903 0.000000912 0.000051036 10 1 0.000091486 0.000000418 0.000050635 11 1 0.000091485 -0.000000420 0.000050634 12 1 0.000092901 -0.000000914 0.000051035 13 1 0.000035275 -0.000000438 0.000041170 14 1 0.000035273 0.000000438 0.000041169 15 6 -0.000643607 0.000007699 -0.000341480 16 6 -0.001823364 -0.000011371 -0.001190057 17 6 -0.001823365 0.000011406 -0.001190055 18 6 -0.000643611 -0.000007684 -0.000341479 19 1 -0.000227890 0.000011473 -0.000132430 20 1 -0.000227890 -0.000011469 -0.000132430 21 8 -0.000310089 -0.000022078 -0.000053827 22 8 -0.000310085 0.000022090 -0.000053831 23 8 0.000059145 0.000000003 0.000207561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823365 RMS 0.000502223 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 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.75496 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220725 0.760895 1.568810 2 6 0 1.220717 -0.760929 1.568804 3 6 0 1.886147 -1.409016 0.413763 4 6 0 2.455889 -0.724155 -0.590752 5 6 0 2.455905 0.724125 -0.590742 6 6 0 1.886175 1.408984 0.413782 7 1 0 0.154516 1.126866 1.607298 8 1 0 0.154503 -1.126888 1.607301 9 1 0 1.888675 -2.510573 0.431542 10 1 0 2.949277 -1.231448 -1.432993 11 1 0 2.949307 1.231419 -1.432974 12 1 0 1.888727 2.510541 0.431575 13 1 0 1.715929 -1.129650 2.509312 14 1 0 1.715931 1.129603 2.509327 15 6 0 -1.549599 -1.136886 -0.343050 16 6 0 -0.703722 -0.674653 -1.487869 17 6 0 -0.703710 0.674659 -1.487872 18 6 0 -1.549578 1.136913 -0.343056 19 1 0 -0.197566 -1.379434 -2.148175 20 1 0 -0.197542 1.379428 -2.148182 21 8 0 -1.868228 2.222321 0.106224 22 8 0 -1.868268 -2.222286 0.106235 23 8 0 -2.049783 0.000020 0.324525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521824 0.000000 3 C 2.546652 1.482205 0.000000 4 C 2.897363 2.488109 1.342644 0.000000 5 C 2.488109 2.897363 2.425685 1.448280 0.000000 6 C 1.482205 2.546652 2.818001 2.425685 1.342644 7 H 1.127927 2.168418 3.294506 3.681579 3.207799 8 H 2.168417 1.127927 2.121961 3.207804 3.681588 9 H 3.527328 2.191070 1.101703 2.134972 3.439489 10 H 3.996017 3.495726 2.138291 1.100068 2.185651 11 H 3.495726 3.996017 3.393030 2.185651 1.100068 12 H 2.191070 3.527328 3.919599 3.439489 2.134972 13 H 2.168855 1.125054 2.120930 3.212843 3.687055 14 H 1.125053 2.168854 3.296202 3.687064 3.212849 15 C 3.864127 3.386913 3.528621 4.034307 4.423660 16 C 3.886847 3.613053 3.295893 3.284876 3.569966 17 C 3.613058 3.886849 3.829527 3.569954 3.284883 18 C 3.386916 3.864136 4.342665 4.423652 4.034308 19 H 4.517581 4.026166 3.302464 3.145757 3.727126 20 H 4.026177 4.517585 4.322123 3.727110 3.145763 21 O 3.717063 4.536574 5.232258 5.278778 4.629091 22 O 4.536560 3.717056 3.853779 4.629096 5.278787 23 O 3.580977 3.580983 4.181493 4.654379 4.654381 6 7 8 9 10 6 C 0.000000 7 H 2.121960 0.000000 8 H 3.294514 2.253753 0.000000 9 H 3.919599 4.197699 2.510846 0.000000 10 H 3.393030 4.755598 4.130991 2.497504 0.000000 11 H 2.138291 4.130986 4.755608 4.313220 2.462868 12 H 1.101703 2.510850 4.197707 5.021114 4.313220 13 H 3.296194 2.888513 1.803242 2.500784 4.131983 14 H 2.120930 1.803242 2.888504 4.194987 4.757898 15 C 4.342671 3.439830 2.589968 3.782689 4.629990 16 C 3.829540 3.682675 3.243631 3.711504 3.695597 17 C 3.295910 3.243627 3.682689 4.533246 4.120749 18 C 3.528629 2.589964 3.439852 5.072056 5.199693 19 H 4.322138 4.528695 3.780388 3.505256 3.230482 20 H 3.302485 3.780392 4.528710 5.112670 4.150981 21 O 3.853784 2.746769 4.190689 6.051483 6.124221 22 O 5.232261 4.190663 2.746762 3.782005 5.153613 23 O 4.181496 2.788228 2.788245 4.671829 5.440220 11 12 13 14 15 11 H 0.000000 12 H 2.497504 0.000000 13 H 4.757887 4.194978 0.000000 14 H 4.131987 2.500780 2.259253 0.000000 15 C 5.199707 5.072066 4.335861 4.892516 0.000000 16 C 4.120769 4.533267 4.694591 5.008755 1.496588 17 C 3.695609 3.711532 5.008759 4.694596 2.303875 18 C 4.629991 3.782704 4.892530 4.335861 2.273799 19 H 4.151009 5.112694 5.041433 5.625750 2.268325 20 H 3.230493 3.505294 5.625753 5.041446 3.379112 21 O 5.153607 3.782015 5.464131 4.451420 3.404063 22 O 6.124237 6.051488 4.451416 5.464109 1.217169 23 O 5.440225 4.671834 4.497781 4.497768 1.410105 16 17 18 19 20 16 C 0.000000 17 C 1.349312 0.000000 18 C 2.303875 1.496588 0.000000 19 H 1.090374 2.216186 3.379112 0.000000 20 H 2.216186 1.090374 2.268325 2.758863 0.000000 21 O 3.505662 2.508486 1.217169 4.565750 2.929848 22 O 2.508486 3.505662 3.404063 2.929848 4.565750 23 O 2.356233 2.356233 1.410105 3.383467 3.383467 21 22 23 21 O 0.000000 22 O 4.444607 0.000000 23 O 2.240366 2.240366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165640 0.7155022 0.5936689 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3213798956 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906047200671E-01 A.U. after 11 cycles Convg = 0.5307D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.46D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.89D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641008 0.000001432 0.000334315 2 6 0.000641022 -0.000001446 0.000334325 3 6 0.000917313 0.000000487 0.000499982 4 6 0.000988923 0.000001725 0.000539649 5 6 0.000988917 -0.000001748 0.000539646 6 6 0.000917297 -0.000000508 0.000499974 7 1 0.000055663 -0.000002137 0.000002329 8 1 0.000055664 0.000002134 0.000002331 9 1 0.000084693 0.000000658 0.000046235 10 1 0.000092598 0.000000427 0.000051326 11 1 0.000092597 -0.000000429 0.000051326 12 1 0.000084691 -0.000000660 0.000046234 13 1 0.000030220 -0.000000208 0.000037247 14 1 0.000030218 0.000000208 0.000037246 15 6 -0.000605096 0.000007881 -0.000319682 16 6 -0.001759852 -0.000011747 -0.001130085 17 6 -0.001759854 0.000011781 -0.001130085 18 6 -0.000605096 -0.000007866 -0.000319680 19 1 -0.000220856 0.000011989 -0.000124411 20 1 -0.000220856 -0.000011985 -0.000124411 21 8 -0.000274125 -0.000022060 -0.000042833 22 8 -0.000274120 0.000022070 -0.000042835 23 8 0.000099029 0.000000002 0.000211855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759854 RMS 0.000479164 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 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.02029 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226730 0.760892 1.571909 2 6 0 1.226721 -0.760926 1.571903 3 6 0 1.894893 -1.409006 0.418480 4 6 0 2.465541 -0.724145 -0.585478 5 6 0 2.465557 0.724115 -0.585468 6 6 0 1.894921 1.408973 0.418498 7 1 0 0.160334 1.126707 1.607330 8 1 0 0.160322 -1.126729 1.607333 9 1 0 1.898185 -2.510540 0.436703 10 1 0 2.960205 -1.231410 -1.426982 11 1 0 2.960234 1.231380 -1.426963 12 1 0 1.898236 2.510508 0.436736 13 1 0 1.719352 -1.129720 2.513717 14 1 0 1.719354 1.129673 2.513731 15 6 0 -1.555451 -1.136868 -0.345993 16 6 0 -0.720587 -0.674626 -1.498924 17 6 0 -0.720575 0.674633 -1.498927 18 6 0 -1.555431 1.136895 -0.345998 19 1 0 -0.221501 -1.379525 -2.164464 20 1 0 -0.221477 1.379519 -2.164471 21 8 0 -1.870177 2.222288 0.106016 22 8 0 -1.870217 -2.222252 0.106027 23 8 0 -2.049138 0.000020 0.326390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521819 0.000000 3 C 2.546625 1.482176 0.000000 4 C 2.897294 2.488036 1.342612 0.000000 5 C 2.488036 2.897294 2.425649 1.448260 0.000000 6 C 1.482176 2.546625 2.817979 2.425649 1.342612 7 H 1.127951 2.168316 3.294221 3.680766 3.206945 8 H 2.168316 1.127951 2.121742 3.206951 3.680775 9 H 3.527296 2.191048 1.101690 2.134937 3.439439 10 H 3.995942 3.495659 2.138261 1.100063 2.185611 11 H 3.495659 3.995942 3.392971 2.185611 1.100063 12 H 2.191048 3.527296 3.919558 3.439439 2.134937 13 H 2.168893 1.125036 2.121045 3.213456 3.687611 14 H 1.125036 2.168892 3.296329 3.687620 3.213461 15 C 3.875612 3.400021 3.544482 4.049206 4.437241 16 C 3.909319 3.637229 3.325129 3.314853 3.597553 17 C 3.637234 3.909322 3.854695 3.597542 3.314859 18 C 3.400024 3.875622 4.355545 4.437233 4.049207 19 H 4.543044 4.054683 3.339400 3.184795 3.760161 20 H 4.054694 4.543048 4.350463 3.760145 3.184801 21 O 3.724964 4.543036 5.240199 5.287541 4.639102 22 O 4.543022 3.724956 3.864590 4.639106 5.287550 23 O 3.586301 3.586307 4.189178 4.662430 4.662432 6 7 8 9 10 6 C 0.000000 7 H 2.121741 0.000000 8 H 3.294229 2.253435 0.000000 9 H 3.919558 4.197625 2.511071 0.000000 10 H 3.392971 4.754686 4.130057 2.497475 0.000000 11 H 2.138261 4.130052 4.754697 4.313139 2.462790 12 H 1.101690 2.511075 4.197634 5.021048 4.313139 13 H 3.296321 2.888518 1.803362 2.500526 4.132694 14 H 2.121046 1.803362 2.888509 4.194900 4.758534 15 C 4.355550 3.447195 2.599897 3.798314 4.644203 16 C 3.854708 3.697247 3.260250 3.738341 3.723360 17 C 3.325146 3.260246 3.697261 4.555205 4.145638 18 C 3.544490 2.599893 3.447217 5.083686 5.212327 19 H 4.350478 4.544604 3.799494 3.540951 3.269414 20 H 3.339422 3.799497 4.544619 5.137279 4.181380 21 O 3.864595 2.752675 4.194377 6.058842 6.132756 22 O 5.240201 4.194351 2.752669 3.793852 5.163803 23 O 4.189181 2.791415 2.791432 4.679363 5.448325 11 12 13 14 15 11 H 0.000000 12 H 2.497475 0.000000 13 H 4.758523 4.194891 0.000000 14 H 4.132699 2.500522 2.259394 0.000000 15 C 5.212342 5.083696 4.347681 4.903017 0.000000 16 C 4.145658 4.555227 4.718230 5.030925 1.496635 17 C 3.723372 3.738369 5.030929 4.718235 2.303869 18 C 4.644205 3.798329 4.903032 4.347680 2.273763 19 H 4.181408 5.137303 5.070966 5.652301 2.268291 20 H 3.269426 3.540988 5.652304 5.070979 3.379135 21 O 5.163797 3.793862 5.469708 4.458210 3.404011 22 O 6.132772 6.058847 4.458207 5.469686 1.217152 23 O 5.448330 4.679369 4.501359 4.501345 1.410085 16 17 18 19 20 16 C 0.000000 17 C 1.349259 0.000000 18 C 2.303869 1.496635 0.000000 19 H 1.090373 2.216208 3.379135 0.000000 20 H 2.216208 1.090373 2.268291 2.759044 0.000000 21 O 3.505638 2.508518 1.217152 4.565771 2.929775 22 O 2.508518 3.505638 3.404011 2.929775 4.565771 23 O 2.356261 2.356261 1.410085 3.383453 3.383453 21 22 23 21 O 0.000000 22 O 4.444540 0.000000 23 O 2.240327 2.240327 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147862 0.7105337 0.5907537 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8182679045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.909199075792E-01 A.U. after 11 cycles Convg = 0.4387D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.31D-07 Max=8.50D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577239 0.000001504 0.000295625 2 6 0.000577251 -0.000001516 0.000295634 3 6 0.000856653 0.000001091 0.000463395 4 6 0.000972231 0.000001254 0.000528274 5 6 0.000972227 -0.000001277 0.000528272 6 6 0.000856637 -0.000001111 0.000463387 7 1 0.000050473 -0.000001888 -0.000000238 8 1 0.000050474 0.000001885 -0.000000236 9 1 0.000077564 0.000000497 0.000042088 10 1 0.000092813 0.000000459 0.000051657 11 1 0.000092812 -0.000000462 0.000051656 12 1 0.000077562 -0.000000498 0.000042087 13 1 0.000025334 -0.000000011 0.000033680 14 1 0.000025331 0.000000012 0.000033679 15 6 -0.000568636 0.000008002 -0.000299535 16 6 -0.001696874 -0.000012017 -0.001071483 17 6 -0.001696873 0.000012049 -0.001071480 18 6 -0.000568639 -0.000007989 -0.000299534 19 1 -0.000213661 0.000012406 -0.000116573 20 1 -0.000213661 -0.000012402 -0.000116572 21 8 -0.000240020 -0.000022185 -0.000033100 22 8 -0.000240016 0.000022196 -0.000033103 23 8 0.000133780 0.000000002 0.000212420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696874 RMS 0.000457077 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 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.28562 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232390 0.760890 1.574777 2 6 0 1.232381 -0.760924 1.574772 3 6 0 1.903460 -1.408994 0.423067 4 6 0 2.475464 -0.724135 -0.580081 5 6 0 2.475480 0.724104 -0.580070 6 6 0 1.903488 1.408961 0.423085 7 1 0 0.165827 1.126566 1.607072 8 1 0 0.165815 -1.126588 1.607076 9 1 0 1.907334 -2.510509 0.441636 10 1 0 2.971654 -1.231375 -1.420693 11 1 0 2.971684 1.231346 -1.420674 12 1 0 1.907385 2.510476 0.441670 13 1 0 1.722354 -1.129776 2.517932 14 1 0 1.722355 1.129729 2.517946 15 6 0 -1.561219 -1.136851 -0.348875 16 6 0 -0.737607 -0.674603 -1.509924 17 6 0 -0.737595 0.674610 -1.509928 18 6 0 -1.561199 1.136879 -0.348881 19 1 0 -0.245695 -1.379608 -2.180671 20 1 0 -0.245671 1.379604 -2.180678 21 8 0 -1.871965 2.222257 0.105871 22 8 0 -1.872005 -2.222221 0.105882 23 8 0 -2.048221 0.000020 0.328354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521814 0.000000 3 C 2.546599 1.482149 0.000000 4 C 2.897231 2.487970 1.342582 0.000000 5 C 2.487970 2.897231 2.425613 1.448239 0.000000 6 C 1.482149 2.546599 2.817955 2.425613 1.342582 7 H 1.127971 2.168225 3.293979 3.680102 3.206254 8 H 2.168225 1.127970 2.121565 3.206259 3.680112 9 H 3.527266 2.191028 1.101678 2.134903 3.439389 10 H 3.995874 3.495598 2.138233 1.100058 2.185574 11 H 3.495598 3.995874 3.392916 2.185574 1.100058 12 H 2.191028 3.527266 3.919516 3.439389 2.134903 13 H 2.168922 1.125023 2.121137 3.213939 3.688047 14 H 1.125023 2.168921 3.296427 3.688056 3.213944 15 C 3.886658 3.412615 3.560050 4.064309 4.451017 16 C 3.931528 3.661100 3.354254 3.345279 3.625595 17 C 3.661105 3.931531 3.879825 3.625583 3.345286 18 C 3.412619 3.886668 4.368207 4.451008 4.064309 19 H 4.568354 4.082993 3.376267 3.224321 3.793721 20 H 4.083003 4.568358 4.378872 3.793706 3.224327 21 O 3.732332 4.549066 5.247898 5.296405 4.649221 22 O 4.549052 3.732324 3.875059 4.649226 5.296413 23 O 3.590947 3.590953 4.196436 4.670480 4.670482 6 7 8 9 10 6 C 0.000000 7 H 2.121564 0.000000 8 H 3.293987 2.253154 0.000000 9 H 3.919516 4.197547 2.511249 0.000000 10 H 3.392916 4.753937 4.129297 2.497445 0.000000 11 H 2.138233 4.129292 4.753948 4.313063 2.462721 12 H 1.101678 2.511253 4.197555 5.020985 4.313063 13 H 3.296419 2.888515 1.803464 2.500329 4.133260 14 H 2.121138 1.803464 2.888506 4.194831 4.759038 15 C 4.368212 3.454197 2.609310 3.813490 4.658827 16 C 3.879838 3.711613 3.276607 3.764951 3.751877 17 C 3.354270 3.276602 3.711627 4.577033 4.171244 18 C 3.560058 2.609306 3.454219 5.095005 5.225339 19 H 4.378887 4.560401 3.818427 3.576445 3.309211 20 H 3.376288 3.818430 4.560416 5.161873 4.212596 21 O 3.875064 2.758032 4.197729 6.065881 6.141549 22 O 5.247900 4.197703 2.758026 3.805160 5.174287 23 O 4.196438 2.793964 2.793981 4.686363 5.456615 11 12 13 14 15 11 H 0.000000 12 H 2.497445 0.000000 13 H 4.759027 4.194822 0.000000 14 H 4.133265 2.500325 2.259504 0.000000 15 C 5.225353 5.095014 4.358955 4.913035 0.000000 16 C 4.171264 4.577055 4.741542 5.052798 1.496678 17 C 3.751889 3.764978 5.052802 4.741546 2.303864 18 C 4.658829 3.813504 4.913050 4.358954 2.273730 19 H 4.212624 5.161897 5.100245 5.678644 2.268262 20 H 3.309222 3.576482 5.678647 5.100258 3.379159 21 O 5.174281 3.805170 5.474787 4.464400 3.403963 22 O 6.141565 6.065885 4.464397 5.474765 1.217136 23 O 5.456620 4.686368 4.504212 4.504198 1.410066 16 17 18 19 20 16 C 0.000000 17 C 1.349212 0.000000 18 C 2.303864 1.496678 0.000000 19 H 1.090372 2.216230 3.379159 0.000000 20 H 2.216230 1.090372 2.268262 2.759212 0.000000 21 O 3.505618 2.508548 1.217136 4.565793 2.929711 22 O 2.508548 3.505618 3.403963 2.929711 4.565793 23 O 2.356288 2.356288 1.410066 3.383442 3.383442 21 22 23 21 O 0.000000 22 O 4.444478 0.000000 23 O 2.240290 2.240290 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1130848 0.7056693 0.5878713 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3262975064 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912205780734E-01 A.U. after 11 cycles Convg = 0.5058D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.24D-07 Max=8.51D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.29D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518509 0.000001613 0.000260239 2 6 0.000518521 -0.000001624 0.000260248 3 6 0.000800867 0.000001694 0.000430059 4 6 0.000950676 0.000000708 0.000515190 5 6 0.000950670 -0.000000730 0.000515187 6 6 0.000800853 -0.000001713 0.000430052 7 1 0.000045732 -0.000001701 -0.000002729 8 1 0.000045733 0.000001699 -0.000002727 9 1 0.000071311 0.000000399 0.000038473 10 1 0.000092245 0.000000508 0.000051665 11 1 0.000092245 -0.000000511 0.000051665 12 1 0.000071309 -0.000000401 0.000038472 13 1 0.000020688 0.000000154 0.000030402 14 1 0.000020685 -0.000000154 0.000030401 15 6 -0.000533896 0.000008064 -0.000280780 16 6 -0.001633772 -0.000012199 -0.001013819 17 6 -0.001633774 0.000012230 -0.001013820 18 6 -0.000533897 -0.000008051 -0.000280778 19 1 -0.000206295 0.000012736 -0.000108888 20 1 -0.000206296 -0.000012732 -0.000108888 21 8 -0.000207856 -0.000022430 -0.000024638 22 8 -0.000207852 0.000022439 -0.000024640 23 8 0.000163595 0.000000001 0.000209656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633774 RMS 0.000435680 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 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.55094 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237716 0.760887 1.577422 2 6 0 1.237708 -0.760921 1.577416 3 6 0 1.911865 -1.408982 0.427538 4 6 0 2.485624 -0.724125 -0.574572 5 6 0 2.485639 0.724094 -0.574562 6 6 0 1.911892 1.408949 0.427556 7 1 0 0.171003 1.126441 1.606506 8 1 0 0.170991 -1.126463 1.606510 9 1 0 1.916174 -2.510478 0.446376 10 1 0 2.983571 -1.231345 -1.414151 11 1 0 2.983600 1.231315 -1.414132 12 1 0 1.916225 2.510445 0.446409 13 1 0 1.724926 -1.129819 2.521972 14 1 0 1.724926 1.129772 2.521986 15 6 0 -1.566905 -1.136836 -0.351702 16 6 0 -0.754774 -0.674582 -1.520860 17 6 0 -0.754762 0.674589 -1.520864 18 6 0 -1.566884 1.136864 -0.351707 19 1 0 -0.270123 -1.379685 -2.196772 20 1 0 -0.270099 1.379680 -2.196779 21 8 0 -1.873590 2.222228 0.105788 22 8 0 -1.873630 -2.222192 0.105799 23 8 0 -2.047043 0.000020 0.330399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521809 0.000000 3 C 2.546574 1.482123 0.000000 4 C 2.897173 2.487911 1.342555 0.000000 5 C 2.487911 2.897173 2.425579 1.448219 0.000000 6 C 1.482123 2.546574 2.817930 2.425579 1.342555 7 H 1.127986 2.168142 3.293772 3.679561 3.205696 8 H 2.168142 1.127986 2.121423 3.205701 3.679570 9 H 3.527237 2.191008 1.101666 2.134869 3.439340 10 H 3.995811 3.495541 2.138207 1.100053 2.185540 11 H 3.495541 3.995811 3.392865 2.185540 1.100053 12 H 2.191008 3.527237 3.919475 3.439340 2.134869 13 H 2.168944 1.125012 2.121210 3.214317 3.688387 14 H 1.125012 2.168944 3.296503 3.688396 3.214323 15 C 3.897277 3.424713 3.575348 4.079582 4.464957 16 C 3.953471 3.684664 3.383276 3.376106 3.654046 17 C 3.684669 3.953474 3.904924 3.654034 3.376112 18 C 3.424716 3.897287 4.380668 4.464949 4.079582 19 H 4.593491 4.111072 3.413053 3.264266 3.827751 20 H 4.111082 4.593495 4.407339 3.827735 3.264272 21 O 3.739177 4.554672 5.255366 5.305339 4.659416 22 O 4.554658 3.739170 3.885202 4.659421 5.305348 23 O 3.594945 3.594951 4.203293 4.678507 4.678509 6 7 8 9 10 6 C 0.000000 7 H 2.121422 0.000000 8 H 3.293780 2.252904 0.000000 9 H 3.919475 4.197464 2.511389 0.000000 10 H 3.392865 4.753321 4.128680 2.497415 0.000000 11 H 2.138207 4.128675 4.753332 4.312992 2.462659 12 H 1.101666 2.511393 4.197473 5.020924 4.312992 13 H 3.296494 2.888505 1.803550 2.500179 4.133710 14 H 2.121211 1.803550 2.888496 4.194777 4.759436 15 C 4.380673 3.460827 2.618202 3.828271 4.673816 16 C 3.904937 3.725743 3.292671 3.791371 3.781083 17 C 3.383292 3.292666 3.725758 4.598759 4.197511 18 C 3.575356 2.618198 3.460849 5.106049 5.238687 19 H 4.407354 4.576044 3.837142 3.611761 3.349780 20 H 3.413074 3.837144 4.576060 5.186462 4.244564 21 O 3.885207 2.762836 4.200739 6.072629 6.150560 22 O 5.255368 4.200713 2.762830 3.815982 5.185019 23 O 4.203296 2.795890 2.795908 4.692882 5.465052 11 12 13 14 15 11 H 0.000000 12 H 2.497415 0.000000 13 H 4.759425 4.194768 0.000000 14 H 4.133715 2.500175 2.259591 0.000000 15 C 5.238701 5.106059 4.369691 4.922575 0.000000 16 C 4.197531 4.598780 4.764519 5.074368 1.496719 17 C 3.781095 3.791398 5.074372 4.764523 2.303861 18 C 4.673818 3.828285 4.922590 4.369689 2.273700 19 H 4.244592 5.186486 5.129249 5.704759 2.268237 20 H 3.349792 3.611798 5.704762 5.129261 3.379182 21 O 5.185013 3.815991 5.479368 4.469988 3.403919 22 O 6.150576 6.072633 4.469986 5.479346 1.217122 23 O 5.465057 4.692887 4.506360 4.506346 1.410048 16 17 18 19 20 16 C 0.000000 17 C 1.349171 0.000000 18 C 2.303861 1.496719 0.000000 19 H 1.090373 2.216251 3.379182 0.000000 20 H 2.216251 1.090373 2.268237 2.759365 0.000000 21 O 3.505601 2.508577 1.217121 4.565814 2.929656 22 O 2.508577 3.505601 3.403919 2.929656 4.565814 23 O 2.356312 2.356313 1.410048 3.383433 3.383433 21 22 23 21 O 0.000000 22 O 4.444420 0.000000 23 O 2.240255 2.240255 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114586 0.7009076 0.5850223 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8454562692 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.915071064706E-01 A.U. after 11 cycles Convg = 0.5643D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.73D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464454 0.000001751 0.000227877 2 6 0.000464466 -0.000001762 0.000227886 3 6 0.000749003 0.000002289 0.000399404 4 6 0.000924883 0.000000123 0.000500578 5 6 0.000924877 -0.000000145 0.000500577 6 6 0.000748989 -0.000002307 0.000399397 7 1 0.000041416 -0.000001566 -0.000005078 8 1 0.000041417 0.000001564 -0.000005076 9 1 0.000065749 0.000000346 0.000035280 10 1 0.000090987 0.000000572 0.000051375 11 1 0.000090987 -0.000000574 0.000051375 12 1 0.000065746 -0.000000347 0.000035278 13 1 0.000016328 0.000000297 0.000027363 14 1 0.000016326 -0.000000296 0.000027362 15 6 -0.000500628 0.000008083 -0.000263147 16 6 -0.001570138 -0.000012312 -0.000956858 17 6 -0.001570132 0.000012341 -0.000956852 18 6 -0.000500628 -0.000008072 -0.000263145 19 1 -0.000198766 0.000012989 -0.000101348 20 1 -0.000198765 -0.000012986 -0.000101347 21 8 -0.000177654 -0.000022748 -0.000017448 22 8 -0.000177649 0.000022756 -0.000017448 23 8 0.000188729 0.000000001 0.000203995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570138 RMS 0.000414776 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 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.81628 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242720 0.760885 1.579850 2 6 0 1.242712 -0.760919 1.579844 3 6 0 1.920123 -1.408969 0.431905 4 6 0 2.495989 -0.724115 -0.568964 5 6 0 2.496004 0.724084 -0.568954 6 6 0 1.920151 1.408936 0.431923 7 1 0 0.175870 1.126328 1.605622 8 1 0 0.175859 -1.126351 1.605627 9 1 0 1.924749 -2.510449 0.450949 10 1 0 2.995905 -1.231317 -1.407377 11 1 0 2.995934 1.231287 -1.407358 12 1 0 1.924800 2.510416 0.450982 13 1 0 1.727064 -1.129852 2.525849 14 1 0 1.727065 1.129805 2.525864 15 6 0 -1.572508 -1.136823 -0.354476 16 6 0 -0.772077 -0.674563 -1.531722 17 6 0 -0.772065 0.674571 -1.531725 18 6 0 -1.572488 1.136851 -0.354482 19 1 0 -0.294767 -1.379754 -2.212747 20 1 0 -0.294742 1.379750 -2.212754 21 8 0 -1.875050 2.222201 0.105761 22 8 0 -1.875089 -2.222165 0.105772 23 8 0 -2.045618 0.000020 0.332508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521803 0.000000 3 C 2.546550 1.482099 0.000000 4 C 2.897121 2.487857 1.342530 0.000000 5 C 2.487857 2.897121 2.425546 1.448199 0.000000 6 C 1.482099 2.546550 2.817905 2.425546 1.342530 7 H 1.127998 2.168067 3.293593 3.679118 3.205246 8 H 2.168067 1.127998 2.121309 3.205252 3.679128 9 H 3.527210 2.190990 1.101655 2.134837 3.439293 10 H 3.995754 3.495490 2.138182 1.100048 2.185508 11 H 3.495490 3.995754 3.392817 2.185508 1.100048 12 H 2.190990 3.527210 3.919434 3.439293 2.134837 13 H 2.168961 1.125004 2.121268 3.214613 3.688652 14 H 1.125004 2.168960 3.296560 3.688661 3.214619 15 C 3.907482 3.436329 3.590394 4.094997 4.479036 16 C 3.975147 3.707920 3.412203 3.407288 3.682865 17 C 3.707925 3.975150 3.929995 3.682853 3.407295 18 C 3.436332 3.907492 4.392941 4.479029 4.094997 19 H 4.618440 4.138907 3.449751 3.304573 3.862201 20 H 4.138916 4.618445 4.435855 3.862185 3.304579 21 O 3.745513 4.559864 5.262613 5.314321 4.669658 22 O 4.559849 3.745506 3.895034 4.669662 5.314329 23 O 3.598325 3.598331 4.209778 4.686493 4.686495 6 7 8 9 10 6 C 0.000000 7 H 2.121309 0.000000 8 H 3.293602 2.252678 0.000000 9 H 3.919434 4.197380 2.511499 0.000000 10 H 3.392817 4.752814 4.128179 2.497384 0.000000 11 H 2.138182 4.128174 4.752826 4.312926 2.462604 12 H 1.101655 2.511504 4.197389 5.020866 4.312926 13 H 3.296552 2.888489 1.803624 2.500068 4.134068 14 H 2.121269 1.803624 2.888480 4.194735 4.759751 15 C 4.392946 3.467083 2.626575 3.842703 4.689128 16 C 3.930008 3.739617 3.308421 3.817635 3.810922 17 C 3.412218 3.308416 3.739633 4.620407 4.224390 18 C 3.590402 2.626571 3.467105 5.116853 5.252334 19 H 4.435869 4.591502 3.855604 3.646917 3.391043 20 H 3.449771 3.855606 4.591518 5.211056 4.277226 21 O 3.895039 2.767091 4.203406 6.079112 6.159754 22 O 5.262615 4.203378 2.767085 3.826360 5.195958 23 O 4.209780 2.797213 2.797231 4.698968 5.473604 11 12 13 14 15 11 H 0.000000 12 H 2.497384 0.000000 13 H 4.759740 4.194726 0.000000 14 H 4.134073 2.500064 2.259657 0.000000 15 C 5.252348 5.116862 4.379897 4.931647 0.000000 16 C 4.224410 4.620428 4.787158 5.095631 1.496757 17 C 3.810934 3.817661 5.095635 4.787161 2.303860 18 C 4.689130 3.842717 4.931662 4.379895 2.273674 19 H 4.277254 5.211080 5.157960 5.730630 2.268218 20 H 3.391055 3.646953 5.730634 5.157972 3.379205 21 O 5.195952 3.826369 5.483458 4.474981 3.403879 22 O 6.159769 6.079116 4.474978 5.483435 1.217108 23 O 5.473609 4.698973 4.507825 4.507811 1.410032 16 17 18 19 20 16 C 0.000000 17 C 1.349133 0.000000 18 C 2.303860 1.496757 0.000000 19 H 1.090374 2.216271 3.379205 0.000000 20 H 2.216271 1.090374 2.268217 2.759504 0.000000 21 O 3.505586 2.508604 1.217108 4.565835 2.929609 22 O 2.508604 3.505586 3.403879 2.929609 4.565835 23 O 2.356336 2.356336 1.410032 3.383427 3.383427 21 22 23 21 O 0.000000 22 O 4.444366 0.000000 23 O 2.240222 2.240222 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099067 0.6962470 0.5822072 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3756719086 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.917797621086E-01 A.U. after 11 cycles Convg = 0.6354D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.11D-07 Max=8.55D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414708 0.000001918 0.000198275 2 6 0.000414720 -0.000001928 0.000198284 3 6 0.000700337 0.000002882 0.000370974 4 6 0.000895477 -0.000000477 0.000484635 5 6 0.000895473 0.000000457 0.000484633 6 6 0.000700323 -0.000002898 0.000370966 7 1 0.000037494 -0.000001471 -0.000007241 8 1 0.000037495 0.000001469 -0.000007239 9 1 0.000060744 0.000000322 0.000032429 10 1 0.000089136 0.000000645 0.000050824 11 1 0.000089136 -0.000000647 0.000050824 12 1 0.000060742 -0.000000324 0.000032428 13 1 0.000012282 0.000000425 0.000024524 14 1 0.000012279 -0.000000424 0.000024522 15 6 -0.000468628 0.000008048 -0.000246486 16 6 -0.001505765 -0.000012370 -0.000900504 17 6 -0.001505769 0.000012397 -0.000900507 18 6 -0.000468631 -0.000008036 -0.000246486 19 1 -0.000191092 0.000013183 -0.000093942 20 1 -0.000191092 -0.000013180 -0.000093943 21 8 -0.000149434 -0.000023137 -0.000011429 22 8 -0.000149433 0.000023144 -0.000011433 23 8 0.000209497 0.000000001 0.000195892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505769 RMS 0.000394237 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 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.08161 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247413 0.760882 1.582068 2 6 0 1.247405 -0.760916 1.582063 3 6 0 1.928248 -1.408956 0.436179 4 6 0 2.506534 -0.724105 -0.563265 5 6 0 2.506550 0.724074 -0.563255 6 6 0 1.928275 1.408923 0.436197 7 1 0 0.180441 1.126224 1.604413 8 1 0 0.180430 -1.126248 1.604417 9 1 0 1.933095 -2.510422 0.455378 10 1 0 3.008614 -1.231293 -1.400387 11 1 0 3.008643 1.231262 -1.400368 12 1 0 1.933146 2.510389 0.455411 13 1 0 1.728770 -1.129878 2.529573 14 1 0 1.728770 1.129831 2.529588 15 6 0 -1.578030 -1.136811 -0.357201 16 6 0 -0.789511 -0.674546 -1.542500 17 6 0 -0.789499 0.674554 -1.542504 18 6 0 -1.578010 1.136839 -0.357206 19 1 0 -0.319611 -1.379816 -2.228583 20 1 0 -0.319586 1.379813 -2.228590 21 8 0 -1.876343 2.222175 0.105786 22 8 0 -1.876383 -2.222140 0.105797 23 8 0 -2.043955 0.000020 0.334665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521798 0.000000 3 C 2.546526 1.482077 0.000000 4 C 2.897073 2.487809 1.342507 0.000000 5 C 2.487809 2.897073 2.425514 1.448179 0.000000 6 C 1.482077 2.546526 2.817879 2.425514 1.342507 7 H 1.128008 2.167997 3.293439 3.678757 3.204885 8 H 2.167997 1.128008 2.121220 3.204891 3.678767 9 H 3.527183 2.190973 1.101644 2.134805 3.439248 10 H 3.995701 3.495442 2.138160 1.100043 2.185479 11 H 3.495442 3.995701 3.392773 2.185479 1.100043 12 H 2.190973 3.527183 3.919395 3.439248 2.134805 13 H 2.168973 1.124998 2.121315 3.214843 3.688857 14 H 1.124998 2.168972 3.296603 3.688866 3.214849 15 C 3.917286 3.447481 3.605204 4.110530 4.493233 16 C 3.996554 3.730868 3.441038 3.438789 3.712018 17 C 3.730873 3.996557 3.955041 3.712006 3.438796 18 C 3.447483 3.917296 4.405040 4.493226 4.110530 19 H 4.643190 4.166485 3.486355 3.345196 3.897031 20 H 4.166494 4.643194 4.464413 3.897016 3.345202 21 O 3.751351 4.564650 5.269648 5.323327 4.679922 22 O 4.564635 3.751344 3.904566 4.679926 5.323336 23 O 3.601115 3.601122 4.215912 4.694421 4.694423 6 7 8 9 10 6 C 0.000000 7 H 2.121219 0.000000 8 H 3.293447 2.252472 0.000000 9 H 3.919395 4.197294 2.511587 0.000000 10 H 3.392773 4.752396 4.127772 2.497353 0.000000 11 H 2.138160 4.127767 4.752407 4.312864 2.462555 12 H 1.101644 2.511591 4.197303 5.020811 4.312864 13 H 3.296595 2.888467 1.803687 2.499988 4.134352 14 H 2.121315 1.803687 2.888458 4.194703 4.760000 15 C 4.405045 3.472964 2.634433 3.856824 4.704728 16 C 3.955053 3.753218 3.323839 3.843767 3.841343 17 C 3.441053 3.323834 3.753233 4.641996 4.251836 18 C 3.605212 2.634428 3.472987 5.127443 5.266250 19 H 4.464427 4.606750 3.873787 3.681929 3.432936 20 H 3.486376 3.873789 4.606766 5.235664 4.310534 21 O 3.904570 2.770803 4.205728 6.085352 6.169100 22 O 5.269649 4.205700 2.770797 3.836331 5.207068 23 O 4.215914 2.797952 2.797970 4.704660 5.482243 11 12 13 14 15 11 H 0.000000 12 H 2.497353 0.000000 13 H 4.759989 4.194694 0.000000 14 H 4.134357 2.499984 2.259708 0.000000 15 C 5.266264 5.127452 4.389583 4.940257 0.000000 16 C 4.251856 4.642017 4.809454 5.116582 1.496792 17 C 3.841355 3.843793 5.116587 4.809458 2.303860 18 C 4.704730 3.856838 4.940273 4.389581 2.273651 19 H 4.310562 5.235688 5.186365 5.756247 2.268202 20 H 3.432947 3.681965 5.756251 5.186377 3.379227 21 O 5.207062 3.836341 5.487061 4.479383 3.403842 22 O 6.169116 6.085356 4.479381 5.487039 1.217095 23 O 5.482248 4.704664 4.508631 4.508616 1.410017 16 17 18 19 20 16 C 0.000000 17 C 1.349101 0.000000 18 C 2.303860 1.496792 0.000000 19 H 1.090376 2.216289 3.379227 0.000000 20 H 2.216289 1.090376 2.268202 2.759629 0.000000 21 O 3.505574 2.508629 1.217094 4.565855 2.929569 22 O 2.508629 3.505574 3.403842 2.929569 4.565856 23 O 2.356357 2.356357 1.410018 3.383423 3.383423 21 22 23 21 O 0.000000 22 O 4.444315 0.000000 23 O 2.240191 2.240191 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084283 0.6916855 0.5794259 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9168443985 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920387557857E-01 A.U. after 11 cycles Convg = 0.6572D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=8.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368925 0.000002105 0.000171193 2 6 0.000368936 -0.000002112 0.000171202 3 6 0.000654340 0.000003466 0.000344424 4 6 0.000863090 -0.000001065 0.000467578 5 6 0.000863085 0.000001045 0.000467576 6 6 0.000654329 -0.000003481 0.000344418 7 1 0.000033939 -0.000001405 -0.000009192 8 1 0.000033940 0.000001404 -0.000009190 9 1 0.000056182 0.000000319 0.000029852 10 1 0.000086790 0.000000728 0.000050048 11 1 0.000086789 -0.000000729 0.000050048 12 1 0.000056180 -0.000000321 0.000029852 13 1 0.000008563 0.000000539 0.000021849 14 1 0.000008560 -0.000000538 0.000021848 15 6 -0.000437779 0.000007975 -0.000230653 16 6 -0.001440679 -0.000012391 -0.000844824 17 6 -0.001440666 0.000012418 -0.000844814 18 6 -0.000437772 -0.000007965 -0.000230646 19 1 -0.000183314 0.000013330 -0.000086684 20 1 -0.000183313 -0.000013327 -0.000086682 21 8 -0.000123184 -0.000023571 -0.000006505 22 8 -0.000123175 0.000023578 -0.000006502 23 8 0.000226234 0.000000000 0.000185805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440679 RMS 0.000374006 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 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.34694 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251805 0.760879 1.584083 2 6 0 1.251798 -0.760914 1.584078 3 6 0 1.936248 -1.408944 0.440367 4 6 0 2.517238 -0.724096 -0.557482 5 6 0 2.517253 0.724065 -0.557472 6 6 0 1.936276 1.408910 0.440385 7 1 0 0.184724 1.126129 1.602873 8 1 0 0.184713 -1.126153 1.602877 9 1 0 1.941241 -2.510396 0.459681 10 1 0 3.021662 -1.231271 -1.393195 11 1 0 3.021691 1.231240 -1.393176 12 1 0 1.941291 2.510363 0.459714 13 1 0 1.730046 -1.129897 2.533152 14 1 0 1.730046 1.129850 2.533166 15 6 0 -1.583472 -1.136801 -0.359878 16 6 0 -0.807068 -0.674532 -1.553188 17 6 0 -0.807056 0.674540 -1.553191 18 6 0 -1.583451 1.136829 -0.359884 19 1 0 -0.344646 -1.379872 -2.244265 20 1 0 -0.344621 1.379868 -2.244272 21 8 0 -1.877469 2.222152 0.105861 22 8 0 -1.877509 -2.222116 0.105872 23 8 0 -2.042067 0.000020 0.336857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521794 0.000000 3 C 2.546504 1.482056 0.000000 4 C 2.897029 2.487765 1.342485 0.000000 5 C 2.487765 2.897029 2.425484 1.448161 0.000000 6 C 1.482056 2.546504 2.817854 2.425484 1.342485 7 H 1.128017 2.167933 3.293304 3.678463 3.204597 8 H 2.167932 1.128017 2.121150 3.204602 3.678473 9 H 3.527158 2.190956 1.101633 2.134774 3.439204 10 H 3.995653 3.495398 2.138139 1.100039 2.185451 11 H 3.495398 3.995653 3.392733 2.185451 1.100039 12 H 2.190956 3.527158 3.919357 3.439204 2.134774 13 H 2.168981 1.124994 2.121352 3.215021 3.689014 14 H 1.124994 2.168981 3.296635 3.689023 3.215027 15 C 3.926700 3.458180 3.619791 4.126160 4.507528 16 C 4.017690 3.753509 3.469785 3.470576 3.741475 17 C 3.753512 4.017694 3.980062 3.741464 3.470582 18 C 3.458182 3.926710 4.416973 4.507521 4.126160 19 H 4.667732 4.193799 3.522864 3.386097 3.932211 20 H 4.193808 4.667736 4.493008 3.932196 3.386103 21 O 3.756703 4.569039 5.276475 5.332340 4.690188 22 O 4.569024 3.756696 3.913807 4.690192 5.332349 23 O 3.603342 3.603349 4.221716 4.702281 4.702283 6 7 8 9 10 6 C 0.000000 7 H 2.121150 0.000000 8 H 3.293312 2.252282 0.000000 9 H 3.919357 4.197208 2.511657 0.000000 10 H 3.392733 4.752049 4.127442 2.497322 0.000000 11 H 2.138139 4.127437 4.752061 4.312806 2.462511 12 H 1.101633 2.511661 4.197217 5.020759 4.312806 13 H 3.296627 2.888441 1.803740 2.499933 4.134579 14 H 2.121353 1.803740 2.888432 4.194680 4.760197 15 C 4.416977 3.478471 2.641780 3.870664 4.720585 16 C 3.980075 3.766530 3.338913 3.869786 3.872303 17 C 3.469800 3.338907 3.766546 4.663540 4.279813 18 C 3.619798 2.641774 3.478494 5.137840 5.280407 19 H 4.493022 4.621768 3.891670 3.716811 3.475404 20 H 3.522884 3.891672 4.621785 5.260293 4.344449 21 O 3.913811 2.773978 4.207707 6.091366 6.178574 22 O 5.276476 4.207679 2.773972 3.845925 5.218319 23 O 4.221717 2.798127 2.798146 4.709991 5.490947 11 12 13 14 15 11 H 0.000000 12 H 2.497322 0.000000 13 H 4.760185 4.194670 0.000000 14 H 4.134584 2.499928 2.259747 0.000000 15 C 5.280421 5.137848 4.398758 4.948415 0.000000 16 C 4.279832 4.663561 4.831405 5.137220 1.496825 17 C 3.872315 3.869812 5.137225 4.831408 2.303861 18 C 4.720587 3.870677 4.948431 4.398755 2.273630 19 H 4.344477 5.260317 5.214455 5.781600 2.268190 20 H 3.475415 3.716847 5.781604 5.214466 3.379248 21 O 5.218313 3.845934 5.490186 4.483202 3.403808 22 O 6.178590 6.091370 4.483200 5.490163 1.217082 23 O 5.490952 4.709995 4.508798 4.508783 1.410004 16 17 18 19 20 16 C 0.000000 17 C 1.349072 0.000000 18 C 2.303861 1.496825 0.000000 19 H 1.090379 2.216306 3.379248 0.000000 20 H 2.216306 1.090379 2.268190 2.759740 0.000000 21 O 3.505563 2.508653 1.217082 4.565874 2.929537 22 O 2.508653 3.505563 3.403808 2.929537 4.565875 23 O 2.356377 2.356377 1.410004 3.383420 3.383420 21 22 23 21 O 0.000000 22 O 4.444268 0.000000 23 O 2.240161 2.240161 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070231 0.6872211 0.5766783 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4688703781 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.922842795720E-01 A.U. after 11 cycles Convg = 0.5932D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326804 0.000002310 0.000146416 2 6 0.000326816 -0.000002318 0.000146424 3 6 0.000610633 0.000004048 0.000319484 4 6 0.000828355 -0.000001643 0.000449654 5 6 0.000828351 0.000001625 0.000449653 6 6 0.000610621 -0.000004062 0.000319478 7 1 0.000030721 -0.000001369 -0.000010923 8 1 0.000030721 0.000001367 -0.000010921 9 1 0.000051986 0.000000330 0.000027504 10 1 0.000084033 0.000000817 0.000049084 11 1 0.000084033 -0.000000819 0.000049084 12 1 0.000051985 -0.000000331 0.000027504 13 1 0.000005165 0.000000642 0.000019317 14 1 0.000005162 -0.000000641 0.000019315 15 6 -0.000407997 0.000007871 -0.000215538 16 6 -0.001375018 -0.000012392 -0.000789945 17 6 -0.001375030 0.000012417 -0.000789953 18 6 -0.000408007 -0.000007862 -0.000215546 19 1 -0.000175475 0.000013446 -0.000079581 20 1 -0.000175476 -0.000013442 -0.000079582 21 8 -0.000098845 -0.000024037 -0.000002547 22 8 -0.000098850 0.000024043 -0.000002556 23 8 0.000239312 0.000000000 0.000174173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375030 RMS 0.000354076 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 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.61227 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255906 0.760877 1.585899 2 6 0 1.255898 -0.760912 1.585894 3 6 0 1.944133 -1.408931 0.444475 4 6 0 2.528082 -0.724088 -0.551621 5 6 0 2.528097 0.724056 -0.551611 6 6 0 1.944160 1.408898 0.444493 7 1 0 0.188728 1.126041 1.600999 8 1 0 0.188717 -1.126064 1.601004 9 1 0 1.949208 -2.510372 0.463873 10 1 0 3.035020 -1.231252 -1.385812 11 1 0 3.035049 1.231220 -1.385793 12 1 0 1.949258 2.510338 0.463906 13 1 0 1.730894 -1.129911 2.536589 14 1 0 1.730894 1.129865 2.536603 15 6 0 -1.588833 -1.136792 -0.362509 16 6 0 -0.824743 -0.674519 -1.563777 17 6 0 -0.824731 0.674527 -1.563781 18 6 0 -1.588812 1.136820 -0.362515 19 1 0 -0.369864 -1.379921 -2.259784 20 1 0 -0.369839 1.379918 -2.259791 21 8 0 -1.878427 2.222130 0.105980 22 8 0 -1.878467 -2.222094 0.105991 23 8 0 -2.039961 0.000020 0.339073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521789 0.000000 3 C 2.546482 1.482036 0.000000 4 C 2.896989 2.487725 1.342466 0.000000 5 C 2.487725 2.896989 2.425456 1.448144 0.000000 6 C 1.482036 2.546482 2.817829 2.425456 1.342466 7 H 1.128025 2.167872 3.293186 3.678223 3.204367 8 H 2.167872 1.128025 2.121098 3.204373 3.678232 9 H 3.527135 2.190940 1.101623 2.134744 3.439163 10 H 3.995609 3.495358 2.138119 1.100034 2.185426 11 H 3.495358 3.995609 3.392695 2.185426 1.100034 12 H 2.190940 3.527135 3.919321 3.439163 2.134744 13 H 2.168987 1.124991 2.121383 3.215158 3.689134 14 H 1.124991 2.168987 3.296658 3.689143 3.215164 15 C 3.935731 3.468437 3.634161 4.141868 4.521905 16 C 4.038554 3.775839 3.498444 3.502621 3.771210 17 C 3.775843 4.038558 4.005059 3.771199 3.502627 18 C 3.468440 3.935742 4.428745 4.521898 4.141869 19 H 4.692060 4.220843 3.559276 3.427248 3.967714 20 H 4.220852 4.692064 4.521637 3.967699 3.427254 21 O 3.761577 4.573038 5.283100 5.341344 4.700437 22 O 4.573023 3.761570 3.922763 4.700441 5.341352 23 O 3.605027 3.605034 4.227204 4.710062 4.710064 6 7 8 9 10 6 C 0.000000 7 H 2.121097 0.000000 8 H 3.293194 2.252105 0.000000 9 H 3.919321 4.197123 2.511713 0.000000 10 H 3.392695 4.751762 4.127175 2.497292 0.000000 11 H 2.138119 4.127169 4.751773 4.312751 2.462472 12 H 1.101623 2.511718 4.197132 5.020710 4.312752 13 H 3.296650 2.888412 1.803786 2.499897 4.134760 14 H 2.121383 1.803786 2.888403 4.194663 4.760352 15 C 4.428750 3.483604 2.648619 3.884246 4.736674 16 C 4.005071 3.779543 3.353630 3.895706 3.903766 17 C 3.498459 3.353624 3.779559 4.685051 4.308288 18 C 3.634168 2.648614 3.483628 5.148060 5.294783 19 H 4.521651 4.636541 3.909238 3.751576 3.518404 20 H 3.559296 3.909239 4.636559 5.284949 4.378940 21 O 3.922768 2.776621 4.209345 6.097167 6.188154 22 O 5.283101 4.209317 2.776616 3.855163 5.229684 23 O 4.227206 2.797756 2.797775 4.714988 5.499699 11 12 13 14 15 11 H 0.000000 12 H 2.497292 0.000000 13 H 4.760341 4.194653 0.000000 14 H 4.134765 2.499893 2.259776 0.000000 15 C 5.294797 5.148068 4.407426 4.956125 0.000000 16 C 4.308307 4.685071 4.853006 5.157538 1.496855 17 C 3.903778 3.895732 5.157543 4.853009 2.303862 18 C 4.736676 3.884259 4.956141 4.407424 2.273612 19 H 4.378967 5.284972 5.242222 5.806681 2.268182 20 H 3.518415 3.751611 5.806685 5.242233 3.379268 21 O 5.229678 3.855172 5.492835 4.486443 3.403778 22 O 6.188169 6.097171 4.486442 5.492812 1.217070 23 O 5.499703 4.714992 4.508345 4.508330 1.409991 16 17 18 19 20 16 C 0.000000 17 C 1.349046 0.000000 18 C 2.303862 1.496855 0.000000 19 H 1.090382 2.216322 3.379268 0.000000 20 H 2.216322 1.090382 2.268182 2.759839 0.000000 21 O 3.505554 2.508675 1.217070 4.565892 2.929510 22 O 2.508675 3.505554 3.403778 2.929510 4.565892 23 O 2.356394 2.356394 1.409991 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.444223 0.000000 23 O 2.240133 2.240133 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1056911 0.6828521 0.5739644 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0316639663 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925165383865E-01 A.U. after 11 cycles Convg = 0.5727D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.85D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288057 0.000002533 0.000123747 2 6 0.000288068 -0.000002539 0.000123755 3 6 0.000568965 0.000004630 0.000295966 4 6 0.000791903 -0.000002203 0.000431118 5 6 0.000791898 0.000002185 0.000431117 6 6 0.000568955 -0.000004643 0.000295961 7 1 0.000027818 -0.000001350 -0.000012432 8 1 0.000027819 0.000001349 -0.000012430 9 1 0.000048087 0.000000350 0.000025341 10 1 0.000080951 0.000000912 0.000047973 11 1 0.000080950 -0.000000914 0.000047972 12 1 0.000048085 -0.000000351 0.000025340 13 1 0.000002083 0.000000742 0.000016909 14 1 0.000002081 -0.000000741 0.000016908 15 6 -0.000379290 0.000007732 -0.000201122 16 6 -0.001309134 -0.000012379 -0.000736124 17 6 -0.001309115 0.000012403 -0.000736111 18 6 -0.000379277 -0.000007724 -0.000201109 19 1 -0.000167628 0.000013541 -0.000072655 20 1 -0.000167626 -0.000013539 -0.000072653 21 8 -0.000076396 -0.000024537 0.000000549 22 8 -0.000076384 0.000024541 0.000000555 23 8 0.000249132 0.000000001 0.000161423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309134 RMS 0.000334486 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 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.87761 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259721 0.760875 1.587518 2 6 0 1.259714 -0.760909 1.587513 3 6 0 1.951906 -1.408919 0.448509 4 6 0 2.539050 -0.724080 -0.545686 5 6 0 2.539066 0.724047 -0.545676 6 6 0 1.951933 1.408886 0.448527 7 1 0 0.192461 1.125957 1.598788 8 1 0 0.192450 -1.125981 1.598794 9 1 0 1.957014 -2.510349 0.467964 10 1 0 3.048663 -1.231235 -1.378245 11 1 0 3.048692 1.231203 -1.378226 12 1 0 1.957064 2.510315 0.467997 13 1 0 1.731316 -1.129922 2.539889 14 1 0 1.731316 1.129876 2.539902 15 6 0 -1.594113 -1.136784 -0.365096 16 6 0 -0.842531 -0.674507 -1.574262 17 6 0 -0.842519 0.674516 -1.574265 18 6 0 -1.594092 1.136813 -0.365102 19 1 0 -0.395262 -1.379965 -2.275133 20 1 0 -0.395237 1.379963 -2.275140 21 8 0 -1.879215 2.222109 0.106142 22 8 0 -1.879254 -2.222073 0.106153 23 8 0 -2.037646 0.000020 0.341301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521784 0.000000 3 C 2.546462 1.482018 0.000000 4 C 2.896952 2.487689 1.342448 0.000000 5 C 2.487689 2.896952 2.425429 1.448127 0.000000 6 C 1.482018 2.546462 2.817805 2.425429 1.342448 7 H 1.128032 2.167815 3.293082 3.678028 3.204187 8 H 2.167815 1.128032 2.121060 3.204193 3.678038 9 H 3.527112 2.190925 1.101613 2.134715 3.439123 10 H 3.995568 3.495320 2.138101 1.100030 2.185403 11 H 3.495320 3.995568 3.392660 2.185403 1.100030 12 H 2.190926 3.527112 3.919286 3.439123 2.134715 13 H 2.168991 1.124988 2.121407 3.215262 3.689223 14 H 1.124988 2.168991 3.296675 3.689233 3.215268 15 C 3.944386 3.478259 3.648323 4.157640 4.536349 16 C 4.059142 3.797857 3.527016 3.534900 3.801202 17 C 3.797860 4.059146 4.030028 3.801191 3.534906 18 C 3.478262 3.944396 4.440362 4.536342 4.157640 19 H 4.716168 4.247613 3.595590 3.468626 4.003520 20 H 4.247621 4.716173 4.550297 4.003504 3.468631 21 O 3.765979 4.576651 5.289524 5.350324 4.710653 22 O 4.576635 3.765973 3.931440 4.710657 5.350332 23 O 3.606187 3.606195 4.232391 4.717755 4.717757 6 7 8 9 10 6 C 0.000000 7 H 2.121059 0.000000 8 H 3.293090 2.251938 0.000000 9 H 3.919286 4.197038 2.511759 0.000000 10 H 3.392660 4.751523 4.126959 2.497262 0.000000 11 H 2.138101 4.126954 4.751535 4.312701 2.462438 12 H 1.101613 2.511764 4.197048 5.020663 4.312701 13 H 3.296667 2.888380 1.803825 2.499877 4.134904 14 H 2.121408 1.803825 2.888370 4.194651 4.760475 15 C 4.440367 3.488364 2.654955 3.897585 4.752973 16 C 4.030040 3.792245 3.367981 3.921537 3.935703 17 C 3.527030 3.367974 3.792262 4.706532 4.337235 18 C 3.648329 2.654949 3.488388 5.158114 5.309358 19 H 4.550312 4.651057 3.926477 3.786233 3.561903 20 H 3.595609 3.926478 4.651074 5.309636 4.413980 21 O 3.931444 2.778738 4.210643 6.102764 6.197819 22 O 5.289525 4.210614 2.778732 3.864061 5.241142 23 O 4.232392 2.796853 2.796872 4.719672 5.508481 11 12 13 14 15 11 H 0.000000 12 H 2.497262 0.000000 13 H 4.760463 4.194642 0.000000 14 H 4.134910 2.499873 2.259798 0.000000 15 C 5.309372 5.158123 4.415593 4.963389 0.000000 16 C 4.337254 4.706553 4.874251 5.177531 1.496882 17 C 3.935715 3.921562 5.177536 4.874253 2.303865 18 C 4.752975 3.897598 4.963406 4.415590 2.273597 19 H 4.414007 5.309659 5.269658 5.831484 2.268176 20 H 3.561914 3.786267 5.831488 5.269668 3.379288 21 O 5.241136 3.864070 5.495013 4.489108 3.403750 22 O 6.197834 6.102767 4.489108 5.494990 1.217059 23 O 5.508486 4.719676 4.507287 4.507271 1.409980 16 17 18 19 20 16 C 0.000000 17 C 1.349024 0.000000 18 C 2.303865 1.496882 0.000000 19 H 1.090386 2.216337 3.379288 0.000000 20 H 2.216337 1.090386 2.268176 2.759928 0.000000 21 O 3.505546 2.508694 1.217059 4.565909 2.929488 22 O 2.508694 3.505546 3.403750 2.929488 4.565909 23 O 2.356410 2.356410 1.409980 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.444182 0.000000 23 O 2.240107 2.240107 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044323 0.6785771 0.5712841 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6051719809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927357729653E-01 A.U. after 11 cycles Convg = 0.6267D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.81D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.84D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252430 0.000002773 0.000103014 2 6 0.000252441 -0.000002778 0.000103022 3 6 0.000529207 0.000005215 0.000273744 4 6 0.000754284 -0.000002746 0.000412205 5 6 0.000754281 0.000002730 0.000412205 6 6 0.000529196 -0.000005228 0.000273739 7 1 0.000025203 -0.000001352 -0.000013724 8 1 0.000025204 0.000001350 -0.000013722 9 1 0.000044457 0.000000377 0.000023342 10 1 0.000077631 0.000001013 0.000046756 11 1 0.000077631 -0.000001015 0.000046756 12 1 0.000044455 -0.000000378 0.000023342 13 1 -0.000000696 0.000000835 0.000014611 14 1 -0.000000698 -0.000000834 0.000014609 15 6 -0.000351620 0.000007573 -0.000187341 16 6 -0.001243356 -0.000012371 -0.000683577 17 6 -0.001243371 0.000012393 -0.000683586 18 6 -0.000351630 -0.000007565 -0.000187351 19 1 -0.000159824 0.000013629 -0.000065922 20 1 -0.000159825 -0.000013625 -0.000065924 21 8 -0.000055737 -0.000025059 0.000002935 22 8 -0.000055743 0.000025065 0.000002925 23 8 0.000256081 -0.000000001 0.000147940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243371 RMS 0.000315298 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.14294 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263255 0.760872 1.588943 2 6 0 1.263248 -0.760907 1.588938 3 6 0 1.959572 -1.408907 0.452472 4 6 0 2.550130 -0.724072 -0.539679 5 6 0 2.550146 0.724040 -0.539669 6 6 0 1.959599 1.408874 0.452489 7 1 0 0.195927 1.125878 1.596237 8 1 0 0.195916 -1.125902 1.596243 9 1 0 1.964671 -2.510327 0.471964 10 1 0 3.062572 -1.231219 -1.370499 11 1 0 3.062600 1.231187 -1.370480 12 1 0 1.964721 2.510293 0.471997 13 1 0 1.731313 -1.129930 2.543051 14 1 0 1.731311 1.129883 2.543065 15 6 0 -1.599309 -1.136777 -0.367638 16 6 0 -0.860426 -0.674497 -1.584634 17 6 0 -0.860414 0.674507 -1.584638 18 6 0 -1.599289 1.136806 -0.367643 19 1 0 -0.420838 -1.380004 -2.290305 20 1 0 -0.420813 1.380003 -2.290312 21 8 0 -1.879829 2.222090 0.106343 22 8 0 -1.879869 -2.222054 0.106354 23 8 0 -2.035128 0.000020 0.343535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521780 0.000000 3 C 2.546442 1.482001 0.000000 4 C 2.896919 2.487656 1.342431 0.000000 5 C 2.487656 2.896919 2.425404 1.448112 0.000000 6 C 1.482001 2.546442 2.817781 2.425404 1.342431 7 H 1.128039 2.167761 3.292990 3.677870 3.204047 8 H 2.167760 1.128039 2.121034 3.204053 3.677880 9 H 3.527091 2.190911 1.101604 2.134687 3.439085 10 H 3.995531 3.495286 2.138084 1.100026 2.185382 11 H 3.495286 3.995531 3.392628 2.185382 1.100026 12 H 2.190911 3.527091 3.919252 3.439085 2.134687 13 H 2.168994 1.124987 2.121427 3.215340 3.689289 14 H 1.124987 2.168993 3.296686 3.689299 3.215345 15 C 3.952665 3.487650 3.662277 4.173461 4.550848 16 C 4.079448 3.819557 3.555496 3.567392 3.831430 17 C 3.819561 4.079453 4.054966 3.831420 3.567399 18 C 3.487652 3.952675 4.451824 4.550840 4.173461 19 H 4.740051 4.274102 3.631805 3.510212 4.039613 20 H 4.274111 4.740056 4.578986 4.039598 3.510218 21 O 3.769912 4.579879 5.295748 5.359269 4.720823 22 O 4.579864 3.769906 3.939837 4.720827 5.359277 23 O 3.606837 3.606844 4.237284 4.725354 4.725356 6 7 8 9 10 6 C 0.000000 7 H 2.121034 0.000000 8 H 3.292998 2.251781 0.000000 9 H 3.919252 4.196955 2.511798 0.000000 10 H 3.392628 4.751325 4.126786 2.497233 0.000000 11 H 2.138084 4.126781 4.751337 4.312653 2.462407 12 H 1.101604 2.511802 4.196965 5.020619 4.312653 13 H 3.296678 2.888345 1.803859 2.499871 4.135019 14 H 2.121428 1.803859 2.888335 4.194645 4.760572 15 C 4.451828 3.492748 2.660786 3.910694 4.769464 16 C 4.054978 3.804626 3.381953 3.947283 3.968086 17 C 3.555510 3.381946 3.804643 4.727989 4.366631 18 C 3.662283 2.660779 3.492773 5.168010 5.324116 19 H 4.579000 4.665303 3.943375 3.820787 3.605873 20 H 3.631825 3.943375 4.665321 5.334357 4.449551 21 O 3.939841 2.780329 4.211600 6.108161 6.207555 22 O 5.295749 4.211571 2.780324 3.872630 5.252673 23 O 4.237285 2.795429 2.795449 4.724059 5.517283 11 12 13 14 15 11 H 0.000000 12 H 2.497233 0.000000 13 H 4.760560 4.194635 0.000000 14 H 4.135025 2.499866 2.259813 0.000000 15 C 5.324129 5.168019 4.423257 4.970209 0.000000 16 C 4.366650 4.728009 4.895132 5.197191 1.496907 17 C 3.968098 3.947308 5.197197 4.895134 2.303867 18 C 4.769466 3.910707 4.970226 4.423253 2.273584 19 H 4.449578 5.334380 5.296756 5.856001 2.268172 20 H 3.605885 3.820821 5.856006 5.296766 3.379306 21 O 5.252667 3.872638 5.496720 4.491199 3.403725 22 O 6.207570 6.108164 4.491199 5.496696 1.217049 23 O 5.517287 4.724062 4.505634 4.505618 1.409969 16 17 18 19 20 16 C 0.000000 17 C 1.349004 0.000000 18 C 2.303867 1.496907 0.000000 19 H 1.090390 2.216351 3.379306 0.000000 20 H 2.216351 1.090390 2.268172 2.760007 0.000000 21 O 3.505539 2.508712 1.217049 4.565924 2.929470 22 O 2.508712 3.505539 3.403725 2.929470 4.565924 23 O 2.356424 2.356424 1.409969 3.383417 3.383418 21 22 23 21 O 0.000000 22 O 4.444144 0.000000 23 O 2.240083 2.240083 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032475 0.6743953 0.5686378 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1893825258 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929422745347E-01 A.U. after 11 cycles Convg = 0.5954D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.67D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.77D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219720 0.000003024 0.000084071 2 6 0.000219729 -0.000003029 0.000084079 3 6 0.000491264 0.000005811 0.000252722 4 6 0.000716090 -0.000003278 0.000393184 5 6 0.000716086 0.000003263 0.000393183 6 6 0.000491255 -0.000005822 0.000252719 7 1 0.000022862 -0.000001364 -0.000014814 8 1 0.000022863 0.000001362 -0.000014812 9 1 0.000041042 0.000000409 0.000021477 10 1 0.000074127 0.000001121 0.000045462 11 1 0.000074127 -0.000001122 0.000045462 12 1 0.000041041 -0.000000410 0.000021477 13 1 -0.000003192 0.000000930 0.000012415 14 1 -0.000003195 -0.000000929 0.000012414 15 6 -0.000325065 0.000007383 -0.000174221 16 6 -0.001178192 -0.000012366 -0.000632621 17 6 -0.001178169 0.000012388 -0.000632607 18 6 -0.000325053 -0.000007376 -0.000174205 19 1 -0.000152121 0.000013715 -0.000059410 20 1 -0.000152119 -0.000013714 -0.000059407 21 8 -0.000036833 -0.000025613 0.000004681 22 8 -0.000036821 0.000025616 0.000004690 23 8 0.000260555 0.000000000 0.000134061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178192 RMS 0.000296597 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.40828 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266510 0.760870 1.590172 2 6 0 1.266503 -0.760905 1.590167 3 6 0 1.967131 -1.408896 0.456366 4 6 0 2.561312 -0.724065 -0.533602 5 6 0 2.561327 0.724032 -0.533592 6 6 0 1.967158 1.408862 0.456383 7 1 0 0.199129 1.125803 1.593342 8 1 0 0.199118 -1.125827 1.593348 9 1 0 1.972186 -2.510306 0.475878 10 1 0 3.076730 -1.231206 -1.362577 11 1 0 3.076759 1.231173 -1.362559 12 1 0 1.972236 2.510272 0.475910 13 1 0 1.730882 -1.129935 2.546076 14 1 0 1.730881 1.129889 2.546090 15 6 0 -1.604422 -1.136772 -0.370135 16 6 0 -0.878426 -0.674488 -1.594890 17 6 0 -0.878413 0.674498 -1.594893 18 6 0 -1.604401 1.136801 -0.370140 19 1 0 -0.446591 -1.380040 -2.305294 20 1 0 -0.446566 1.380039 -2.305300 21 8 0 -1.880268 2.222073 0.106582 22 8 0 -1.880308 -2.222037 0.106593 23 8 0 -2.032412 0.000020 0.345766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521775 0.000000 3 C 2.546423 1.481984 0.000000 4 C 2.896888 2.487626 1.342416 0.000000 5 C 2.487626 2.896888 2.425380 1.448098 0.000000 6 C 1.481984 2.546423 2.817758 2.425380 1.342416 7 H 1.128046 2.167709 3.292908 3.677745 3.203943 8 H 2.167709 1.128046 2.121020 3.203949 3.677755 9 H 3.527070 2.190898 1.101594 2.134660 3.439050 10 H 3.995496 3.495255 2.138069 1.100021 2.185363 11 H 3.495254 3.995496 3.392599 2.185363 1.100021 12 H 2.190898 3.527070 3.919220 3.439050 2.134660 13 H 2.168994 1.124986 2.121443 3.215395 3.689335 14 H 1.124986 2.168994 3.296693 3.689345 3.215401 15 C 3.960568 3.496608 3.676023 4.189317 4.565388 16 C 4.099466 3.840934 3.583880 3.600081 3.861879 17 C 3.840937 4.099470 4.079867 3.861868 3.600087 18 C 3.496610 3.960579 4.463130 4.565381 4.189318 19 H 4.763703 4.300307 3.667922 3.551995 4.075980 20 H 4.300314 4.763708 4.607699 4.075965 3.552001 21 O 3.773376 4.582723 5.301770 5.368165 4.730932 22 O 4.582707 3.773370 3.947952 4.730936 5.368173 23 O 3.606983 3.606991 4.241889 4.732852 4.732854 6 7 8 9 10 6 C 0.000000 7 H 2.121019 0.000000 8 H 3.292917 2.251630 0.000000 9 H 3.919220 4.196873 2.511830 0.000000 10 H 3.392599 4.751161 4.126651 2.497205 0.000000 11 H 2.138069 4.126646 4.751173 4.312609 2.462379 12 H 1.101594 2.511835 4.196883 5.020578 4.312609 13 H 3.296685 2.888308 1.803887 2.499875 4.135110 14 H 2.121444 1.803887 2.888298 4.194642 4.760646 15 C 4.463134 3.496752 2.666110 3.923577 4.786130 16 C 4.079879 3.816673 3.395536 3.972945 4.000895 17 C 3.583894 3.395528 3.816690 4.749420 4.396457 18 C 3.676029 2.666103 3.496777 5.177752 5.339042 19 H 4.607713 4.679269 3.959921 3.855243 3.650295 20 H 3.667941 3.959920 4.679287 5.359113 4.485636 21 O 3.947956 2.781394 4.212215 6.113362 6.217346 22 O 5.301771 4.212185 2.781390 3.880874 5.264260 23 O 4.241890 2.793493 2.793514 4.728158 5.526091 11 12 13 14 15 11 H 0.000000 12 H 2.497205 0.000000 13 H 4.760634 4.194632 0.000000 14 H 4.135115 2.499870 2.259823 0.000000 15 C 5.339056 5.177760 4.430416 4.976581 0.000000 16 C 4.396476 4.749440 4.915640 5.216509 1.496930 17 C 4.000906 3.972970 5.216514 4.915641 2.303870 18 C 4.786132 3.923590 4.976597 4.430412 2.273572 19 H 4.485663 5.359137 5.323508 5.880225 2.268169 20 H 3.650306 3.855277 5.880229 5.323517 3.379324 21 O 5.264254 3.880883 5.497953 4.492712 3.403702 22 O 6.217361 6.113365 4.492712 5.497929 1.217038 23 O 5.526096 4.728161 4.503392 4.503376 1.409960 16 17 18 19 20 16 C 0.000000 17 C 1.348986 0.000000 18 C 2.303870 1.496930 0.000000 19 H 1.090394 2.216364 3.379324 0.000000 20 H 2.216364 1.090394 2.268169 2.760079 0.000000 21 O 3.505533 2.508728 1.217038 4.565938 2.929454 22 O 2.508728 3.505533 3.403702 2.929454 4.565938 23 O 2.356436 2.356436 1.409960 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.444109 0.000000 23 O 2.240061 2.240061 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021372 0.6703060 0.5660259 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7843309964 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931363921052E-01 A.U. after 11 cycles Convg = 0.7667D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.13D-07 Max=9.95D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189730 0.000003292 0.000066786 2 6 0.000189739 -0.000003296 0.000066793 3 6 0.000455128 0.000006421 0.000232848 4 6 0.000677773 -0.000003807 0.000374262 5 6 0.000677771 0.000003793 0.000374263 6 6 0.000455120 -0.000006431 0.000232844 7 1 0.000020774 -0.000001390 -0.000015714 8 1 0.000020774 0.000001389 -0.000015713 9 1 0.000037839 0.000000445 0.000019740 10 1 0.000070515 0.000001235 0.000044133 11 1 0.000070515 -0.000001236 0.000044133 12 1 0.000037838 -0.000000446 0.000019740 13 1 -0.000005425 0.000001022 0.000010314 14 1 -0.000005427 -0.000001022 0.000010313 15 6 -0.000299632 0.000007177 -0.000161726 16 6 -0.001114018 -0.000012381 -0.000583463 17 6 -0.001114037 0.000012399 -0.000583474 18 6 -0.000299642 -0.000007170 -0.000161743 19 1 -0.000144563 0.000013812 -0.000053129 20 1 -0.000144564 -0.000013807 -0.000053132 21 8 -0.000019567 -0.000026189 0.000005930 22 8 -0.000019574 0.000026193 0.000005915 23 8 0.000262931 -0.000000002 0.000120082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114037 RMS 0.000278470 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.67362 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269487 0.760868 1.591205 2 6 0 1.269480 -0.760903 1.591200 3 6 0 1.974584 -1.408885 0.460192 4 6 0 2.572584 -0.724059 -0.527457 5 6 0 2.572599 0.724026 -0.527447 6 6 0 1.974610 1.408851 0.460210 7 1 0 0.202069 1.125730 1.590097 8 1 0 0.202059 -1.125755 1.590104 9 1 0 1.979565 -2.510287 0.479709 10 1 0 3.091125 -1.231193 -1.354481 11 1 0 3.091153 1.231161 -1.354462 12 1 0 1.979615 2.510252 0.479741 13 1 0 1.730022 -1.129938 2.548961 14 1 0 1.730020 1.129892 2.548975 15 6 0 -1.609446 -1.136767 -0.372586 16 6 0 -0.896524 -0.674480 -1.605021 17 6 0 -0.896512 0.674491 -1.605025 18 6 0 -1.609425 1.136796 -0.372592 19 1 0 -0.472521 -1.380073 -2.320094 20 1 0 -0.472496 1.380072 -2.320101 21 8 0 -1.880527 2.222057 0.106858 22 8 0 -1.880567 -2.222020 0.106869 23 8 0 -2.029501 0.000020 0.347990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521771 0.000000 3 C 2.546406 1.481969 0.000000 4 C 2.896860 2.487599 1.342402 0.000000 5 C 2.487599 2.896861 2.425358 1.448084 0.000000 6 C 1.481969 2.546406 2.817737 2.425358 1.342402 7 H 1.128054 2.167660 3.292836 3.677648 3.203869 8 H 2.167660 1.128054 2.121015 3.203875 3.677658 9 H 3.527051 2.190885 1.101585 2.134635 3.439016 10 H 3.995465 3.495225 2.138055 1.100017 2.185345 11 H 3.495225 3.995465 3.392572 2.185345 1.100017 12 H 2.190885 3.527051 3.919189 3.439016 2.134635 13 H 2.168994 1.124985 2.121457 3.215431 3.689364 14 H 1.124985 2.168994 3.296697 3.689374 3.215437 15 C 3.968091 3.505131 3.689558 4.205198 4.579960 16 C 4.119186 3.861978 3.612162 3.632948 3.892531 17 C 3.861981 4.119190 4.104725 3.892521 3.632954 18 C 3.505133 3.968102 4.474276 4.579953 4.205198 19 H 4.787116 4.326218 3.703936 3.593962 4.112611 20 H 4.326226 4.787121 4.636433 4.112596 3.593969 21 O 3.776367 4.585179 5.307585 5.377002 4.740968 22 O 4.585163 3.776361 3.955782 4.740972 5.377010 23 O 3.606631 3.606639 4.246209 4.740241 4.740242 6 7 8 9 10 6 C 0.000000 7 H 2.121015 0.000000 8 H 3.292845 2.251485 0.000000 9 H 3.919189 4.196793 2.511859 0.000000 10 H 3.392572 4.751028 4.126548 2.497178 0.000000 11 H 2.138055 4.126542 4.751041 4.312568 2.462354 12 H 1.101585 2.511863 4.196803 5.020539 4.312568 13 H 3.296688 2.888269 1.803911 2.499888 4.135180 14 H 2.121457 1.803911 2.888259 4.194643 4.760703 15 C 4.474280 3.500372 2.670922 3.936237 4.802957 16 C 4.104736 3.828374 3.408718 3.998521 4.034109 17 C 3.612177 3.408710 3.828392 4.770822 4.426697 18 C 3.689564 2.670915 3.500398 5.187339 5.354124 19 H 4.636447 4.692943 3.976102 3.889603 3.695151 20 H 3.703955 3.976101 4.692962 5.383904 4.522225 21 O 3.955786 2.781931 4.212484 6.118366 6.227180 22 O 5.307586 4.212455 2.781926 3.888795 5.275888 23 O 4.246210 2.791049 2.791070 4.731976 5.534898 11 12 13 14 15 11 H 0.000000 12 H 2.497178 0.000000 13 H 4.760691 4.194633 0.000000 14 H 4.135185 2.499884 2.259829 0.000000 15 C 5.354138 5.187347 4.437063 4.982499 0.000000 16 C 4.426716 4.770841 4.935763 5.235473 1.496951 17 C 4.034121 3.998546 5.235479 4.935764 2.303873 18 C 4.802959 3.936250 4.982516 4.437059 2.273563 19 H 4.522251 5.383927 5.349903 5.904146 2.268167 20 H 3.695163 3.889636 5.904151 5.349913 3.379341 21 O 5.275883 3.888803 5.498709 4.493641 3.403681 22 O 6.227194 6.118369 4.493641 5.498685 1.217029 23 O 5.534903 4.731979 4.500565 4.500548 1.409951 16 17 18 19 20 16 C 0.000000 17 C 1.348971 0.000000 18 C 2.303873 1.496951 0.000000 19 H 1.090398 2.216376 3.379341 0.000000 20 H 2.216376 1.090398 2.268167 2.760144 0.000000 21 O 3.505527 2.508742 1.217029 4.565952 2.929440 22 O 2.508742 3.505527 3.403682 2.929440 4.565952 23 O 2.356447 2.356447 1.409951 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.444077 0.000000 23 O 2.240041 2.240041 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011026 0.6663092 0.5634492 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3900993797 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933185334735E-01 A.U. after 11 cycles Convg = 0.7537D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.63D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162301 0.000003572 0.000051048 2 6 0.000162310 -0.000003575 0.000051054 3 6 0.000420804 0.000007054 0.000214097 4 6 0.000639770 -0.000004334 0.000355643 5 6 0.000639769 0.000004320 0.000355643 6 6 0.000420797 -0.000007064 0.000214094 7 1 0.000018927 -0.000001426 -0.000016441 8 1 0.000018927 0.000001425 -0.000016439 9 1 0.000034828 0.000000486 0.000018116 10 1 0.000066844 0.000001354 0.000042792 11 1 0.000066844 -0.000001356 0.000042792 12 1 0.000034827 -0.000000486 0.000018116 13 1 -0.000007411 0.000001116 0.000008301 14 1 -0.000007413 -0.000001115 0.000008300 15 6 -0.000275413 0.000006951 -0.000149932 16 6 -0.001051349 -0.000012409 -0.000536378 17 6 -0.001051330 0.000012429 -0.000536366 18 6 -0.000275404 -0.000006947 -0.000149912 19 1 -0.000137201 0.000013916 -0.000047109 20 1 -0.000137200 -0.000013914 -0.000047106 21 8 -0.000003901 -0.000026792 0.000006716 22 8 -0.000003893 0.000026795 0.000006728 23 8 0.000263564 0.000000001 0.000106241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051349 RMS 0.000261005 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.93895 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272184 0.760866 1.592040 2 6 0 1.272177 -0.760901 1.592035 3 6 0 1.981928 -1.408875 0.463952 4 6 0 2.583939 -0.724053 -0.521243 5 6 0 2.583955 0.724019 -0.521233 6 6 0 1.981954 1.408841 0.463969 7 1 0 0.204748 1.125660 1.586499 8 1 0 0.204738 -1.125685 1.586506 9 1 0 1.986810 -2.510268 0.483460 10 1 0 3.105744 -1.231182 -1.346209 11 1 0 3.105773 1.231149 -1.346190 12 1 0 1.986859 2.510234 0.483493 13 1 0 1.728728 -1.129939 2.551703 14 1 0 1.728726 1.129893 2.551717 15 6 0 -1.614379 -1.136763 -0.374992 16 6 0 -0.914717 -0.674474 -1.615024 17 6 0 -0.914705 0.674484 -1.615027 18 6 0 -1.614358 1.136792 -0.374997 19 1 0 -0.498628 -1.380102 -2.334702 20 1 0 -0.498603 1.380102 -2.334708 21 8 0 -1.880602 2.222042 0.107169 22 8 0 -1.880641 -2.222006 0.107180 23 8 0 -2.026395 0.000020 0.350202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521767 0.000000 3 C 2.546389 1.481954 0.000000 4 C 2.896835 2.487574 1.342389 0.000000 5 C 2.487574 2.896835 2.425338 1.448072 0.000000 6 C 1.481954 2.546389 2.817716 2.425338 1.342389 7 H 1.128062 2.167614 3.292772 3.677576 3.203822 8 H 2.167613 1.128062 2.121020 3.203828 3.677587 9 H 3.527033 2.190873 1.101577 2.134610 3.438983 10 H 3.995436 3.495199 2.138042 1.100013 2.185329 11 H 3.495199 3.995436 3.392546 2.185329 1.100013 12 H 2.190873 3.527033 3.919160 3.438983 2.134610 13 H 2.168993 1.124985 2.121467 3.215452 3.689378 14 H 1.124985 2.168993 3.296698 3.689389 3.215458 15 C 3.975230 3.513213 3.702876 4.221089 4.594551 16 C 4.138598 3.882680 3.640335 3.665980 3.923374 17 C 3.882682 4.138602 4.129530 3.923363 3.665986 18 C 3.513215 3.975241 4.485257 4.594544 4.221090 19 H 4.810283 4.351830 3.739846 3.636105 4.149496 20 H 4.351838 4.810288 4.665182 4.149481 3.636110 21 O 3.778880 4.587242 5.313190 5.385768 4.750918 22 O 4.587226 3.778873 3.963320 4.750922 5.385776 23 O 3.605783 3.605791 4.250244 4.747514 4.747515 6 7 8 9 10 6 C 0.000000 7 H 2.121019 0.000000 8 H 3.292781 2.251346 0.000000 9 H 3.919160 4.196715 2.511883 0.000000 10 H 3.392547 4.750922 4.126474 2.497152 0.000000 11 H 2.138042 4.126468 4.750935 4.312529 2.462331 12 H 1.101577 2.511888 4.196725 5.020502 4.312529 13 H 3.296689 2.888228 1.803932 2.499909 4.135232 14 H 2.121468 1.803932 2.888218 4.194648 4.760744 15 C 4.485261 3.503602 2.675216 3.948672 4.819932 16 C 4.129542 3.839718 3.421485 4.024007 4.067714 17 C 3.640348 3.421477 3.839736 4.792190 4.457335 18 C 3.702882 2.675208 3.503628 5.196769 5.369350 19 H 4.665196 4.706315 3.991907 3.923865 3.740428 20 H 3.739865 3.991906 4.706334 5.408727 4.559304 21 O 3.963324 2.781933 4.212405 6.123171 6.237043 22 O 5.313190 4.212375 2.781929 3.896391 5.287543 23 O 4.250245 2.788099 2.788120 4.735517 5.543693 11 12 13 14 15 11 H 0.000000 12 H 2.497152 0.000000 13 H 4.760732 4.194637 0.000000 14 H 4.135238 2.499904 2.259832 0.000000 15 C 5.369364 5.196777 4.443192 4.987955 0.000000 16 C 4.457355 4.792210 4.955489 5.254070 1.496970 17 C 4.067725 4.024032 5.254077 4.955489 2.303877 18 C 4.819933 3.948685 4.987973 4.443187 2.273555 19 H 4.559331 5.408750 5.375933 5.927754 2.268166 20 H 3.740439 3.923898 5.927759 5.375942 3.379357 21 O 5.287537 3.896399 5.498980 4.493979 3.403663 22 O 6.237058 6.123174 4.493980 5.498956 1.217020 23 O 5.543697 4.735520 4.497151 4.497134 1.409943 16 17 18 19 20 16 C 0.000000 17 C 1.348958 0.000000 18 C 2.303877 1.496970 0.000000 19 H 1.090403 2.216388 3.379357 0.000000 20 H 2.216388 1.090403 2.268166 2.760204 0.000000 21 O 3.505522 2.508755 1.217020 4.565964 2.929428 22 O 2.508755 3.505522 3.403663 2.929428 4.565964 23 O 2.356456 2.356456 1.409943 3.383419 3.383419 21 22 23 21 O 0.000000 22 O 4.444048 0.000000 23 O 2.240023 2.240023 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001448 0.6624052 0.5609085 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0068108205 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934891612450E-01 A.U. after 11 cycles Convg = 0.7130D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-07 Max=9.34D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137305 0.000003865 0.000036766 2 6 0.000137313 -0.000003867 0.000036772 3 6 0.000388317 0.000007712 0.000196449 4 6 0.000602439 -0.000004865 0.000337496 5 6 0.000602437 0.000004852 0.000337496 6 6 0.000388310 -0.000007722 0.000196448 7 1 0.000017308 -0.000001469 -0.000017008 8 1 0.000017308 0.000001468 -0.000017006 9 1 0.000032000 0.000000530 0.000016600 10 1 0.000063157 0.000001481 0.000041467 11 1 0.000063157 -0.000001483 0.000041467 12 1 0.000031999 -0.000000530 0.000016600 13 1 -0.000009170 0.000001211 0.000006376 14 1 -0.000009172 -0.000001211 0.000006375 15 6 -0.000252417 0.000006710 -0.000138780 16 6 -0.000990505 -0.000012462 -0.000491507 17 6 -0.000990525 0.000012478 -0.000491518 18 6 -0.000252427 -0.000006700 -0.000138802 19 1 -0.000130068 0.000014038 -0.000041350 20 1 -0.000130071 -0.000014034 -0.000041354 21 8 0.000010271 -0.000027428 0.000007152 22 8 0.000010264 0.000027428 0.000007135 23 8 0.000262769 -0.000000003 0.000092725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990525 RMS 0.000244279 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.20429 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274599 0.760864 1.592673 2 6 0 1.274592 -0.760899 1.592668 3 6 0 1.989160 -1.408865 0.467644 4 6 0 2.595369 -0.724047 -0.514961 5 6 0 2.595384 0.724014 -0.514951 6 6 0 1.989186 1.408831 0.467662 7 1 0 0.207165 1.125593 1.582541 8 1 0 0.207155 -1.125618 1.582549 9 1 0 1.993919 -2.510251 0.487133 10 1 0 3.120579 -1.231172 -1.337761 11 1 0 3.120607 1.231139 -1.337743 12 1 0 1.993968 2.510216 0.487165 13 1 0 1.726996 -1.129939 2.554298 14 1 0 1.726993 1.129893 2.554311 15 6 0 -1.619216 -1.136760 -0.377349 16 6 0 -0.933001 -0.674468 -1.624892 17 6 0 -0.932989 0.674478 -1.624895 18 6 0 -1.619196 1.136789 -0.377355 19 1 0 -0.524913 -1.380130 -2.349111 20 1 0 -0.524889 1.380130 -2.349118 21 8 0 -1.880486 2.222028 0.107514 22 8 0 -1.880526 -2.221992 0.107525 23 8 0 -2.023097 0.000020 0.352399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521764 0.000000 3 C 2.546373 1.481940 0.000000 4 C 2.896812 2.487551 1.342378 0.000000 5 C 2.487551 2.896812 2.425319 1.448061 0.000000 6 C 1.481940 2.546373 2.817696 2.425319 1.342378 7 H 1.128071 2.167569 3.292716 3.677527 3.203799 8 H 2.167569 1.128071 2.121033 3.203806 3.677537 9 H 3.527015 2.190861 1.101568 2.134586 3.438953 10 H 3.995410 3.495174 2.138030 1.100010 2.185314 11 H 3.495174 3.995410 3.392523 2.185314 1.100010 12 H 2.190861 3.527015 3.919133 3.438953 2.134586 13 H 2.168991 1.124985 2.121475 3.215458 3.689380 14 H 1.124985 2.168991 3.296696 3.689391 3.215465 15 C 3.981976 3.520847 3.715970 4.236980 4.609151 16 C 4.157691 3.903028 3.668388 3.699162 3.954392 17 C 3.903030 4.157696 4.154274 3.954382 3.699168 18 C 3.520849 3.981987 4.496066 4.609144 4.236980 19 H 4.833194 4.377133 3.775646 3.678412 4.186624 20 H 4.377141 4.833199 4.693941 4.186610 3.678418 21 O 3.780907 4.588906 5.318576 5.394453 4.760770 22 O 4.588890 3.780901 3.970558 4.760774 5.394460 23 O 3.604436 3.604444 4.253992 4.754662 4.754664 6 7 8 9 10 6 C 0.000000 7 H 2.121033 0.000000 8 H 3.292725 2.251211 0.000000 9 H 3.919133 4.196638 2.511906 0.000000 10 H 3.392523 4.750841 4.126426 2.497127 0.000000 11 H 2.138030 4.126420 4.750853 4.312493 2.462311 12 H 1.101568 2.511911 4.196648 5.020467 4.312493 13 H 3.296687 2.888186 1.803949 2.499937 4.135269 14 H 2.121475 1.803949 2.888176 4.194655 4.760771 15 C 4.496070 3.506434 2.678984 3.960878 4.837041 16 C 4.154286 3.850691 3.433827 4.049396 4.101691 17 C 3.668402 3.433818 3.850710 4.813518 4.488358 18 C 3.715977 2.678976 3.506461 5.206039 5.384708 19 H 4.693954 4.719373 4.007324 3.958026 3.786110 20 H 3.775665 4.007323 4.719392 5.433578 4.596865 21 O 3.970562 2.781396 4.211973 6.127773 6.246925 22 O 5.318576 4.211942 2.781393 3.903655 5.299210 23 O 4.253992 2.784643 2.784664 4.738780 5.552465 11 12 13 14 15 11 H 0.000000 12 H 2.497127 0.000000 13 H 4.760758 4.194644 0.000000 14 H 4.135274 2.499932 2.259832 0.000000 15 C 5.384722 5.206047 4.448791 4.992942 0.000000 16 C 4.488377 4.813537 4.974803 5.272288 1.496986 17 C 4.101703 4.049420 5.272295 4.974803 2.303880 18 C 4.837043 3.960890 4.992959 4.448786 2.273549 19 H 4.596891 5.433601 5.401585 5.951038 2.268165 20 H 3.786122 3.958059 5.951043 5.401593 3.379373 21 O 5.299204 3.903663 5.498760 4.493716 3.403647 22 O 6.246939 6.127775 4.493718 5.498736 1.217011 23 O 5.552470 4.738782 4.493147 4.493129 1.409936 16 17 18 19 20 16 C 0.000000 17 C 1.348946 0.000000 18 C 2.303880 1.496986 0.000000 19 H 1.090407 2.216400 3.379373 0.000000 20 H 2.216400 1.090407 2.268165 2.760260 0.000000 21 O 3.505517 2.508765 1.217011 4.565975 2.929416 22 O 2.508765 3.505517 3.403647 2.929416 4.565975 23 O 2.356463 2.356463 1.409936 3.383419 3.383419 21 22 23 21 O 0.000000 22 O 4.444021 0.000000 23 O 2.240006 2.240006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992650 0.6585946 0.5584049 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6346192782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936487852671E-01 A.U. after 11 cycles Convg = 0.8604D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.49D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.68D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114627 0.000004171 0.000023861 2 6 0.000114634 -0.000004174 0.000023867 3 6 0.000357685 0.000008397 0.000179898 4 6 0.000566066 -0.000005394 0.000319955 5 6 0.000566064 0.000005382 0.000319956 6 6 0.000357680 -0.000008404 0.000179896 7 1 0.000015907 -0.000001521 -0.000017426 8 1 0.000015907 0.000001520 -0.000017424 9 1 0.000029355 0.000000577 0.000015190 10 1 0.000059497 0.000001615 0.000040179 11 1 0.000059497 -0.000001616 0.000040179 12 1 0.000029354 -0.000000578 0.000015190 13 1 -0.000010715 0.000001309 0.000004535 14 1 -0.000010717 -0.000001308 0.000004534 15 6 -0.000230734 0.000006443 -0.000128381 16 6 -0.000931904 -0.000012531 -0.000449034 17 6 -0.000931883 0.000012550 -0.000449022 18 6 -0.000230723 -0.000006443 -0.000128357 19 1 -0.000123202 0.000014173 -0.000035877 20 1 -0.000123201 -0.000014172 -0.000035873 21 8 0.000022990 -0.000028087 0.000007236 22 8 0.000022999 0.000028091 0.000007252 23 8 0.000260818 0.000000001 0.000079665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931904 RMS 0.000228356 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.46962 # 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 1.276729 0.760862 1.593102 2 6 0 1.276723 -0.760898 1.593098 3 6 0 1.996277 -1.408856 0.471269 4 6 0 2.606864 -0.724042 -0.508610 5 6 0 2.606880 0.724008 -0.508600 6 6 0 1.996304 1.408821 0.471287 7 1 0 0.209320 1.125528 1.578221 8 1 0 0.209310 -1.125553 1.578229 9 1 0 2.000893 -2.510235 0.490727 10 1 0 3.135617 -1.231163 -1.329136 11 1 0 3.135646 1.231129 -1.329117 12 1 0 2.000941 2.510200 0.490759 13 1 0 1.724822 -1.129937 2.556741 14 1 0 1.724819 1.129892 2.556754 15 6 0 -1.623955 -1.136758 -0.379658 16 6 0 -0.951371 -0.674462 -1.634619 17 6 0 -0.951358 0.674474 -1.634622 18 6 0 -1.623934 1.136787 -0.379663 19 1 0 -0.551376 -1.380156 -2.363317 20 1 0 -0.551351 1.380156 -2.363323 21 8 0 -1.880177 2.222016 0.107893 22 8 0 -1.880217 -2.221980 0.107903 23 8 0 -2.019605 0.000020 0.354576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521760 0.000000 3 C 2.546357 1.481927 0.000000 4 C 2.896790 2.487531 1.342367 0.000000 5 C 2.487531 2.896790 2.425302 1.448051 0.000000 6 C 1.481927 2.546357 2.817677 2.425302 1.342367 7 H 1.128080 2.167526 3.292668 3.677498 3.203800 8 H 2.167526 1.128080 2.121054 3.203806 3.677509 9 H 3.526999 2.190850 1.101560 2.134563 3.438925 10 H 3.995385 3.495152 2.138020 1.100006 2.185300 11 H 3.495152 3.995385 3.392502 2.185300 1.100006 12 H 2.190850 3.526999 3.919107 3.438925 2.134563 13 H 2.168988 1.124986 2.121480 3.215452 3.689371 14 H 1.124986 2.168988 3.296692 3.689381 3.215458 15 C 3.988322 3.528026 3.728833 4.252857 4.623747 16 C 4.176454 3.923012 3.696313 3.732478 3.985572 17 C 3.923014 4.176459 4.178947 3.985561 3.732484 18 C 3.528027 3.988333 4.506697 4.623740 4.252857 19 H 4.855839 4.402118 3.811330 3.720874 4.223986 20 H 4.402124 4.855845 4.722701 4.223971 3.720880 21 O 3.782443 4.590166 5.323737 5.403043 4.770510 22 O 4.590149 3.782437 3.977488 4.770514 5.403051 23 O 3.602589 3.602597 4.257447 4.761678 4.761679 6 7 8 9 10 6 C 0.000000 7 H 2.121054 0.000000 8 H 3.292677 2.251081 0.000000 9 H 3.919107 4.196564 2.511926 0.000000 10 H 3.392502 4.750782 4.126402 2.497103 0.000000 11 H 2.138020 4.126397 4.750795 4.312459 2.462292 12 H 1.101560 2.511931 4.196574 5.020434 4.312459 13 H 3.296683 2.888143 1.803963 2.499971 4.135291 14 H 2.121481 1.803963 2.888133 4.194664 4.760785 15 C 4.506700 3.508864 2.682220 3.972849 4.854271 16 C 4.178958 3.861284 3.445730 4.074680 4.136025 17 C 3.696326 3.445720 3.861303 4.834797 4.519750 18 C 3.728839 2.682212 3.508890 5.215143 5.400187 19 H 4.722715 4.732106 4.022343 3.992082 3.832186 20 H 3.811348 4.022341 4.732126 5.458451 4.634896 21 O 3.977492 2.780315 4.211184 6.132166 6.256811 22 O 5.323737 4.211153 2.780311 3.910582 5.310875 23 O 4.257448 2.780680 2.780702 4.741763 5.561206 11 12 13 14 15 11 H 0.000000 12 H 2.497103 0.000000 13 H 4.760772 4.194654 0.000000 14 H 4.135297 2.499966 2.259829 0.000000 15 C 5.400200 5.215151 4.453851 4.997449 0.000000 16 C 4.519770 4.834817 4.993693 5.290113 1.497002 17 C 4.136037 4.074704 5.290120 4.993693 2.303884 18 C 4.854273 3.972861 4.997467 4.453846 2.273544 19 H 4.634923 5.458474 5.426846 5.973985 2.268164 20 H 3.832197 3.992115 5.973991 5.426854 3.379388 21 O 5.310869 3.910590 5.498042 4.492845 3.403633 22 O 6.256826 6.132169 4.492846 5.498017 1.217002 23 O 5.561211 4.741765 4.488548 4.488530 1.409930 16 17 18 19 20 16 C 0.000000 17 C 1.348936 0.000000 18 C 2.303884 1.497002 0.000000 19 H 1.090412 2.216412 3.379388 0.000000 20 H 2.216412 1.090412 2.268164 2.760312 0.000000 21 O 3.505512 2.508775 1.217002 4.565986 2.929405 22 O 2.508775 3.505512 3.403633 2.929405 4.565986 23 O 2.356470 2.356470 1.409930 3.383419 3.383419 21 22 23 21 O 0.000000 22 O 4.443996 0.000000 23 O 2.239991 2.239991 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984645 0.6548782 0.5559397 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2736941463 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937979526188E-01 A.U. after 11 cycles Convg = 0.8504D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.42D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094179 0.000004487 0.000012280 2 6 0.000094185 -0.000004488 0.000012285 3 6 0.000328946 0.000009111 0.000164434 4 6 0.000530881 -0.000005947 0.000303132 5 6 0.000530879 0.000005935 0.000303133 6 6 0.000328942 -0.000009119 0.000164433 7 1 0.000014714 -0.000001578 -0.000017708 8 1 0.000014714 0.000001577 -0.000017707 9 1 0.000026881 0.000000628 0.000013879 10 1 0.000055883 0.000001755 0.000038937 11 1 0.000055882 -0.000001757 0.000038937 12 1 0.000026879 -0.000000628 0.000013878 13 1 -0.000012058 0.000001410 0.000002780 14 1 -0.000012060 -0.000001410 0.000002779 15 6 -0.000210360 0.000006174 -0.000118640 16 6 -0.000875743 -0.000012623 -0.000409005 17 6 -0.000875763 0.000012637 -0.000409017 18 6 -0.000210370 -0.000006164 -0.000118664 19 1 -0.000116622 0.000014324 -0.000030684 20 1 -0.000116624 -0.000014320 -0.000030687 21 8 0.000034353 -0.000028774 0.000007047 22 8 0.000034348 0.000028773 0.000007030 23 8 0.000257937 -0.000000004 0.000067148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875763 RMS 0.000213287 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.73496 # 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 1.278574 0.760861 1.593324 2 6 0 1.278568 -0.760896 1.593320 3 6 0 2.003276 -1.408847 0.474826 4 6 0 2.618417 -0.724037 -0.502190 5 6 0 2.618432 0.724003 -0.502180 6 6 0 2.003302 1.408812 0.474843 7 1 0 0.211213 1.125465 1.573536 8 1 0 0.211204 -1.125491 1.573544 9 1 0 2.007727 -2.510219 0.494243 10 1 0 3.150849 -1.231154 -1.320331 11 1 0 3.150878 1.231120 -1.320312 12 1 0 2.007776 2.510184 0.494276 13 1 0 1.722204 -1.129934 2.559028 14 1 0 1.722200 1.129889 2.559041 15 6 0 -1.628589 -1.136756 -0.381917 16 6 0 -0.969822 -0.674458 -1.644201 17 6 0 -0.969810 0.674469 -1.644204 18 6 0 -1.628569 1.136785 -0.381923 19 1 0 -0.578014 -1.380180 -2.377312 20 1 0 -0.577989 1.380181 -2.377319 21 8 0 -1.879668 2.222005 0.108303 22 8 0 -1.879708 -2.221969 0.108314 23 8 0 -2.015918 0.000020 0.356732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521756 0.000000 3 C 2.546343 1.481915 0.000000 4 C 2.896771 2.487512 1.342357 0.000000 5 C 2.487512 2.896771 2.425285 1.448041 0.000000 6 C 1.481915 2.546343 2.817659 2.425285 1.342357 7 H 1.128090 2.167486 3.292626 3.677489 3.203821 8 H 2.167485 1.128090 2.121083 3.203828 3.677500 9 H 3.526983 2.190839 1.101553 2.134541 3.438898 10 H 3.995363 3.495131 2.138010 1.100003 2.185287 11 H 3.495131 3.995363 3.392483 2.185287 1.100003 12 H 2.190839 3.526983 3.919082 3.438898 2.134541 13 H 2.168985 1.124986 2.121484 3.215433 3.689350 14 H 1.124986 2.168985 3.296686 3.689361 3.215439 15 C 3.994262 3.534741 3.741455 4.268708 4.638327 16 C 4.194877 3.942622 3.724098 3.765914 4.016898 17 C 3.942624 4.194882 4.203538 4.016888 3.765920 18 C 3.534742 3.994274 4.517140 4.638320 4.268708 19 H 4.878210 4.426774 3.846891 3.763480 4.261570 20 H 4.426781 4.878216 4.751456 4.261556 3.763486 21 O 3.783481 4.591016 5.328666 5.411528 4.780126 22 O 4.590999 3.783475 3.984101 4.780130 5.411536 23 O 3.600239 3.600247 4.260607 4.768550 4.768552 6 7 8 9 10 6 C 0.000000 7 H 2.121083 0.000000 8 H 3.292636 2.250956 0.000000 9 H 3.919082 4.196491 2.511944 0.000000 10 H 3.392483 4.750745 4.126402 2.497081 0.000000 11 H 2.138010 4.126396 4.750758 4.312427 2.462275 12 H 1.101553 2.511949 4.196501 5.020404 4.312427 13 H 3.296676 2.888098 1.803974 2.500010 4.135299 14 H 2.121484 1.803973 2.888088 4.194676 4.760787 15 C 4.517144 3.510885 2.684920 3.984577 4.871608 16 C 4.203549 3.871485 3.457186 4.099849 4.170699 17 C 3.724112 3.457176 3.871505 4.856020 4.551497 18 C 3.741461 2.684911 3.510912 5.224075 5.415772 19 H 4.751469 4.744506 4.036954 4.026025 3.878639 20 H 3.846909 4.036951 4.744527 5.483340 4.673385 21 O 3.984104 2.778686 4.210036 6.136346 6.266691 22 O 5.328666 4.210005 2.778682 3.917165 5.322522 23 O 4.260607 2.776212 2.776234 4.744463 5.569903 11 12 13 14 15 11 H 0.000000 12 H 2.497081 0.000000 13 H 4.760774 4.194665 0.000000 14 H 4.135305 2.500005 2.259823 0.000000 15 C 5.415785 5.224082 4.458365 5.001470 0.000000 16 C 4.551516 4.856039 5.012145 5.307531 1.497015 17 C 4.170711 4.099873 5.307539 5.012144 2.303887 18 C 4.871610 3.984589 5.001489 4.458359 2.273541 19 H 4.673411 5.483362 5.451704 5.996584 2.268163 20 H 3.878651 4.026058 5.996590 5.451712 3.379402 21 O 5.322517 3.917173 5.496820 4.491357 3.403621 22 O 6.266705 6.136348 4.491359 5.496795 1.216994 23 O 5.569907 4.744466 4.483353 4.483335 1.409924 16 17 18 19 20 16 C 0.000000 17 C 1.348927 0.000000 18 C 2.303887 1.497015 0.000000 19 H 1.090417 2.216424 3.379402 0.000000 20 H 2.216424 1.090417 2.268163 2.760361 0.000000 21 O 3.505508 2.508783 1.216994 4.565997 2.929395 22 O 2.508783 3.505508 3.403621 2.929395 4.565997 23 O 2.356474 2.356474 1.409924 3.383419 3.383419 21 22 23 21 O 0.000000 22 O 4.443974 0.000000 23 O 2.239978 2.239978 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977447 0.6512565 0.5535140 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9241972920 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939372362704E-01 A.U. after 11 cycles Convg = 0.8673D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.35D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075890 0.000004815 0.000001974 2 6 0.000075899 -0.000004816 0.000001980 3 6 0.000302094 0.000009853 0.000150056 4 6 0.000497043 -0.000006496 0.000287085 5 6 0.000497041 0.000006486 0.000287085 6 6 0.000302090 -0.000009859 0.000150055 7 1 0.000013719 -0.000001640 -0.000017858 8 1 0.000013719 0.000001639 -0.000017857 9 1 0.000024582 0.000000681 0.000012666 10 1 0.000052344 0.000001900 0.000037754 11 1 0.000052346 -0.000001901 0.000037756 12 1 0.000024584 -0.000000681 0.000012667 13 1 -0.000013208 0.000001514 0.000001111 14 1 -0.000013209 -0.000001513 0.000001110 15 6 -0.000191360 0.000005891 -0.000109668 16 6 -0.000822315 -0.000012734 -0.000371514 17 6 -0.000822293 0.000012750 -0.000371501 18 6 -0.000191350 -0.000005894 -0.000109642 19 1 -0.000110351 0.000014487 -0.000025787 20 1 -0.000110349 -0.000014486 -0.000025783 21 8 0.000044386 -0.000029470 0.000006537 22 8 0.000044396 0.000029473 0.000006554 23 8 0.000254301 0.000000002 0.000055219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822315 RMS 0.000199101 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.00029 # 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 1.280134 0.760859 1.593339 2 6 0 1.280127 -0.760894 1.593335 3 6 0 2.010150 -1.408839 0.478315 4 6 0 2.630017 -0.724033 -0.495701 5 6 0 2.630032 0.723999 -0.495691 6 6 0 2.010176 1.408804 0.478332 7 1 0 0.212847 1.125404 1.568487 8 1 0 0.212837 -1.125430 1.568496 9 1 0 2.014420 -2.510205 0.497681 10 1 0 3.166261 -1.231146 -1.311346 11 1 0 3.166290 1.231112 -1.311327 12 1 0 2.014469 2.510170 0.497714 13 1 0 1.719143 -1.129930 2.561154 14 1 0 1.719139 1.129885 2.561167 15 6 0 -1.633117 -1.136755 -0.384127 16 6 0 -0.988350 -0.674454 -1.653632 17 6 0 -0.988338 0.674466 -1.653635 18 6 0 -1.633096 1.136784 -0.384132 19 1 0 -0.604827 -1.380203 -2.391093 20 1 0 -0.604801 1.380204 -2.391099 21 8 0 -1.878956 2.221995 0.108743 22 8 0 -1.878996 -2.221959 0.108754 23 8 0 -2.012036 0.000020 0.358864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521753 0.000000 3 C 2.546329 1.481903 0.000000 4 C 2.896753 2.487495 1.342349 0.000000 5 C 2.487495 2.896753 2.425270 1.448032 0.000000 6 C 1.481903 2.546329 2.817643 2.425270 1.342349 7 H 1.128101 2.167447 3.292592 3.677500 3.203864 8 H 2.167447 1.128101 2.121120 3.203870 3.677511 9 H 3.526968 2.190829 1.101545 2.134521 3.438872 10 H 3.995342 3.495112 2.138002 1.099999 2.185275 11 H 3.495112 3.995342 3.392465 2.185275 1.099999 12 H 2.190829 3.526968 3.919059 3.438872 2.134521 13 H 2.168981 1.124987 2.121485 3.215402 3.689319 14 H 1.124987 2.168980 3.296677 3.689330 3.215408 15 C 3.999792 3.540991 3.753829 4.284518 4.652880 16 C 4.212952 3.961850 3.751736 3.799453 4.048356 17 C 3.961851 4.212957 4.228037 4.048346 3.799459 18 C 3.540992 3.999804 4.527390 4.652873 4.284519 19 H 4.900298 4.451096 3.882322 3.806216 4.299363 20 H 4.451102 4.900303 4.780195 4.299349 3.806222 21 O 3.784018 4.591454 5.333356 5.419896 4.789604 22 O 4.591437 3.784012 3.990388 4.789608 5.419903 23 O 3.597386 3.597395 4.263465 4.775269 4.775271 6 7 8 9 10 6 C 0.000000 7 H 2.121119 0.000000 8 H 3.292602 2.250835 0.000000 9 H 3.919059 4.196421 2.511960 0.000000 10 H 3.392465 4.750729 4.126424 2.497060 0.000000 11 H 2.138002 4.126418 4.750742 4.312397 2.462259 12 H 1.101545 2.511966 4.196431 5.020375 4.312397 13 H 3.296668 2.888053 1.803981 2.500054 4.135294 14 H 2.121485 1.803981 2.888042 4.194690 4.760777 15 C 4.527393 3.512499 2.687082 3.996058 4.889036 16 C 4.228048 3.881291 3.468189 4.124895 4.205694 17 C 3.751749 3.468178 3.881311 4.877176 4.583580 18 C 3.753834 2.687072 3.512526 5.232829 5.431450 19 H 4.780209 4.756567 4.051151 4.059849 3.925452 20 H 3.882339 4.051147 4.756588 5.508235 4.712317 21 O 3.990392 2.776509 4.208531 6.140307 6.276548 22 O 5.333356 4.208499 2.776506 3.923396 5.334136 23 O 4.263465 2.771242 2.771265 4.746878 5.578542 11 12 13 14 15 11 H 0.000000 12 H 2.497060 0.000000 13 H 4.760763 4.194679 0.000000 14 H 4.135300 2.500049 2.259815 0.000000 15 C 5.431464 5.232837 4.462328 5.005000 0.000000 16 C 4.583600 4.877196 5.030149 5.324534 1.497027 17 C 4.205705 4.124919 5.324542 5.030148 2.303891 18 C 4.889038 3.996069 5.005019 4.462321 2.273540 19 H 4.712343 5.508259 5.476150 6.018823 2.268162 20 H 3.925463 4.059881 6.018829 5.476157 3.379416 21 O 5.334131 3.923404 5.495092 4.489251 3.403610 22 O 6.276562 6.140309 4.489253 5.495066 1.216986 23 O 5.578547 4.746880 4.477562 4.477544 1.409920 16 17 18 19 20 16 C 0.000000 17 C 1.348920 0.000000 18 C 2.303891 1.497027 0.000000 19 H 1.090422 2.216436 3.379416 0.000000 20 H 2.216436 1.090422 2.268162 2.760408 0.000000 21 O 3.505505 2.508790 1.216986 4.566007 2.929384 22 O 2.508790 3.505505 3.403610 2.929384 4.566007 23 O 2.356478 2.356478 1.409920 3.383418 3.383418 21 22 23 21 O 0.000000 22 O 4.443954 0.000000 23 O 2.239965 2.239965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971065 0.6477300 0.5511287 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5862573915 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940672232691E-01 A.U. after 11 cycles Convg = 0.8207D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059704 0.000005143 -0.000007082 2 6 0.000059705 -0.000005144 -0.000007080 3 6 0.000277146 0.000010612 0.000136750 4 6 0.000464664 -0.000007066 0.000271864 5 6 0.000464664 0.000007055 0.000271866 6 6 0.000277142 -0.000010618 0.000136750 7 1 0.000012911 -0.000001706 -0.000017883 8 1 0.000012910 0.000001705 -0.000017882 9 1 0.000022454 0.000000737 0.000011549 10 1 0.000048896 0.000002051 0.000036632 11 1 0.000048893 -0.000002052 0.000036631 12 1 0.000022452 -0.000000737 0.000011547 13 1 -0.000014166 0.000001618 -0.000000468 14 1 -0.000014168 -0.000001617 -0.000000470 15 6 -0.000173708 0.000005602 -0.000101380 16 6 -0.000771672 -0.000012861 -0.000336516 17 6 -0.000771694 0.000012872 -0.000336529 18 6 -0.000173719 -0.000005591 -0.000101405 19 1 -0.000104391 0.000014664 -0.000021174 20 1 -0.000104393 -0.000014660 -0.000021177 21 8 0.000053165 -0.000030194 0.000005795 22 8 0.000053158 0.000030192 0.000005777 23 8 0.000250047 -0.000000005 0.000043885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771694 RMS 0.000185813 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.26563 # 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 1.281411 0.760857 1.593147 2 6 0 1.281404 -0.760892 1.593143 3 6 0 2.016898 -1.408831 0.481735 4 6 0 2.641654 -0.724029 -0.489143 5 6 0 2.641669 0.723995 -0.489133 6 6 0 2.016924 1.408796 0.481753 7 1 0 0.214227 1.125346 1.563080 8 1 0 0.214217 -1.125372 1.563089 9 1 0 2.020969 -2.510192 0.501042 10 1 0 3.181837 -1.231139 -1.302183 11 1 0 3.181866 1.231105 -1.302164 12 1 0 2.021017 2.510156 0.501075 13 1 0 1.715645 -1.129924 2.563117 14 1 0 1.715641 1.129880 2.563130 15 6 0 -1.637534 -1.136755 -0.386287 16 6 0 -1.006951 -0.674451 -1.662907 17 6 0 -1.006939 0.674463 -1.662911 18 6 0 -1.637513 1.136784 -0.386292 19 1 0 -0.631810 -1.380225 -2.404651 20 1 0 -0.631785 1.380227 -2.404657 21 8 0 -1.878037 2.221986 0.109211 22 8 0 -1.878077 -2.221950 0.109222 23 8 0 -2.007959 0.000020 0.360968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521750 0.000000 3 C 2.546316 1.481891 0.000000 4 C 2.896736 2.487479 1.342341 0.000000 5 C 2.487479 2.896737 2.425257 1.448024 0.000000 6 C 1.481891 2.546316 2.817627 2.425257 1.342341 7 H 1.128113 2.167411 3.292565 3.677528 3.203926 8 H 2.167410 1.128113 2.121163 3.203932 3.677539 9 H 3.526953 2.190819 1.101538 2.134501 3.438848 10 H 3.995323 3.495095 2.137995 1.099996 2.185264 11 H 3.495095 3.995323 3.392448 2.185264 1.099996 12 H 2.190819 3.526953 3.919037 3.438848 2.134501 13 H 2.168976 1.124989 2.121484 3.215360 3.689278 14 H 1.124989 2.168975 3.296666 3.689288 3.215366 15 C 4.004912 3.546775 3.765947 4.300275 4.667391 16 C 4.230673 3.980691 3.779215 3.833079 4.079929 17 C 3.980693 4.230679 4.252435 4.079919 3.833085 18 C 3.546776 4.004924 4.537439 4.667384 4.300276 19 H 4.922096 4.475077 3.917613 3.849068 4.337351 20 H 4.475084 4.922102 4.808911 4.337337 3.849074 21 O 3.784055 4.591480 5.337802 5.428134 4.798931 22 O 4.591463 3.784050 3.996343 4.798934 5.428141 23 O 3.594035 3.594044 4.266019 4.781823 4.781825 6 7 8 9 10 6 C 0.000000 7 H 2.121163 0.000000 8 H 3.292575 2.250718 0.000000 9 H 3.919037 4.196353 2.511976 0.000000 10 H 3.392448 4.750734 4.126468 2.497041 0.000000 11 H 2.137995 4.126462 4.750747 4.312370 2.462244 12 H 1.101538 2.511981 4.196364 5.020348 4.312370 13 H 3.296657 2.888005 1.803986 2.500103 4.135276 14 H 2.121484 1.803985 2.887995 4.194705 4.760755 15 C 4.537442 3.513709 2.688712 4.007284 4.906537 16 C 4.252446 3.890699 3.478740 4.149810 4.240987 17 C 3.779229 3.478729 3.890719 4.898259 4.615981 18 C 3.765953 2.688703 3.513736 5.241401 5.447206 19 H 4.808924 4.768286 4.064931 4.093545 3.972602 20 H 3.917632 4.064928 4.768307 5.533132 4.751673 21 O 3.996347 2.773792 4.206672 6.144045 6.286369 22 O 5.337801 4.206641 2.773789 3.929270 5.345699 23 O 4.266019 2.765780 2.765803 4.749004 5.587111 11 12 13 14 15 11 H 0.000000 12 H 2.497041 0.000000 13 H 4.760741 4.194694 0.000000 14 H 4.135282 2.500098 2.259804 0.000000 15 C 5.447219 5.241409 4.465740 5.008040 0.000000 16 C 4.616000 4.898278 5.047699 5.341114 1.497037 17 C 4.240999 4.149834 5.341122 5.047698 2.303894 18 C 4.906539 4.007295 5.008059 4.465734 2.273539 19 H 4.751698 5.533154 5.500174 6.040694 2.268160 20 H 3.972614 4.093578 6.040701 5.500181 3.379430 21 O 5.345694 3.929278 5.492860 4.486528 3.403601 22 O 6.286383 6.144047 4.486531 5.492834 1.216979 23 O 5.587115 4.749006 4.471181 4.471162 1.409915 16 17 18 19 20 16 C 0.000000 17 C 1.348913 0.000000 18 C 2.303894 1.497037 0.000000 19 H 1.090427 2.216448 3.379430 0.000000 20 H 2.216448 1.090427 2.268160 2.760452 0.000000 21 O 3.505501 2.508796 1.216979 4.566016 2.929375 22 O 2.508796 3.505501 3.403601 2.929375 4.566016 23 O 2.356481 2.356481 1.409916 3.383417 3.383417 21 22 23 21 O 0.000000 22 O 4.443936 0.000000 23 O 2.239954 2.239954 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0965507 0.6442988 0.5487847 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2599385870 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.941885031785E-01 A.U. after 11 cycles Convg = 0.8307D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.20D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045565 0.000005475 -0.000014918 2 6 0.000045574 -0.000005476 -0.000014911 3 6 0.000254074 0.000011383 0.000124509 4 6 0.000433810 -0.000007629 0.000257468 5 6 0.000433810 0.000007620 0.000257468 6 6 0.000254072 -0.000011388 0.000124508 7 1 0.000012277 -0.000001773 -0.000017785 8 1 0.000012278 0.000001771 -0.000017783 9 1 0.000020490 0.000000793 0.000010525 10 1 0.000045542 0.000002204 0.000035564 11 1 0.000045547 -0.000002205 0.000035566 12 1 0.000020493 -0.000000794 0.000010527 13 1 -0.000014938 0.000001723 -0.000001949 14 1 -0.000014940 -0.000001722 -0.000001950 15 6 -0.000157445 0.000005289 -0.000093871 16 6 -0.000723976 -0.000012999 -0.000304031 17 6 -0.000723954 0.000013014 -0.000304018 18 6 -0.000157434 -0.000005293 -0.000093846 19 1 -0.000098757 0.000014845 -0.000016855 20 1 -0.000098756 -0.000014845 -0.000016852 21 8 0.000060699 -0.000030928 0.000004747 22 8 0.000060710 0.000030931 0.000004764 23 8 0.000245258 0.000000002 0.000033123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723976 RMS 0.000173416 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.53096 # 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 1.282412 0.760856 1.592752 2 6 0 1.282406 -0.760891 1.592748 3 6 0 2.023517 -1.408824 0.485090 4 6 0 2.653315 -0.724026 -0.482518 5 6 0 2.653331 0.723991 -0.482508 6 6 0 2.023543 1.408788 0.485107 7 1 0 0.215361 1.125290 1.557326 8 1 0 0.215352 -1.125317 1.557335 9 1 0 2.027372 -2.510179 0.504327 10 1 0 3.197559 -1.231132 -1.292844 11 1 0 3.197588 1.231097 -1.292824 12 1 0 2.027420 2.510144 0.504360 13 1 0 1.711724 -1.129917 2.564915 14 1 0 1.711718 1.129873 2.564928 15 6 0 -1.641838 -1.136755 -0.388398 16 6 0 -1.025620 -0.674448 -1.672024 17 6 0 -1.025608 0.674460 -1.672027 18 6 0 -1.641818 1.136785 -0.388404 19 1 0 -0.658962 -1.380246 -2.417981 20 1 0 -0.658936 1.380248 -2.417988 21 8 0 -1.876911 2.221977 0.109701 22 8 0 -1.876950 -2.221941 0.109712 23 8 0 -2.003687 0.000020 0.363041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521746 0.000000 3 C 2.546303 1.481880 0.000000 4 C 2.896721 2.487465 1.342333 0.000000 5 C 2.487465 2.896721 2.425244 1.448017 0.000000 6 C 1.481880 2.546303 2.817612 2.425244 1.342333 7 H 1.128125 2.167376 3.292545 3.677575 3.204007 8 H 2.167376 1.128125 2.121214 3.204014 3.677586 9 H 3.526940 2.190809 1.101530 2.134482 3.438826 10 H 3.995305 3.495079 2.137989 1.099993 2.185254 11 H 3.495079 3.995305 3.392433 2.185254 1.099993 12 H 2.190809 3.526940 3.919017 3.438826 2.134482 13 H 2.168970 1.124990 2.121480 3.215306 3.689226 14 H 1.124990 2.168970 3.296653 3.689237 3.215313 15 C 4.009629 3.552101 3.777807 4.315964 4.681849 16 C 4.248043 3.999149 3.806531 3.866775 4.111600 17 C 3.999150 4.248048 4.276725 4.111590 3.866781 18 C 3.552101 4.009641 4.547284 4.681842 4.315965 19 H 4.943605 4.498717 3.952762 3.892020 4.375517 20 H 4.498723 4.943611 4.837596 4.375503 3.892026 21 O 3.783601 4.591101 5.342000 5.436231 4.808093 22 O 4.591084 3.783595 4.001963 4.808097 5.436238 23 O 3.590196 3.590205 4.268267 4.788203 4.788204 6 7 8 9 10 6 C 0.000000 7 H 2.121213 0.000000 8 H 3.292555 2.250607 0.000000 9 H 3.919017 4.196288 2.511989 0.000000 10 H 3.392433 4.750757 4.126533 2.497022 0.000000 11 H 2.137989 4.126527 4.750771 4.312344 2.462230 12 H 1.101530 2.511995 4.196299 5.020323 4.312344 13 H 3.296643 2.887958 1.803987 2.500156 4.135245 14 H 2.121481 1.803987 2.887947 4.194722 4.760721 15 C 4.547287 3.514524 2.689826 4.018253 4.924093 16 C 4.276737 3.899717 3.488847 4.174587 4.276554 17 C 3.806545 3.488835 3.899738 4.919261 4.648677 18 C 3.777813 2.689816 3.514553 5.249787 5.463022 19 H 4.837609 4.779667 4.078303 4.127108 4.020064 20 H 3.952780 4.078298 4.779689 5.558021 4.791431 21 O 4.001967 2.770549 4.204472 6.147557 6.296136 22 O 5.342000 4.204439 2.770546 3.934785 5.357192 23 O 4.268268 2.759842 2.759865 4.750842 5.595592 11 12 13 14 15 11 H 0.000000 12 H 2.497022 0.000000 13 H 4.760707 4.194710 0.000000 14 H 4.135251 2.500151 2.259790 0.000000 15 C 5.463035 5.249795 4.468611 5.010597 0.000000 16 C 4.648696 4.919281 5.064796 5.357271 1.497047 17 C 4.276566 4.174611 5.357279 5.064794 2.303898 18 C 4.924095 4.018265 5.010616 4.468603 2.273540 19 H 4.791457 5.558045 5.523773 6.062194 2.268158 20 H 4.020076 4.127141 6.062201 5.523779 3.379443 21 O 5.357187 3.934793 5.490134 4.483200 3.403593 22 O 6.296151 6.147559 4.483204 5.490108 1.216972 23 O 5.595596 4.750844 4.464223 4.464203 1.409912 16 17 18 19 20 16 C 0.000000 17 C 1.348908 0.000000 18 C 2.303898 1.497047 0.000000 19 H 1.090432 2.216460 3.379443 0.000000 20 H 2.216460 1.090432 2.268158 2.760494 0.000000 21 O 3.505498 2.508801 1.216972 4.566026 2.929365 22 O 2.508801 3.505498 3.403593 2.929365 4.566026 23 O 2.356482 2.356482 1.409912 3.383416 3.383416 21 22 23 21 O 0.000000 22 O 4.443919 0.000000 23 O 2.239944 2.239944 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0960778 0.6409618 0.5464821 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.9452060645 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.943016572843E-01 A.U. after 11 cycles Convg = 0.8700D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.02D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.12D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033437 0.000005799 -0.000021533 2 6 0.000033437 -0.000005797 -0.000021531 3 6 0.000232858 0.000012150 0.000113312 4 6 0.000404505 -0.000008188 0.000243876 5 6 0.000404508 0.000008179 0.000243882 6 6 0.000232855 -0.000012155 0.000113314 7 1 0.000011806 -0.000001839 -0.000017565 8 1 0.000011803 0.000001838 -0.000017564 9 1 0.000018694 0.000000851 0.000009595 10 1 0.000042306 0.000002356 0.000034548 11 1 0.000042301 -0.000002357 0.000034547 12 1 0.000018689 -0.000000851 0.000009592 13 1 -0.000015520 0.000001823 -0.000003323 14 1 -0.000015523 -0.000001823 -0.000003326 15 6 -0.000142526 0.000004988 -0.000087029 16 6 -0.000679157 -0.000013152 -0.000273945 17 6 -0.000679180 0.000013161 -0.000273957 18 6 -0.000142538 -0.000004979 -0.000087054 19 1 -0.000093435 0.000015036 -0.000012812 20 1 -0.000093437 -0.000015032 -0.000012815 21 8 0.000067068 -0.000031665 0.000003448 22 8 0.000067060 0.000031663 0.000003431 23 8 0.000239989 -0.000000005 0.000022910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679180 RMS 0.000161894 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.79630 # 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 1.283150 0.760854 1.592162 2 6 0 1.283144 -0.760889 1.592158 3 6 0 2.030005 -1.408817 0.488380 4 6 0 2.664989 -0.724022 -0.475826 5 6 0 2.665004 0.723987 -0.475816 6 6 0 2.030031 1.408781 0.488397 7 1 0 0.216264 1.125238 1.551243 8 1 0 0.216255 -1.125264 1.551253 9 1 0 2.033630 -2.510168 0.507538 10 1 0 3.213404 -1.231126 -1.283333 11 1 0 3.213432 1.231091 -1.283313 12 1 0 2.033678 2.510132 0.507571 13 1 0 1.707399 -1.129909 2.566550 14 1 0 1.707394 1.129864 2.566562 15 6 0 -1.646031 -1.136756 -0.390464 16 6 0 -1.044354 -0.674445 -1.680978 17 6 0 -1.044342 0.674458 -1.680981 18 6 0 -1.646010 1.136786 -0.390469 19 1 0 -0.686278 -1.380266 -2.431079 20 1 0 -0.686253 1.380269 -2.431085 21 8 0 -1.875577 2.221970 0.110209 22 8 0 -1.875616 -2.221934 0.110220 23 8 0 -1.999224 0.000020 0.365075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521743 0.000000 3 C 2.546291 1.481869 0.000000 4 C 2.896707 2.487451 1.342327 0.000000 5 C 2.487451 2.896707 2.425232 1.448010 0.000000 6 C 1.481869 2.546291 2.817598 2.425232 1.342327 7 H 1.128138 2.167344 3.292532 3.677639 3.204107 8 H 2.167344 1.128137 2.121271 3.204113 3.677650 9 H 3.526926 2.190800 1.101523 2.134464 3.438805 10 H 3.995289 3.495064 2.137983 1.099990 2.185244 11 H 3.495064 3.995289 3.392419 2.185244 1.099990 12 H 2.190800 3.526926 3.918997 3.438805 2.134464 13 H 2.168963 1.124992 2.121474 3.215241 3.689164 14 H 1.124992 2.168963 3.296638 3.689175 3.215248 15 C 4.013954 3.556983 3.789409 4.331573 4.696240 16 C 4.265067 4.017230 3.833680 3.900523 4.143352 17 C 4.017231 4.265073 4.300904 4.143342 3.900529 18 C 3.556983 4.013966 4.556924 4.696233 4.331574 19 H 4.964826 4.522021 3.987762 3.935055 4.413844 20 H 4.522028 4.964833 4.866244 4.413831 3.935061 21 O 3.782670 4.590330 5.345951 5.444175 4.817079 22 O 4.590313 3.782665 4.007249 4.817082 5.444182 23 O 3.585887 3.585896 4.270212 4.794396 4.794398 6 7 8 9 10 6 C 0.000000 7 H 2.121270 0.000000 8 H 3.292541 2.250501 0.000000 9 H 3.918997 4.196225 2.512001 0.000000 10 H 3.392419 4.750801 4.126619 2.497005 0.000000 11 H 2.137983 4.126613 4.750815 4.312319 2.462216 12 H 1.101523 2.512006 4.196236 5.020300 4.312319 13 H 3.296628 2.887908 1.803984 2.500214 4.135201 14 H 2.121475 1.803984 2.887897 4.194740 4.760675 15 C 4.556927 3.514966 2.690446 4.028966 4.941682 16 C 4.300915 3.908359 3.498526 4.199222 4.312368 17 C 3.833693 3.498515 3.908380 4.940179 4.681642 18 C 3.789415 2.690436 3.514994 5.257988 5.478879 19 H 4.866257 4.790722 4.091278 4.160534 4.067810 20 H 3.987780 4.091274 4.790744 5.582899 4.831567 21 O 4.007252 2.766803 4.201944 6.150844 6.305834 22 O 5.345951 4.201912 2.766800 3.939942 5.368595 23 O 4.270212 2.753452 2.753475 4.752394 5.603968 11 12 13 14 15 11 H 0.000000 12 H 2.497005 0.000000 13 H 4.760662 4.194728 0.000000 14 H 4.135207 2.500209 2.259773 0.000000 15 C 5.478892 5.257995 4.470958 5.012686 0.000000 16 C 4.681661 4.940198 5.081445 5.373011 1.497055 17 C 4.312380 4.199246 5.373019 5.081443 2.303901 18 C 4.941685 4.028977 5.012706 4.470950 2.273542 19 H 4.831592 5.582922 5.546950 6.083324 2.268156 20 H 4.067822 4.160566 6.083331 5.546956 3.379456 21 O 5.368590 3.939949 5.486931 4.479290 3.403587 22 O 6.305848 6.150846 4.479293 5.486905 1.216965 23 O 5.603972 4.752396 4.456712 4.456692 1.409909 16 17 18 19 20 16 C 0.000000 17 C 1.348903 0.000000 18 C 2.303901 1.497055 0.000000 19 H 1.090437 2.216472 3.379456 0.000000 20 H 2.216472 1.090437 2.268156 2.760535 0.000000 21 O 3.505496 2.508806 1.216965 4.566035 2.929357 22 O 2.508806 3.505496 3.403587 2.929356 4.566035 23 O 2.356483 2.356483 1.409910 3.383415 3.383415 21 22 23 21 O 0.000000 22 O 4.443903 0.000000 23 O 2.239935 2.239935 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0956875 0.6377173 0.5442205 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6418916820 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.944072490901E-01 A.U. after 11 cycles Convg = 0.8513D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=5.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.29D-04 Max=9.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.32D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.04D-07 Max=9.51D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.59D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023259 0.000006107 -0.000026953 2 6 0.000023268 -0.000006108 -0.000026947 3 6 0.000213445 0.000012893 0.000103140 4 6 0.000376749 -0.000008728 0.000231063 5 6 0.000376748 0.000008721 0.000231062 6 6 0.000213446 -0.000012897 0.000103140 7 1 0.000011472 -0.000001900 -0.000017226 8 1 0.000011474 0.000001899 -0.000017223 9 1 0.000017045 0.000000906 0.000008744 10 1 0.000039175 0.000002504 0.000033563 11 1 0.000039181 -0.000002505 0.000033566 12 1 0.000017050 -0.000000906 0.000008748 13 1 -0.000015912 0.000001924 -0.000004580 14 1 -0.000015915 -0.000001923 -0.000004580 15 6 -0.000128970 0.000004669 -0.000080948 16 6 -0.000637266 -0.000013309 -0.000246221 17 6 -0.000637241 0.000013322 -0.000246209 18 6 -0.000128959 -0.000004672 -0.000080924 19 1 -0.000088425 0.000015224 -0.000009050 20 1 -0.000088424 -0.000015224 -0.000009047 21 8 0.000072262 -0.000032400 0.000001836 22 8 0.000072274 0.000032402 0.000001853 23 8 0.000234267 0.000000002 0.000013193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637266 RMS 0.000151213 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.06164 # 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 1.283641 0.760852 1.591387 2 6 0 1.283636 -0.760888 1.591384 3 6 0 2.036365 -1.408810 0.491610 4 6 0 2.676660 -0.724019 -0.469071 5 6 0 2.676676 0.723984 -0.469061 6 6 0 2.036391 1.408775 0.491628 7 1 0 0.216956 1.125188 1.544858 8 1 0 0.216947 -1.125214 1.544868 9 1 0 2.039743 -2.510157 0.510680 10 1 0 3.229346 -1.231120 -1.273659 11 1 0 3.229375 1.231084 -1.273639 12 1 0 2.039792 2.510121 0.510713 13 1 0 1.702702 -1.129898 2.568024 14 1 0 1.702695 1.129855 2.568036 15 6 0 -1.650113 -1.136758 -0.392488 16 6 0 -1.063153 -0.674443 -1.689768 17 6 0 -1.063140 0.674456 -1.689771 18 6 0 -1.650092 1.136788 -0.392493 19 1 0 -0.713756 -1.380285 -2.443938 20 1 0 -0.713731 1.380288 -2.443945 21 8 0 -1.874038 2.221963 0.110728 22 8 0 -1.874078 -2.221926 0.110739 23 8 0 -1.994575 0.000020 0.367066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521740 0.000000 3 C 2.546279 1.481859 0.000000 4 C 2.896694 2.487438 1.342321 0.000000 5 C 2.487438 2.896694 2.425222 1.448004 0.000000 6 C 1.481859 2.546279 2.817585 2.425222 1.342321 7 H 1.128150 2.167314 3.292525 3.677720 3.204224 8 H 2.167314 1.128150 2.121335 3.204232 3.677732 9 H 3.526914 2.190790 1.101517 2.134446 3.438785 10 H 3.995273 3.495050 2.137978 1.099988 2.185235 11 H 3.495049 3.995273 3.392406 2.185235 1.099988 12 H 2.190790 3.526914 3.918979 3.438785 2.134446 13 H 2.168956 1.124994 2.121466 3.215164 3.689090 14 H 1.124994 2.168955 3.296619 3.689103 3.215171 15 C 4.017910 3.561447 3.800757 4.347089 4.710554 16 C 4.281763 4.034953 3.860662 3.934306 4.175170 17 C 4.034953 4.281769 4.324969 4.175159 3.934312 18 C 3.561447 4.017922 4.566363 4.710547 4.347090 19 H 4.985772 4.545003 4.022614 3.978154 4.452316 20 H 4.545008 4.985778 4.894852 4.452302 3.978160 21 O 3.781288 4.589187 5.349657 5.451957 4.825877 22 O 4.589170 3.781283 4.012204 4.825881 5.451964 23 O 3.581136 3.581145 4.271860 4.800396 4.800398 6 7 8 9 10 6 C 0.000000 7 H 2.121334 0.000000 8 H 3.292536 2.250402 0.000000 9 H 3.918979 4.196166 2.512011 0.000000 10 H 3.392406 4.750864 4.126725 2.496989 0.000000 11 H 2.137978 4.126718 4.750879 4.312296 2.462204 12 H 1.101517 2.512017 4.196177 5.020278 4.312296 13 H 3.296609 2.887858 1.803979 2.500275 4.135144 14 H 2.121467 1.803979 2.887846 4.194759 4.760618 15 C 4.566367 3.515060 2.690612 4.039427 4.959282 16 C 4.324980 3.916650 3.507809 4.223716 4.348399 17 C 3.860676 3.507795 3.916673 4.961011 4.714849 18 C 3.800764 2.690600 3.515090 5.266005 5.494757 19 H 4.894866 4.801470 4.103882 4.193821 4.115806 20 H 4.022632 4.103876 4.801493 5.607761 4.872050 21 O 4.012208 2.762589 4.199115 6.153909 6.315444 22 O 5.349657 4.199082 2.762587 3.944746 5.379887 23 O 4.271861 2.746646 2.746671 4.753665 5.612221 11 12 13 14 15 11 H 0.000000 12 H 2.496989 0.000000 13 H 4.760603 4.194747 0.000000 14 H 4.135150 2.500270 2.259753 0.000000 15 C 5.494771 5.266013 4.472812 5.014335 0.000000 16 C 4.714869 4.961031 5.097665 5.388349 1.497062 17 C 4.348412 4.223740 5.388358 5.097662 2.303905 18 C 4.959285 4.039439 5.014355 4.472803 2.273546 19 H 4.872077 5.607785 5.569716 6.104091 2.268153 20 H 4.115819 4.193854 6.104098 5.569720 3.379469 21 O 5.379883 3.944755 5.483279 4.474828 3.403582 22 O 6.315458 6.153912 4.474833 5.483252 1.216958 23 O 5.612226 4.753668 4.448684 4.448664 1.409907 16 17 18 19 20 16 C 0.000000 17 C 1.348899 0.000000 18 C 2.303905 1.497062 0.000000 19 H 1.090442 2.216484 3.379469 0.000000 20 H 2.216484 1.090442 2.268153 2.760574 0.000000 21 O 3.505494 2.508810 1.216958 4.566045 2.929348 22 O 2.508810 3.505494 3.403582 2.929348 4.566045 23 O 2.356483 2.356483 1.409907 3.383413 3.383413 21 22 23 21 O 0.000000 22 O 4.443889 0.000000 23 O 2.239926 2.239926 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953792 0.6345619 0.5419985 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.3496647582 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945058164237E-01 A.U. after 11 cycles Convg = 0.8535D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=9.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.95D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.57D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.99D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014980 0.000006393 -0.000031178 2 6 0.000014978 -0.000006389 -0.000031175 3 6 0.000195781 0.000013594 0.000093956 4 6 0.000350512 -0.000009238 0.000218953 5 6 0.000350515 0.000009231 0.000218956 6 6 0.000195778 -0.000013599 0.000093961 7 1 0.000011263 -0.000001954 -0.000016766 8 1 0.000011258 0.000001954 -0.000016767 9 1 0.000015560 0.000000959 0.000007986 10 1 0.000036178 0.000002643 0.000032603 11 1 0.000036172 -0.000002645 0.000032602 12 1 0.000015555 -0.000000959 0.000007983 13 1 -0.000016110 0.000002011 -0.000005704 14 1 -0.000016111 -0.000002012 -0.000005708 15 6 -0.000116697 0.000004348 -0.000075500 16 6 -0.000598128 -0.000013473 -0.000220701 17 6 -0.000598156 0.000013480 -0.000220715 18 6 -0.000116712 -0.000004341 -0.000075524 19 1 -0.000083710 0.000015415 -0.000005546 20 1 -0.000083713 -0.000015411 -0.000005550 21 8 0.000076356 -0.000033137 -0.000000033 22 8 0.000076346 0.000033135 -0.000000050 23 8 0.000228104 -0.000000005 0.000003917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598156 RMS 0.000141329 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.32697 # 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 1.283912 0.760851 1.590446 2 6 0 1.283906 -0.760886 1.590442 3 6 0 2.042600 -1.408804 0.494787 4 6 0 2.688316 -0.724017 -0.462255 5 6 0 2.688331 0.723981 -0.462245 6 6 0 2.042626 1.408769 0.494804 7 1 0 0.217462 1.125141 1.538205 8 1 0 0.217452 -1.125168 1.538215 9 1 0 2.045719 -2.510147 0.513757 10 1 0 3.245356 -1.231114 -1.263832 11 1 0 3.245385 1.231078 -1.263812 12 1 0 2.045767 2.510111 0.513790 13 1 0 1.697672 -1.129886 2.569347 14 1 0 1.697666 1.129842 2.569358 15 6 0 -1.654088 -1.136760 -0.394475 16 6 0 -1.082014 -0.674441 -1.698393 17 6 0 -1.082002 0.674454 -1.698396 18 6 0 -1.654068 1.136790 -0.394480 19 1 0 -0.741394 -1.380304 -2.456556 20 1 0 -0.741370 1.380307 -2.456563 21 8 0 -1.872302 2.221956 0.111249 22 8 0 -1.872341 -2.221920 0.111260 23 8 0 -1.989748 0.000020 0.369003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521737 0.000000 3 C 2.546268 1.481848 0.000000 4 C 2.896681 2.487426 1.342316 0.000000 5 C 2.487426 2.896681 2.425212 1.447998 0.000000 6 C 1.481848 2.546268 2.817573 2.425212 1.342316 7 H 1.128163 2.167287 3.292527 3.677818 3.204360 8 H 2.167286 1.128163 2.121404 3.204367 3.677830 9 H 3.526901 2.190781 1.101510 2.134430 3.438766 10 H 3.995258 3.495036 2.137974 1.099985 2.185226 11 H 3.495036 3.995258 3.392394 2.185226 1.099985 12 H 2.190781 3.526901 3.918962 3.438766 2.134430 13 H 2.168947 1.124997 2.121455 3.215076 3.689007 14 H 1.124997 2.168946 3.296597 3.689019 3.215083 15 C 4.021527 3.565527 3.811863 4.362502 4.724781 16 C 4.298154 4.052343 3.887485 3.968108 4.207035 17 C 4.052344 4.298160 4.348926 4.207025 3.968115 18 C 3.565528 4.021540 4.575609 4.724775 4.362503 19 H 5.006459 4.567681 4.057322 4.021301 4.490914 20 H 4.567688 5.006466 4.923423 4.490900 4.021308 21 O 3.779489 4.587701 5.353128 5.459569 4.834479 22 O 4.587684 3.779483 4.016841 4.834483 5.459576 23 O 3.575980 3.575989 4.273223 4.806194 4.806195 6 7 8 9 10 6 C 0.000000 7 H 2.121404 0.000000 8 H 3.292537 2.250309 0.000000 9 H 3.918962 4.196110 2.512019 0.000000 10 H 3.392394 4.750946 4.126850 2.496973 0.000000 11 H 2.137974 4.126844 4.750960 4.312275 2.462192 12 H 1.101510 2.512024 4.196121 5.020257 4.312275 13 H 3.296587 2.887806 1.803969 2.500341 4.135073 14 H 2.121455 1.803969 2.887795 4.194777 4.760547 15 C 4.575612 3.514847 2.690369 4.049648 4.976871 16 C 4.348936 3.924627 3.516731 4.248074 4.384616 17 C 3.887498 3.516718 3.924649 4.981761 4.748270 18 C 3.811869 2.690359 3.514876 5.273847 5.510635 19 H 4.923436 4.811941 4.116148 4.226974 4.164016 20 H 4.057340 4.116143 4.811963 5.632610 4.912852 21 O 4.016845 2.757955 4.196015 6.156760 6.324947 22 O 5.353127 4.195982 2.757952 3.949212 5.391048 23 O 4.273223 2.739471 2.739495 4.754669 5.620334 11 12 13 14 15 11 H 0.000000 12 H 2.496973 0.000000 13 H 4.760533 4.194766 0.000000 14 H 4.135079 2.500335 2.259729 0.000000 15 C 5.510648 5.273855 4.474213 5.015581 0.000000 16 C 4.748289 4.981780 5.113480 5.403310 1.497067 17 C 4.384629 4.248098 5.403319 5.113478 2.303908 18 C 4.976873 4.049660 5.015601 4.474205 2.273550 19 H 4.912877 5.632632 5.592088 6.124513 2.268150 20 H 4.164029 4.227006 6.124521 5.592094 3.379481 21 O 5.391043 3.949219 5.479215 4.469863 3.403579 22 O 6.324961 6.156762 4.469868 5.479189 1.216952 23 O 5.620338 4.754671 4.440187 4.440167 1.409906 16 17 18 19 20 16 C 0.000000 17 C 1.348896 0.000000 18 C 2.303908 1.497067 0.000000 19 H 1.090447 2.216495 3.379481 0.000000 20 H 2.216495 1.090447 2.268150 2.760611 0.000000 21 O 3.505492 2.508814 1.216952 4.566054 2.929341 22 O 2.508814 3.505492 3.403579 2.929341 4.566054 23 O 2.356482 2.356482 1.409906 3.383410 3.383411 21 22 23 21 O 0.000000 22 O 4.443876 0.000000 23 O 2.239918 2.239918 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951513 0.6314910 0.5398139 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.0680103921 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945978654977E-01 A.U. after 11 cycles Convg = 0.8677D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.35D-04 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.87D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008505 0.000006635 -0.000034242 2 6 0.000008511 -0.000006637 -0.000034239 3 6 0.000179791 0.000014227 0.000085737 4 6 0.000325761 -0.000009701 0.000207488 5 6 0.000325762 0.000009694 0.000207489 6 6 0.000179791 -0.000014229 0.000085734 7 1 0.000011142 -0.000002000 -0.000016197 8 1 0.000011146 0.000001999 -0.000016194 9 1 0.000014209 0.000001007 0.000007301 10 1 0.000033294 0.000002771 0.000031639 11 1 0.000033301 -0.000002770 0.000031643 12 1 0.000014215 -0.000001008 0.000007305 13 1 -0.000016117 0.000002091 -0.000006686 14 1 -0.000016118 -0.000002088 -0.000006685 15 6 -0.000105709 0.000004017 -0.000070767 16 6 -0.000561728 -0.000013634 -0.000197317 17 6 -0.000561699 0.000013646 -0.000197304 18 6 -0.000105693 -0.000004019 -0.000070743 19 1 -0.000079281 0.000015598 -0.000002302 20 1 -0.000079279 -0.000015600 -0.000002299 21 8 0.000079336 -0.000033860 -0.000002213 22 8 0.000079352 0.000033860 -0.000002194 23 8 0.000221507 0.000000002 -0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561728 RMS 0.000132191 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.59231 # 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 1.283990 0.760849 1.589357 2 6 0 1.283985 -0.760884 1.589354 3 6 0 2.048717 -1.408799 0.497916 4 6 0 2.699939 -0.724014 -0.455383 5 6 0 2.699955 0.723978 -0.455372 6 6 0 2.048743 1.408763 0.497934 7 1 0 0.217812 1.125098 1.531324 8 1 0 0.217803 -1.125125 1.531336 9 1 0 2.051563 -2.510137 0.516777 10 1 0 3.261401 -1.231108 -1.253867 11 1 0 3.261431 1.231072 -1.253846 12 1 0 2.051612 2.510101 0.516811 13 1 0 1.692359 -1.129872 2.570528 14 1 0 1.692351 1.129829 2.570539 15 6 0 -1.657965 -1.136763 -0.396432 16 6 0 -1.100941 -0.674440 -1.706855 17 6 0 -1.100928 0.674453 -1.706858 18 6 0 -1.657945 1.136793 -0.396438 19 1 0 -0.769193 -1.380321 -2.468931 20 1 0 -0.769167 1.380325 -2.468938 21 8 0 -1.870376 2.221950 0.111761 22 8 0 -1.870415 -2.221914 0.111772 23 8 0 -1.984753 0.000020 0.370879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521734 0.000000 3 C 2.546257 1.481838 0.000000 4 C 2.896669 2.487415 1.342311 0.000000 5 C 2.487415 2.896669 2.425202 1.447993 0.000000 6 C 1.481838 2.546257 2.817561 2.425202 1.342311 7 H 1.128176 2.167262 3.292534 3.677931 3.204511 8 H 2.167261 1.128176 2.121479 3.204519 3.677944 9 H 3.526889 2.190772 1.101504 2.134414 3.438748 10 H 3.995243 3.495023 2.137971 1.099982 2.185218 11 H 3.495023 3.995243 3.392383 2.185218 1.099982 12 H 2.190772 3.526889 3.918946 3.438748 2.134414 13 H 2.168937 1.124999 2.121441 3.214976 3.688913 14 H 1.124999 2.168936 3.296573 3.688926 3.214984 15 C 4.024847 3.569272 3.822742 4.377804 4.738913 16 C 4.314274 4.069439 3.914159 4.001916 4.238937 17 C 4.069439 4.314280 4.372783 4.238926 4.001922 18 C 3.569271 4.024860 4.584675 4.738906 4.377805 19 H 5.026915 4.590089 4.091895 4.064479 4.529623 20 H 4.590094 5.026921 4.951959 4.529608 4.064486 21 O 3.777318 4.585910 5.356373 5.467004 4.842879 22 O 4.585892 3.777313 4.021176 4.842882 5.467011 23 O 3.570466 3.570476 4.274317 4.811785 4.811787 6 7 8 9 10 6 C 0.000000 7 H 2.121478 0.000000 8 H 3.292545 2.250224 0.000000 9 H 3.918946 4.196056 2.512024 0.000000 10 H 3.392383 4.751045 4.126993 2.496959 0.000000 11 H 2.137971 4.126987 4.751061 4.312254 2.462180 12 H 1.101504 2.512030 4.196068 5.020238 4.312254 13 H 3.296562 2.887754 1.803956 2.500410 4.134989 14 H 2.121442 1.803956 2.887742 4.194797 4.760465 15 C 4.584679 3.514371 2.689783 4.059644 4.994423 16 C 4.372795 3.932333 3.525348 4.272307 4.420985 17 C 3.914173 3.525334 3.932357 5.002437 4.781871 18 C 3.822748 2.689771 3.514401 5.281525 5.526491 19 H 4.951973 4.822173 4.128126 4.260000 4.212402 20 H 4.091913 4.128118 4.822197 5.657448 4.953934 21 O 4.021181 2.752956 4.192683 6.159407 6.334326 22 O 5.356373 4.192649 2.752955 3.953355 5.402055 23 O 4.274317 2.731982 2.732007 4.755420 5.628286 11 12 13 14 15 11 H 0.000000 12 H 2.496959 0.000000 13 H 4.760449 4.194785 0.000000 14 H 4.134996 2.500404 2.259701 0.000000 15 C 5.526506 5.281534 4.475217 5.016471 0.000000 16 C 4.781891 5.002458 5.128932 5.417930 1.497072 17 C 4.420998 4.272332 5.417939 5.128928 2.303912 18 C 4.994427 4.059657 5.016492 4.475208 2.273556 19 H 4.953962 5.657472 5.614099 6.144617 2.268147 20 H 4.212416 4.260034 6.144624 5.614103 3.379493 21 O 5.402052 3.953364 5.474789 4.464453 3.403576 22 O 6.334340 6.159409 4.464459 5.474762 1.216946 23 O 5.628292 4.755423 4.431282 4.431260 1.409905 16 17 18 19 20 16 C 0.000000 17 C 1.348893 0.000000 18 C 2.303912 1.497072 0.000000 19 H 1.090452 2.216507 3.379493 0.000000 20 H 2.216507 1.090452 2.268147 2.760647 0.000000 21 O 3.505491 2.508818 1.216946 4.566063 2.929334 22 O 2.508818 3.505491 3.403576 2.929334 4.566063 23 O 2.356479 2.356479 1.409905 3.383408 3.383408 21 22 23 21 O 0.000000 22 O 4.443863 0.000000 23 O 2.239910 2.239910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950018 0.6284984 0.5376635 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.7962200582 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.946838671367E-01 A.U. after 11 cycles Convg = 0.9104D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.24D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003738 0.000006840 -0.000036182 2 6 0.000003738 -0.000006834 -0.000036177 3 6 0.000165386 0.000014768 0.000078425 4 6 0.000302441 -0.000010099 0.000196584 5 6 0.000302445 0.000010094 0.000196588 6 6 0.000165388 -0.000014773 0.000078434 7 1 0.000011102 -0.000002031 -0.000015517 8 1 0.000011094 0.000002031 -0.000015519 9 1 0.000013011 0.000001049 0.000006699 10 1 0.000030559 0.000002876 0.000030664 11 1 0.000030552 -0.000002878 0.000030663 12 1 0.000013005 -0.000001049 0.000006696 13 1 -0.000015933 0.000002152 -0.000007506 14 1 -0.000015934 -0.000002155 -0.000007511 15 6 -0.000095893 0.000003702 -0.000066588 16 6 -0.000527810 -0.000013802 -0.000175879 17 6 -0.000527840 0.000013808 -0.000175892 18 6 -0.000095913 -0.000003700 -0.000066612 19 1 -0.000075113 0.000015780 0.000000709 20 1 -0.000075116 -0.000015775 0.000000706 21 8 0.000081306 -0.000034559 -0.000004647 22 8 0.000081297 0.000034559 -0.000004665 23 8 0.000214491 -0.000000004 -0.000013474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527840 RMS 0.000123743 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.85765 # 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 1.283914 0.760848 1.588147 2 6 0 1.283908 -0.760883 1.588144 3 6 0 2.054727 -1.408793 0.501008 4 6 0 2.711517 -0.724012 -0.448459 5 6 0 2.711532 0.723976 -0.448449 6 6 0 2.054753 1.408757 0.501026 7 1 0 0.218044 1.125060 1.524268 8 1 0 0.218035 -1.125086 1.524279 9 1 0 2.057290 -2.510128 0.519751 10 1 0 3.277448 -1.231103 -1.243779 11 1 0 3.277477 1.231066 -1.243759 12 1 0 2.057338 2.510092 0.519784 13 1 0 1.686819 -1.129856 2.571582 14 1 0 1.686813 1.129813 2.571594 15 6 0 -1.661752 -1.136766 -0.398369 16 6 0 -1.119936 -0.674438 -1.715155 17 6 0 -1.119924 0.674452 -1.715158 18 6 0 -1.661732 1.136796 -0.398374 19 1 0 -0.797150 -1.380338 -2.481061 20 1 0 -0.797126 1.380343 -2.481068 21 8 0 -1.868272 2.221944 0.112253 22 8 0 -1.868311 -2.221908 0.112264 23 8 0 -1.979603 0.000020 0.372681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521730 0.000000 3 C 2.546246 1.481828 0.000000 4 C 2.896657 2.487404 1.342306 0.000000 5 C 2.487404 2.896657 2.425194 1.447988 0.000000 6 C 1.481828 2.546246 2.817551 2.425194 1.342306 7 H 1.128188 2.167239 3.292548 3.678060 3.204678 8 H 2.167239 1.128188 2.121558 3.204685 3.678072 9 H 3.526877 2.190763 1.101498 2.134399 3.438732 10 H 3.995229 3.495010 2.137967 1.099979 2.185210 11 H 3.495010 3.995229 3.392372 2.185210 1.099979 12 H 2.190763 3.526877 3.918931 3.438732 2.134399 13 H 2.168925 1.125002 2.121424 3.214866 3.688810 14 H 1.125002 2.168925 3.296545 3.688822 3.214873 15 C 4.027919 3.572735 3.833418 4.392990 4.752945 16 C 4.330167 4.086285 3.940703 4.035717 4.270861 17 C 4.086286 4.330173 4.396557 4.270851 4.035723 18 C 3.572735 4.027932 4.593580 4.752938 4.392991 19 H 5.047174 4.612262 4.126348 4.107674 4.568425 20 H 4.612268 5.047181 4.980474 4.568412 4.107681 21 O 3.774830 4.583857 5.359412 5.474260 4.851072 22 O 4.583839 3.774825 4.025233 4.851075 5.474266 23 O 3.564654 3.564663 4.275165 4.817167 4.817169 6 7 8 9 10 6 C 0.000000 7 H 2.121558 0.000000 8 H 3.292559 2.250146 0.000000 9 H 3.918931 4.196007 2.512026 0.000000 10 H 3.392372 4.751162 4.127153 2.496945 0.000000 11 H 2.137967 4.127147 4.751176 4.312234 2.462169 12 H 1.101498 2.512032 4.196018 5.020221 4.312235 13 H 3.296535 2.887700 1.803939 2.500482 4.134893 14 H 2.121425 1.803939 2.887689 4.194816 4.760369 15 C 4.593583 3.513691 2.688923 4.069440 5.011918 16 C 4.396568 3.939828 3.533721 4.296432 4.457472 17 C 3.940717 3.533708 3.939851 5.023053 4.815623 18 C 3.833424 2.688913 3.513720 5.289058 5.542306 19 H 4.980487 4.832215 4.139868 4.292916 4.260926 20 H 4.126367 4.139862 4.832239 5.682286 4.995266 21 O 4.025237 2.747664 4.189165 6.161866 6.343563 22 O 5.359412 4.189132 2.747661 3.957203 5.412891 23 O 4.275165 2.724247 2.724271 4.755941 5.636062 11 12 13 14 15 11 H 0.000000 12 H 2.496945 0.000000 13 H 4.760355 4.194804 0.000000 14 H 4.134899 2.500477 2.259669 0.000000 15 C 5.542319 5.289065 4.475890 5.017065 0.000000 16 C 4.815641 5.023073 5.144064 5.432253 1.497076 17 C 4.457485 4.296456 5.432263 5.144062 2.303915 18 C 5.011921 4.069452 5.017086 4.475881 2.273562 19 H 4.995292 5.682308 5.635783 6.164435 2.268143 20 H 4.260940 4.292949 6.164443 5.635789 3.379505 21 O 5.412887 3.957211 5.470058 4.458669 3.403574 22 O 6.343577 6.161868 4.458674 5.470031 1.216941 23 O 5.636066 4.755943 4.422040 4.422019 1.409904 16 17 18 19 20 16 C 0.000000 17 C 1.348891 0.000000 18 C 2.303915 1.497076 0.000000 19 H 1.090458 2.216518 3.379505 0.000000 20 H 2.216518 1.090458 2.268143 2.760681 0.000000 21 O 3.505490 2.508822 1.216941 4.566072 2.929328 22 O 2.508822 3.505490 3.403574 2.929328 4.566072 23 O 2.356476 2.356476 1.409904 3.383405 3.383405 21 22 23 21 O 0.000000 22 O 4.443852 0.000000 23 O 2.239903 2.239903 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949277 0.6255766 0.5355432 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5333998979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.947642552256E-01 A.U. after 12 cycles Convg = 0.2817D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.55D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-04 Max=9.50D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.23D-06 Max=4.80D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.50D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000538 0.000006986 -0.000037052 2 6 0.000000538 -0.000006988 -0.000037054 3 6 0.000152457 0.000015193 0.000071984 4 6 0.000280529 -0.000010410 0.000186181 5 6 0.000280527 0.000010404 0.000186180 6 6 0.000152456 -0.000015195 0.000071981 7 1 0.000011092 -0.000002050 -0.000014746 8 1 0.000011096 0.000002050 -0.000014746 9 1 0.000011924 0.000001082 0.000006160 10 1 0.000027950 0.000002963 0.000029652 11 1 0.000027954 -0.000002962 0.000029652 12 1 0.000011927 -0.000001082 0.000006162 13 1 -0.000015572 0.000002201 -0.000008167 14 1 -0.000015571 -0.000002199 -0.000008164 15 6 -0.000087216 0.000003377 -0.000063036 16 6 -0.000496319 -0.000013962 -0.000156296 17 6 -0.000496302 0.000013972 -0.000156290 18 6 -0.000087209 -0.000003374 -0.000063023 19 1 -0.000071197 0.000015950 0.000003487 20 1 -0.000071197 -0.000015951 0.000003490 21 8 0.000082259 -0.000035247 -0.000007355 22 8 0.000082271 0.000035243 -0.000007343 23 8 0.000207066 -0.000000001 -0.000021658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496319 RMS 0.000115929 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.12299 # 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 1.283722 0.760846 1.586845 2 6 0 1.283717 -0.760881 1.586842 3 6 0 2.060641 -1.408788 0.504073 4 6 0 2.723035 -0.724010 -0.441489 5 6 0 2.723050 0.723973 -0.441479 6 6 0 2.060667 1.408752 0.504091 7 1 0 0.218198 1.125025 1.517089 8 1 0 0.218188 -1.125051 1.517100 9 1 0 2.062910 -2.510120 0.522689 10 1 0 3.293460 -1.231098 -1.233590 11 1 0 3.293489 1.231061 -1.233570 12 1 0 2.062959 2.510084 0.522722 13 1 0 1.681120 -1.129838 2.572529 14 1 0 1.681112 1.129795 2.572540 15 6 0 -1.665460 -1.136770 -0.400294 16 6 0 -1.139005 -0.674437 -1.723299 17 6 0 -1.138993 0.674452 -1.723302 18 6 0 -1.665440 1.136800 -0.400300 19 1 0 -0.825271 -1.380354 -2.492949 20 1 0 -0.825246 1.380359 -2.492955 21 8 0 -1.866004 2.221938 0.112711 22 8 0 -1.866044 -2.221902 0.112722 23 8 0 -1.974313 0.000020 0.374398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521727 0.000000 3 C 2.546235 1.481818 0.000000 4 C 2.896646 2.487393 1.342302 0.000000 5 C 2.487393 2.896646 2.425186 1.447983 0.000000 6 C 1.481818 2.546235 2.817540 2.425186 1.342302 7 H 1.128200 2.167219 3.292569 3.678201 3.204858 8 H 2.167218 1.128200 2.121642 3.204865 3.678214 9 H 3.526866 2.190754 1.101492 2.134384 3.438716 10 H 3.995215 3.494998 2.137964 1.099976 2.185203 11 H 3.494998 3.995215 3.392362 2.185203 1.099976 12 H 2.190754 3.526866 3.918917 3.438716 2.134384 13 H 2.168913 1.125005 2.121405 3.214746 3.688696 14 H 1.125005 2.168913 3.296514 3.688708 3.214753 15 C 4.030800 3.575982 3.843918 4.408056 4.766874 16 C 4.345883 4.102936 3.967139 4.069501 4.302800 17 C 4.102936 4.345889 4.420265 4.302789 4.069508 18 C 3.575982 4.030813 4.602346 4.766867 4.408057 19 H 5.067278 4.634249 4.160702 4.150873 4.607310 20 H 4.634255 5.067285 5.008979 4.607296 4.150880 21 O 3.772087 4.581595 5.362265 5.481334 4.859058 22 O 4.581577 3.772082 4.029040 4.859061 5.481341 23 O 3.558606 3.558616 4.275793 4.822340 4.822342 6 7 8 9 10 6 C 0.000000 7 H 2.121641 0.000000 8 H 3.292579 2.250077 0.000000 9 H 3.918917 4.195960 2.512025 0.000000 10 H 3.392362 4.751293 4.127328 2.496932 0.000000 11 H 2.137964 4.127322 4.751308 4.312216 2.462158 12 H 1.101492 2.512031 4.195972 5.020204 4.312216 13 H 3.296503 2.887647 1.803918 2.500557 4.134784 14 H 2.121406 1.803918 2.887635 4.194836 4.760264 15 C 4.602350 3.512868 2.687875 4.079060 5.029331 16 C 4.420277 3.947173 3.541922 4.320469 4.494044 17 C 3.967153 3.541908 3.947196 5.043625 4.849492 18 C 3.843925 2.687863 3.512898 5.296464 5.558057 19 H 5.008992 4.842123 4.151443 4.325740 4.309548 20 H 4.160720 4.151437 4.842147 5.707134 5.036809 21 O 4.029044 2.742151 4.185512 6.164157 6.352642 22 O 5.362264 4.185478 2.742149 3.960785 5.423535 23 O 4.275794 2.716336 2.716360 4.756255 5.643643 11 12 13 14 15 11 H 0.000000 12 H 2.496932 0.000000 13 H 4.760249 4.194823 0.000000 14 H 4.134790 2.500552 2.259633 0.000000 15 C 5.558071 5.296472 4.476307 5.017431 0.000000 16 C 4.849512 5.043645 5.158937 5.446334 1.497080 17 C 4.494057 4.320494 5.446344 5.158933 2.303919 18 C 5.029335 4.079073 5.017452 4.476298 2.273570 19 H 5.036835 5.707158 5.657192 6.184011 2.268139 20 H 4.309562 4.325774 6.184019 5.657196 3.379516 21 O 5.423531 3.960794 5.465089 4.452592 3.403574 22 O 6.352656 6.164159 4.452597 5.465061 1.216935 23 O 5.643648 4.756258 4.412544 4.412522 1.409904 16 17 18 19 20 16 C 0.000000 17 C 1.348889 0.000000 18 C 2.303919 1.497080 0.000000 19 H 1.090463 2.216530 3.379516 0.000000 20 H 2.216530 1.090463 2.268139 2.760713 0.000000 21 O 3.505489 2.508825 1.216935 4.566081 2.929323 22 O 2.508825 3.505489 3.403574 2.929323 4.566081 23 O 2.356473 2.356473 1.409904 3.383401 3.383402 21 22 23 21 O 0.000000 22 O 4.443840 0.000000 23 O 2.239896 2.239896 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949257 0.6227167 0.5334479 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2784997857 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.948394272440E-01 A.U. after 11 cycles Convg = 0.9887D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.43D-04 Max=9.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=4.74D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001272 0.000007073 -0.000036958 2 6 -0.000001276 -0.000007068 -0.000036958 3 6 0.000140916 0.000015485 0.000066354 4 6 0.000259919 -0.000010634 0.000176179 5 6 0.000259920 0.000010628 0.000176181 6 6 0.000140918 -0.000015487 0.000066357 7 1 0.000011108 -0.000002051 -0.000013898 8 1 0.000011104 0.000002051 -0.000013899 9 1 0.000010984 0.000001105 0.000005701 10 1 0.000025497 0.000003020 0.000028594 11 1 0.000025494 -0.000003021 0.000028593 12 1 0.000010981 -0.000001106 0.000005699 13 1 -0.000015048 0.000002227 -0.000008649 14 1 -0.000015048 -0.000002228 -0.000008651 15 6 -0.000079601 0.000003070 -0.000059985 16 6 -0.000466984 -0.000014121 -0.000138386 17 6 -0.000467006 0.000014127 -0.000138395 18 6 -0.000079612 -0.000003068 -0.000059999 19 1 -0.000067498 0.000016116 0.000006063 20 1 -0.000067501 -0.000016113 0.000006062 21 8 0.000082332 -0.000035898 -0.000010248 22 8 0.000082330 0.000035896 -0.000010260 23 8 0.000199342 -0.000000003 -0.000029497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467006 RMS 0.000108694 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.38833 # 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 1.283459 0.760844 1.585483 2 6 0 1.283454 -0.760879 1.585479 3 6 0 2.066476 -1.408783 0.507124 4 6 0 2.734478 -0.724008 -0.434481 5 6 0 2.734493 0.723971 -0.434470 6 6 0 2.066502 1.408747 0.507142 7 1 0 0.218315 1.124995 1.509846 8 1 0 0.218305 -1.125020 1.509856 9 1 0 2.068444 -2.510112 0.525604 10 1 0 3.309400 -1.231092 -1.223322 11 1 0 3.309429 1.231055 -1.223302 12 1 0 2.068493 2.510076 0.525637 13 1 0 1.675327 -1.129819 2.573388 14 1 0 1.675320 1.129776 2.573400 15 6 0 -1.669103 -1.136774 -0.402218 16 6 0 -1.158155 -0.674436 -1.731290 17 6 0 -1.158143 0.674451 -1.731293 18 6 0 -1.669083 1.136804 -0.402224 19 1 0 -0.853558 -1.380369 -2.504594 20 1 0 -0.853534 1.380375 -2.504601 21 8 0 -1.863590 2.221933 0.113122 22 8 0 -1.863629 -2.221897 0.113133 23 8 0 -1.968898 0.000020 0.376017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521724 0.000000 3 C 2.546224 1.481807 0.000000 4 C 2.896635 2.487382 1.342298 0.000000 5 C 2.487382 2.896635 2.425178 1.447979 0.000000 6 C 1.481807 2.546224 2.817531 2.425178 1.342298 7 H 1.128210 2.167201 3.292594 3.678354 3.205048 8 H 2.167201 1.128210 2.121727 3.205056 3.678366 9 H 3.526855 2.190745 1.101486 2.134369 3.438700 10 H 3.995201 3.494985 2.137961 1.099973 2.185195 11 H 3.494985 3.995201 3.392352 2.185195 1.099973 12 H 2.190745 3.526854 3.918904 3.438700 2.134369 13 H 2.168899 1.125009 2.121383 3.214617 3.688575 14 H 1.125009 2.168899 3.296479 3.688587 3.214624 15 C 4.033551 3.579082 3.854276 4.423001 4.780698 16 C 4.361478 4.119452 3.993496 4.103262 4.334743 17 C 4.119453 4.361485 4.443934 4.334733 4.103269 18 C 3.579083 4.033564 4.611001 4.780691 4.423003 19 H 5.087275 4.656102 4.194979 4.194064 4.646264 20 H 4.656108 5.087282 5.037494 4.646251 4.194072 21 O 3.769157 4.579180 5.364956 5.488229 4.866838 22 O 4.579162 3.769152 4.032630 4.866841 5.488236 23 O 3.552392 3.552402 4.276232 4.827305 4.827306 6 7 8 9 10 6 C 0.000000 7 H 2.121727 0.000000 8 H 3.292605 2.250015 0.000000 9 H 3.918904 4.195916 2.512020 0.000000 10 H 3.392352 4.751437 4.127515 2.496919 0.000000 11 H 2.137961 4.127509 4.751451 4.312198 2.462148 12 H 1.101486 2.512026 4.195928 5.020188 4.312198 13 H 3.296469 2.887592 1.803894 2.500635 4.134665 14 H 2.121384 1.803894 2.887581 4.194854 4.760148 15 C 4.611004 3.511970 2.686722 4.088542 5.046642 16 C 4.443945 3.954438 3.550028 4.344447 4.530667 17 C 3.993510 3.550015 3.954461 5.064178 4.883449 18 C 3.854282 2.686712 3.511999 5.303770 5.573727 19 H 5.037506 4.851957 4.162920 4.358499 4.358229 20 H 4.194998 4.162914 4.851980 5.732014 5.078529 21 O 4.032635 2.736501 4.181776 6.166302 6.361548 22 O 5.364955 4.181744 2.736499 3.964139 5.433970 23 O 4.276232 2.708328 2.708351 4.756393 5.651014 11 12 13 14 15 11 H 0.000000 12 H 2.496919 0.000000 13 H 4.760133 4.194842 0.000000 14 H 4.134672 2.500629 2.259594 0.000000 15 C 5.573740 5.303777 4.476549 5.017641 0.000000 16 C 4.883468 5.064197 5.173611 5.460231 1.497082 17 C 4.530681 4.344472 5.460241 5.173608 2.303922 18 C 5.046646 4.088554 5.017661 4.476541 2.273578 19 H 5.078554 5.732036 5.678374 6.203392 2.268135 20 H 4.358243 4.358532 6.203400 5.678379 3.379527 21 O 5.433966 3.964148 5.459952 4.446309 3.403573 22 O 6.361561 6.166304 4.446313 5.459925 1.216930 23 O 5.651019 4.756395 4.402880 4.402859 1.409903 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 C 2.303922 1.497082 0.000000 19 H 1.090468 2.216541 3.379527 0.000000 20 H 2.216541 1.090468 2.268135 2.760744 0.000000 21 O 3.505488 2.508829 1.216930 4.566090 2.929318 22 O 2.508829 3.505488 3.403573 2.929318 4.566090 23 O 2.356468 2.356468 1.409904 3.383398 3.383398 21 22 23 21 O 0.000000 22 O 4.443830 0.000000 23 O 2.239889 2.239889 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949920 0.6199093 0.5313722 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0303534032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949097465672E-01 A.U. after 11 cycles Convg = 0.8378D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.45D-04 Max=9.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.69D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.42D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001889 0.000007097 -0.000035995 2 6 -0.000001889 -0.000007098 -0.000035994 3 6 0.000130585 0.000015625 0.000061452 4 6 0.000240647 -0.000010741 0.000166560 5 6 0.000240651 0.000010736 0.000166561 6 6 0.000130586 -0.000015625 0.000061451 7 1 0.000011112 -0.000002038 -0.000012989 8 1 0.000011116 0.000002037 -0.000012986 9 1 0.000010125 0.000001117 0.000005286 10 1 0.000023191 0.000003050 0.000027479 11 1 0.000023196 -0.000003049 0.000027481 12 1 0.000010129 -0.000001118 0.000005290 13 1 -0.000014379 0.000002236 -0.000008971 14 1 -0.000014381 -0.000002234 -0.000008969 15 6 -0.000072868 0.000002755 -0.000057395 16 6 -0.000439727 -0.000014268 -0.000122035 17 6 -0.000439695 0.000014277 -0.000122025 18 6 -0.000072851 -0.000002756 -0.000057373 19 1 -0.000064020 0.000016268 0.000008435 20 1 -0.000064017 -0.000016269 0.000008439 21 8 0.000081538 -0.000036531 -0.000013343 22 8 0.000081555 0.000036529 -0.000013323 23 8 0.000191285 0.000000000 -0.000037037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439727 RMS 0.000101986 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.65367 # 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 1.283169 0.760843 1.584092 2 6 0 1.283163 -0.760878 1.584088 3 6 0 2.072246 -1.408779 0.510172 4 6 0 2.745835 -0.724006 -0.427441 5 6 0 2.745850 0.723969 -0.427430 6 6 0 2.072272 1.408743 0.510191 7 1 0 0.218438 1.124967 1.502594 8 1 0 0.218429 -1.124994 1.502607 9 1 0 2.073908 -2.510105 0.528507 10 1 0 3.325234 -1.231087 -1.212996 11 1 0 3.325264 1.231050 -1.212975 12 1 0 2.073957 2.510069 0.528542 13 1 0 1.669512 -1.129797 2.574183 14 1 0 1.669503 1.129755 2.574194 15 6 0 -1.672694 -1.136778 -0.404152 16 6 0 -1.177394 -0.674436 -1.739135 17 6 0 -1.177381 0.674451 -1.739138 18 6 0 -1.672673 1.136808 -0.404158 19 1 0 -0.882015 -1.380384 -2.516000 20 1 0 -0.881990 1.380390 -2.516006 21 8 0 -1.861046 2.221927 0.113470 22 8 0 -1.861085 -2.221891 0.113481 23 8 0 -1.963376 0.000020 0.377527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521720 0.000000 3 C 2.546213 1.481797 0.000000 4 C 2.896624 2.487371 1.342295 0.000000 5 C 2.487371 2.896624 2.425171 1.447975 0.000000 6 C 1.481797 2.546213 2.817521 2.425171 1.342295 7 H 1.128220 2.167185 3.292624 3.678514 3.205247 8 H 2.167185 1.128220 2.121814 3.205254 3.678527 9 H 3.526843 2.190736 1.101480 2.134355 3.438685 10 H 3.995187 3.494973 2.137958 1.099970 2.185188 11 H 3.494973 3.995187 3.392343 2.185188 1.099970 12 H 2.190736 3.526843 3.918891 3.438685 2.134355 13 H 2.168885 1.125012 2.121359 3.214480 3.688446 14 H 1.125012 2.168884 3.296443 3.688459 3.214488 15 C 4.036236 3.582107 3.864524 4.437828 4.794419 16 C 4.377011 4.135895 4.019800 4.136994 4.366686 17 C 4.135895 4.377017 4.467585 4.366675 4.137001 18 C 3.582107 4.036249 4.619570 4.794412 4.437830 19 H 5.107213 4.677874 4.229206 4.237241 4.685279 20 H 4.677879 5.107220 5.066037 4.685264 4.237248 21 O 3.766110 4.576669 5.367512 5.494948 4.874417 22 O 4.576651 3.766105 4.036038 4.874420 5.494955 23 O 3.546083 3.546093 4.276511 4.832065 4.832067 6 7 8 9 10 6 C 0.000000 7 H 2.121814 0.000000 8 H 3.292635 2.249961 0.000000 9 H 3.918891 4.195874 2.512012 0.000000 10 H 3.392343 4.751590 4.127711 2.496906 0.000000 11 H 2.137958 4.127704 4.751606 4.312180 2.462138 12 H 1.101480 2.512018 4.195887 5.020173 4.312180 13 H 3.296432 2.887538 1.803868 2.500714 4.134538 14 H 2.121360 1.803868 2.887526 4.194872 4.760024 15 C 4.619574 3.511062 2.685556 4.097914 5.063833 16 C 4.467597 3.961692 3.558119 4.368391 4.567312 17 C 4.019815 3.558104 3.961716 5.084731 4.917464 18 C 3.864531 2.685544 3.511092 5.310999 5.589296 19 H 5.066051 4.861777 4.174374 4.391215 4.406933 20 H 4.229224 4.174366 4.861802 5.756939 5.120389 21 O 4.036043 2.730795 4.178013 6.168326 6.370269 22 O 5.367511 4.177980 2.730793 3.967301 5.444184 23 O 4.276512 2.700296 2.700320 4.756383 5.658161 11 12 13 14 15 11 H 0.000000 12 H 2.496906 0.000000 13 H 4.760009 4.194859 0.000000 14 H 4.134544 2.500709 2.259552 0.000000 15 C 5.589310 5.311008 4.476702 5.017768 0.000000 16 C 4.917484 5.084752 5.188153 5.474005 1.497084 17 C 4.567326 4.368417 5.474015 5.188149 2.303925 18 C 5.063838 4.097928 5.017790 4.476693 2.273587 19 H 5.120416 5.756963 5.699389 6.222629 2.268130 20 H 4.406947 4.391249 6.222638 5.699393 3.379537 21 O 5.444181 3.967311 5.454723 4.439908 3.403574 22 O 6.370283 6.168329 4.439914 5.454695 1.216925 23 O 5.658167 4.756386 4.393137 4.393115 1.409903 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 C 2.303925 1.497084 0.000000 19 H 1.090472 2.216552 3.379537 0.000000 20 H 2.216552 1.090472 2.268130 2.760774 0.000000 21 O 3.505488 2.508832 1.216925 4.566099 2.929314 22 O 2.508832 3.505488 3.403574 2.929314 4.566099 23 O 2.356462 2.356462 1.409903 3.383393 3.383393 21 22 23 21 O 0.000000 22 O 4.443819 0.000000 23 O 2.239882 2.239882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951228 0.6171444 0.5293102 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.7877561434 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949755459462E-01 A.U. after 11 cycles Convg = 0.8726D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=9.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.38D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001544 0.000007060 -0.000034328 2 6 -0.000001548 -0.000007053 -0.000034329 3 6 0.000121365 0.000015619 0.000057197 4 6 0.000222616 -0.000010757 0.000157276 5 6 0.000222619 0.000010752 0.000157278 6 6 0.000121366 -0.000015620 0.000057204 7 1 0.000011098 -0.000002007 -0.000012038 8 1 0.000011091 0.000002008 -0.000012040 9 1 0.000009384 0.000001119 0.000004936 10 1 0.000021058 0.000003048 0.000026317 11 1 0.000021052 -0.000003050 0.000026316 12 1 0.000009380 -0.000001119 0.000004933 13 1 -0.000013597 0.000002220 -0.000009125 14 1 -0.000013597 -0.000002223 -0.000009130 15 6 -0.000066979 0.000002480 -0.000055172 16 6 -0.000414238 -0.000014414 -0.000107065 17 6 -0.000414271 0.000014418 -0.000107074 18 6 -0.000067000 -0.000002485 -0.000055196 19 1 -0.000060726 0.000016417 0.000010636 20 1 -0.000060729 -0.000016412 0.000010632 21 8 0.000080073 -0.000037109 -0.000016498 22 8 0.000080063 0.000037111 -0.000016515 23 8 0.000183064 -0.000000003 -0.000044217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414271 RMS 0.000095761 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 15.91901 # 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 1.282893 0.760841 1.582704 2 6 0 1.282887 -0.760876 1.582700 3 6 0 2.077968 -1.408774 0.513231 4 6 0 2.757095 -0.724004 -0.420376 5 6 0 2.757111 0.723967 -0.420365 6 6 0 2.077994 1.408738 0.513248 7 1 0 0.218607 1.124944 1.495393 8 1 0 0.218597 -1.124969 1.495403 9 1 0 2.079321 -2.510098 0.531415 10 1 0 3.340932 -1.231083 -1.202636 11 1 0 3.340961 1.231045 -1.202616 12 1 0 2.079370 2.510061 0.531449 13 1 0 1.663736 -1.129775 2.574935 14 1 0 1.663730 1.129732 2.574946 15 6 0 -1.676245 -1.136783 -0.406106 16 6 0 -1.196727 -0.674435 -1.746838 17 6 0 -1.196715 0.674451 -1.746841 18 6 0 -1.676226 1.136813 -0.406112 19 1 0 -0.910645 -1.380398 -2.527168 20 1 0 -0.910622 1.380404 -2.527175 21 8 0 -1.858390 2.221922 0.113742 22 8 0 -1.858429 -2.221886 0.113753 23 8 0 -1.957762 0.000019 0.378914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521717 0.000000 3 C 2.546203 1.481786 0.000000 4 C 2.896613 2.487361 1.342291 0.000000 5 C 2.487361 2.896613 2.425164 1.447971 0.000000 6 C 1.481786 2.546203 2.817512 2.425164 1.342291 7 H 1.128228 2.167171 3.292657 3.678682 3.205450 8 H 2.167171 1.128228 2.121902 3.205457 3.678694 9 H 3.526832 2.190727 1.101474 2.134342 3.438671 10 H 3.995173 3.494960 2.137955 1.099967 2.185181 11 H 3.494960 3.995173 3.392334 2.185181 1.099967 12 H 2.190727 3.526832 3.918878 3.438671 2.134342 13 H 2.168869 1.125016 2.121333 3.214338 3.688313 14 H 1.125016 2.168869 3.296404 3.688324 3.214345 15 C 4.038916 3.585125 3.874697 4.452539 4.808039 16 C 4.392537 4.152322 4.046083 4.170692 4.398624 17 C 4.152324 4.392543 4.491247 4.398614 4.170699 18 C 3.585126 4.038929 4.628085 4.808033 4.452541 19 H 5.127140 4.699618 4.263407 4.280391 4.724342 20 H 4.699624 5.127147 5.094629 4.724329 4.280399 21 O 3.763014 4.574117 5.369959 5.501497 4.881802 22 O 4.574100 3.763008 4.039301 4.881804 5.501504 23 O 3.539747 3.539756 4.276664 4.836626 4.836628 6 7 8 9 10 6 C 0.000000 7 H 2.121901 0.000000 8 H 3.292667 2.249913 0.000000 9 H 3.918878 4.195836 2.512001 0.000000 10 H 3.392334 4.751751 4.127912 2.496894 0.000000 11 H 2.137955 4.127906 4.751765 4.312163 2.462127 12 H 1.101474 2.512007 4.195847 5.020159 4.312163 13 H 3.296394 2.887484 1.803840 2.500795 4.134404 14 H 2.121334 1.803840 2.887473 4.194889 4.759893 15 C 4.628088 3.510210 2.684456 4.107216 5.080888 16 C 4.491258 3.969005 3.566265 4.392332 4.603951 17 C 4.046097 3.566254 3.969026 5.105312 4.951511 18 C 3.874704 2.684447 3.510238 5.318181 5.604753 19 H 5.094642 4.871647 4.185870 4.423918 4.455625 20 H 4.263426 4.185865 4.871670 5.781932 5.162361 21 O 4.039306 2.725113 4.174272 6.170254 6.378797 22 O 5.369959 4.174240 2.725109 3.970313 5.454167 23 O 4.276664 2.692316 2.692338 4.756257 5.665075 11 12 13 14 15 11 H 0.000000 12 H 2.496894 0.000000 13 H 4.759879 4.194877 0.000000 14 H 4.134410 2.500789 2.259507 0.000000 15 C 5.604766 5.318189 4.476844 5.017888 0.000000 16 C 4.951530 5.105332 5.202624 5.487718 1.497085 17 C 4.603964 4.392358 5.487728 5.202622 2.303928 18 C 5.080892 4.107229 5.017908 4.476836 2.273596 19 H 5.162386 5.781955 5.720289 6.241773 2.268126 20 H 4.455639 4.423952 6.241782 5.720294 3.379548 21 O 5.454163 3.970323 5.449469 4.433479 3.403574 22 O 6.378811 6.170256 4.433483 5.449442 1.216920 23 O 5.665080 4.756260 4.383399 4.383379 1.409903 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303928 1.497085 0.000000 19 H 1.090477 2.216562 3.379548 0.000000 20 H 2.216562 1.090477 2.268126 2.760802 0.000000 21 O 3.505488 2.508835 1.216920 4.566107 2.929311 22 O 2.508835 3.505488 3.403574 2.929311 4.566107 23 O 2.356456 2.356456 1.409903 3.383388 3.383388 21 22 23 21 O 0.000000 22 O 4.443808 0.000000 23 O 2.239875 2.239875 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953144 0.6144127 0.5272563 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5495179921 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950371314890E-01 A.U. after 11 cycles Convg = 0.8315D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=9.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.54D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.33D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000482 0.000006960 -0.000032112 2 6 -0.000000483 -0.000006962 -0.000032112 3 6 0.000113097 0.000015467 0.000053522 4 6 0.000205817 -0.000010659 0.000148311 5 6 0.000205815 0.000010656 0.000148312 6 6 0.000113103 -0.000015468 0.000053520 7 1 0.000011035 -0.000001964 -0.000011077 8 1 0.000011043 0.000001965 -0.000011075 9 1 0.000008719 0.000001110 0.000004626 10 1 0.000019076 0.000003020 0.000025106 11 1 0.000019084 -0.000003019 0.000025108 12 1 0.000008724 -0.000001110 0.000004630 13 1 -0.000012733 0.000002191 -0.000009146 14 1 -0.000012732 -0.000002188 -0.000009141 15 6 -0.000061847 0.000002224 -0.000053321 16 6 -0.000390487 -0.000014547 -0.000093378 17 6 -0.000390452 0.000014554 -0.000093369 18 6 -0.000061830 -0.000002221 -0.000053297 19 1 -0.000057611 0.000016549 0.000012662 20 1 -0.000057609 -0.000016551 0.000012666 21 8 0.000077988 -0.000037663 -0.000019710 22 8 0.000078006 0.000037660 -0.000019692 23 8 0.000174760 -0.000000001 -0.000051032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390487 RMS 0.000089981 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.18435 # 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 1.282670 0.760840 1.581348 2 6 0 1.282664 -0.760874 1.581345 3 6 0 2.083657 -1.408770 0.516309 4 6 0 2.768250 -0.724002 -0.413294 5 6 0 2.768266 0.723965 -0.413283 6 6 0 2.083684 1.408734 0.516327 7 1 0 0.218857 1.124923 1.488288 8 1 0 0.218847 -1.124949 1.488300 9 1 0 2.084701 -2.510091 0.534338 10 1 0 3.356464 -1.231078 -1.192266 11 1 0 3.356494 1.231040 -1.192245 12 1 0 2.084752 2.510054 0.534373 13 1 0 1.658062 -1.129751 2.575667 14 1 0 1.658055 1.129709 2.575678 15 6 0 -1.679772 -1.136787 -0.408089 16 6 0 -1.216162 -0.674435 -1.754403 17 6 0 -1.216149 0.674450 -1.754407 18 6 0 -1.679751 1.136818 -0.408095 19 1 0 -0.939452 -1.380411 -2.538101 20 1 0 -0.939427 1.380418 -2.538107 21 8 0 -1.855641 2.221917 0.113925 22 8 0 -1.855680 -2.221881 0.113936 23 8 0 -1.952070 0.000019 0.380169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521714 0.000000 3 C 2.546192 1.481776 0.000000 4 C 2.896602 2.487350 1.342288 0.000000 5 C 2.487350 2.896602 2.425158 1.447967 0.000000 6 C 1.481776 2.546192 2.817503 2.425158 1.342288 7 H 1.128236 2.167159 3.292692 3.678851 3.205655 8 H 2.167159 1.128236 2.121989 3.205663 3.678864 9 H 3.526822 2.190718 1.101469 2.134328 3.438657 10 H 3.995159 3.494947 2.137953 1.099963 2.185174 11 H 3.494947 3.995159 3.392325 2.185174 1.099963 12 H 2.190718 3.526822 3.918866 3.438657 2.134328 13 H 2.168853 1.125020 2.121306 3.214193 3.688176 14 H 1.125020 2.168852 3.296364 3.688188 3.214201 15 C 4.041647 3.588201 3.884827 4.467137 4.821563 16 C 4.408108 4.168791 4.072368 4.204351 4.430552 17 C 4.168792 4.408114 4.514939 4.430541 4.204358 18 C 3.588201 4.041660 4.636569 4.821555 4.467139 19 H 5.147100 4.721383 4.297605 4.323509 4.763447 20 H 4.721388 5.147107 5.123286 4.763432 4.323517 21 O 3.759930 4.571578 5.372324 5.507882 4.889000 22 O 4.571560 3.759924 4.042453 4.889002 5.507889 23 O 3.533443 3.533453 4.276717 4.840993 4.840995 6 7 8 9 10 6 C 0.000000 7 H 2.121988 0.000000 8 H 3.292703 2.249872 0.000000 9 H 3.918866 4.195798 2.511986 0.000000 10 H 3.392325 4.751914 4.128116 2.496881 0.000000 11 H 2.137953 4.128109 4.751930 4.312146 2.462118 12 H 1.101469 2.511992 4.195811 5.020145 4.312146 13 H 3.296352 2.887432 1.803811 2.500876 4.134266 14 H 2.121306 1.803810 2.887420 4.194906 4.759760 15 C 4.636574 3.509469 2.683502 4.116477 5.097793 16 C 4.514952 3.976432 3.574540 4.416295 4.640555 17 C 4.072383 3.574526 3.976455 5.125941 4.985562 18 C 3.884834 2.683490 3.509498 5.325338 5.620082 19 H 5.123301 4.881617 4.197478 4.456631 4.504272 20 H 4.297624 4.197470 4.881640 5.807007 5.204410 21 O 4.042459 2.719523 4.170601 6.172110 6.387123 22 O 5.372324 4.170568 2.719521 3.973211 5.463909 23 O 4.276718 2.684447 2.684471 4.756043 5.671744 11 12 13 14 15 11 H 0.000000 12 H 2.496881 0.000000 13 H 4.759744 4.194893 0.000000 14 H 4.134273 2.500870 2.259460 0.000000 15 C 5.620096 5.325347 4.477051 5.018063 0.000000 16 C 4.985583 5.125963 5.217086 5.501424 1.497086 17 C 4.640570 4.416322 5.501434 5.217082 2.303931 18 C 5.097798 4.116492 5.018084 4.477042 2.273605 19 H 5.204437 5.807032 5.741126 6.260869 2.268121 20 H 4.504287 4.456666 6.260877 5.741130 3.379557 21 O 5.463906 3.973222 5.444260 4.427099 3.403575 22 O 6.387138 6.172113 4.427104 5.444231 1.216915 23 O 5.671750 4.756047 4.373745 4.373723 1.409903 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303931 1.497086 0.000000 19 H 1.090482 2.216572 3.379557 0.000000 20 H 2.216572 1.090482 2.268121 2.760829 0.000000 21 O 3.505487 2.508837 1.216915 4.566115 2.929308 22 O 2.508837 3.505487 3.403575 2.929308 4.566115 23 O 2.356449 2.356449 1.409903 3.383383 3.383383 21 22 23 21 O 0.000000 22 O 4.443797 0.000000 23 O 2.239869 2.239869 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955635 0.6117055 0.5252055 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.3145458169 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950947864872E-01 A.U. after 11 cycles Convg = 0.8323D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=9.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.49D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.28D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001068 0.000006817 -0.000029517 2 6 0.000001061 -0.000006810 -0.000029519 3 6 0.000105661 0.000015187 0.000050318 4 6 0.000190196 -0.000010471 0.000139665 5 6 0.000190201 0.000010465 0.000139666 6 6 0.000105661 -0.000015187 0.000050327 7 1 0.000010943 -0.000001910 -0.000010122 8 1 0.000010934 0.000001912 -0.000010125 9 1 0.000008136 0.000001091 0.000004361 10 1 0.000017270 0.000002963 0.000023865 11 1 0.000017261 -0.000002965 0.000023862 12 1 0.000008131 -0.000001091 0.000004358 13 1 -0.000011823 0.000002140 -0.000009037 14 1 -0.000011823 -0.000002142 -0.000009041 15 6 -0.000057291 0.000002005 -0.000051667 16 6 -0.000368183 -0.000014672 -0.000080808 17 6 -0.000368218 0.000014675 -0.000080818 18 6 -0.000057311 -0.000002007 -0.000051693 19 1 -0.000054650 0.000016678 0.000014539 20 1 -0.000054654 -0.000016673 0.000014535 21 8 0.000075479 -0.000038150 -0.000022847 22 8 0.000075469 0.000038149 -0.000022865 23 8 0.000166481 -0.000000003 -0.000057438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368218 RMS 0.000084611 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.44969 # 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 1.282532 0.760838 1.580050 2 6 0 1.282525 -0.760873 1.580047 3 6 0 2.089327 -1.408765 0.519418 4 6 0 2.779293 -0.724001 -0.406203 5 6 0 2.779308 0.723963 -0.406192 6 6 0 2.089353 1.408729 0.519435 7 1 0 0.219217 1.124906 1.481324 8 1 0 0.219205 -1.124930 1.481333 9 1 0 2.090066 -2.510084 0.537289 10 1 0 3.371809 -1.231073 -1.181904 11 1 0 3.371838 1.231035 -1.181884 12 1 0 2.090115 2.510047 0.537322 13 1 0 1.652536 -1.129728 2.576398 14 1 0 1.652531 1.129685 2.576409 15 6 0 -1.683282 -1.136792 -0.410109 16 6 0 -1.235701 -0.674435 -1.761835 17 6 0 -1.235690 0.674451 -1.761838 18 6 0 -1.683262 1.136822 -0.410114 19 1 0 -0.968435 -1.380423 -2.548798 20 1 0 -0.968411 1.380431 -2.548804 21 8 0 -1.852814 2.221911 0.114009 22 8 0 -1.852852 -2.221875 0.114019 23 8 0 -1.946312 0.000019 0.381283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521711 0.000000 3 C 2.546182 1.481765 0.000000 4 C 2.896591 2.487340 1.342285 0.000000 5 C 2.487340 2.896591 2.425151 1.447964 0.000000 6 C 1.481765 2.546182 2.817495 2.425151 1.342285 7 H 1.128242 2.167148 3.292729 3.679021 3.205860 8 H 2.167148 1.128242 2.122074 3.205867 3.679033 9 H 3.526811 2.190709 1.101464 2.134315 3.438644 10 H 3.995145 3.494934 2.137950 1.099960 2.185167 11 H 3.494934 3.995145 3.392316 2.185167 1.099960 12 H 2.190709 3.526811 3.918854 3.438644 2.134315 13 H 2.168836 1.125024 2.121278 3.214048 3.688039 14 H 1.125024 2.168836 3.296321 3.688050 3.214055 15 C 4.044476 3.591385 3.894941 4.481627 4.834991 16 C 4.423766 4.185344 4.098679 4.237968 4.462464 17 C 4.185346 4.423771 4.538684 4.462454 4.237975 18 C 3.591386 4.044488 4.645049 4.834984 4.481629 19 H 5.167130 4.743207 4.331819 4.366585 4.802580 20 H 4.743214 5.167137 5.152025 4.802568 4.366593 21 O 3.756914 4.569093 5.374629 5.514111 4.896019 22 O 4.569076 3.756908 4.045525 4.896021 5.514118 23 O 3.527226 3.527234 4.276697 4.845171 4.845173 6 7 8 9 10 6 C 0.000000 7 H 2.122074 0.000000 8 H 3.292739 2.249835 0.000000 9 H 3.918854 4.195763 2.511970 0.000000 10 H 3.392316 4.752079 4.128318 2.496869 0.000000 11 H 2.137950 4.128312 4.752093 4.312130 2.462108 12 H 1.101464 2.511975 4.195774 5.020131 4.312130 13 H 3.296312 2.887380 1.803781 2.500957 4.134127 14 H 2.121278 1.803781 2.887369 4.194921 4.759623 15 C 4.645052 3.508888 2.682751 4.125730 5.114538 16 C 4.538695 3.984030 3.582993 4.440305 4.677106 17 C 4.098693 3.582983 3.984050 5.146639 5.019601 18 C 3.894949 2.682742 3.508914 5.332495 5.635276 19 H 5.152038 4.891735 4.209242 4.489375 4.552848 20 H 4.331838 4.209238 4.891756 5.832183 5.246511 21 O 4.045530 2.714089 4.167035 6.173916 6.395246 22 O 5.374629 4.167005 2.714085 3.976031 5.473408 23 O 4.276698 2.676747 2.676768 4.755766 5.678165 11 12 13 14 15 11 H 0.000000 12 H 2.496869 0.000000 13 H 4.759610 4.194910 0.000000 14 H 4.134133 2.500951 2.259412 0.000000 15 C 5.635289 5.332503 4.477382 5.018352 0.000000 16 C 5.019619 5.146660 5.231584 5.515170 1.497086 17 C 4.677119 4.440330 5.515179 5.231582 2.303934 18 C 5.114543 4.125744 5.018372 4.477375 2.273614 19 H 5.246536 5.832206 5.761941 6.279956 2.268117 20 H 4.552862 4.489409 6.279965 5.761946 3.379567 21 O 5.473405 3.976041 5.439147 4.420839 3.403576 22 O 6.395259 6.173919 4.420841 5.439120 1.216910 23 O 5.678170 4.755769 4.364237 4.364218 1.409903 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303934 1.497086 0.000000 19 H 1.090487 2.216582 3.379567 0.000000 20 H 2.216582 1.090487 2.268117 2.760854 0.000000 21 O 3.505487 2.508840 1.216910 4.566123 2.929305 22 O 2.508840 3.505487 3.403576 2.929305 4.566123 23 O 2.356441 2.356441 1.409903 3.383377 3.383377 21 22 23 21 O 0.000000 22 O 4.443786 0.000000 23 O 2.239862 2.239862 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0958673 0.6090156 0.5231533 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0819004843 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951487745990E-01 A.U. after 11 cycles Convg = 0.9323D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.55D-04 Max=9.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.42D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.43D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.21D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002866 0.000006628 -0.000026717 2 6 0.000002867 -0.000006630 -0.000026717 3 6 0.000098909 0.000014798 0.000047509 4 6 0.000175729 -0.000010205 0.000131362 5 6 0.000175725 0.000010203 0.000131361 6 6 0.000098917 -0.000014798 0.000047506 7 1 0.000010789 -0.000001849 -0.000009200 8 1 0.000010798 0.000001850 -0.000009198 9 1 0.000007603 0.000001064 0.000004121 10 1 0.000015609 0.000002890 0.000022604 11 1 0.000015619 -0.000002888 0.000022608 12 1 0.000007610 -0.000001064 0.000004126 13 1 -0.000010899 0.000002082 -0.000008846 14 1 -0.000010898 -0.000002078 -0.000008839 15 6 -0.000053268 0.000001812 -0.000050271 16 6 -0.000347327 -0.000014783 -0.000069276 17 6 -0.000347288 0.000014790 -0.000069267 18 6 -0.000053250 -0.000001813 -0.000050245 19 1 -0.000051843 0.000016790 0.000016269 20 1 -0.000051840 -0.000016793 0.000016274 21 8 0.000072618 -0.000038599 -0.000025888 22 8 0.000072635 0.000038598 -0.000025868 23 8 0.000158319 -0.000000001 -0.000063408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347327 RMS 0.000079624 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.71503 # 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 1.282501 0.760837 1.578829 2 6 0 1.282495 -0.760871 1.578825 3 6 0 2.094988 -1.408761 0.522563 4 6 0 2.790217 -0.723999 -0.399108 5 6 0 2.790233 0.723962 -0.399097 6 6 0 2.095016 1.408725 0.522582 7 1 0 0.219707 1.124889 1.474528 8 1 0 0.219696 -1.124913 1.474540 9 1 0 2.095425 -2.510077 0.540273 10 1 0 3.386948 -1.231068 -1.171569 11 1 0 3.386979 1.231030 -1.171547 12 1 0 2.095477 2.510041 0.540309 13 1 0 1.647198 -1.129703 2.577145 14 1 0 1.647190 1.129661 2.577156 15 6 0 -1.686786 -1.136797 -0.412171 16 6 0 -1.255349 -0.674435 -1.769134 17 6 0 -1.255336 0.674451 -1.769138 18 6 0 -1.686766 1.136827 -0.412176 19 1 0 -0.997593 -1.380435 -2.559259 20 1 0 -0.997568 1.380443 -2.559265 21 8 0 -1.849921 2.221905 0.113983 22 8 0 -1.849960 -2.221870 0.113994 23 8 0 -1.940499 0.000019 0.382249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521708 0.000000 3 C 2.546171 1.481755 0.000000 4 C 2.896581 2.487329 1.342282 0.000000 5 C 2.487329 2.896581 2.425145 1.447961 0.000000 6 C 1.481755 2.546171 2.817486 2.425145 1.342282 7 H 1.128248 2.167138 3.292765 3.679188 3.206060 8 H 2.167137 1.128248 2.122157 3.206068 3.679201 9 H 3.526801 2.190700 1.101458 2.134303 3.438631 10 H 3.995131 3.494922 2.137947 1.099956 2.185160 11 H 3.494922 3.995131 3.392307 2.185160 1.099956 12 H 2.190700 3.526800 3.918842 3.438631 2.134303 13 H 2.168820 1.125027 2.121249 3.213903 3.687902 14 H 1.125027 2.168820 3.296280 3.687915 3.213911 15 C 4.047438 3.594720 3.905061 4.496012 4.848329 16 C 4.439543 4.202018 4.125029 4.271537 4.494357 17 C 4.202019 4.439549 4.562492 4.494346 4.271545 18 C 3.594720 4.047450 4.653538 4.848321 4.496015 19 H 5.187258 4.765123 4.366060 4.409610 4.841737 20 H 4.765128 5.187264 5.180851 4.841721 4.409618 21 O 3.754007 4.566700 5.376894 5.520190 4.902869 22 O 4.566683 3.754001 4.048542 4.902870 5.520197 23 O 3.521133 3.521142 4.276623 4.849165 4.849168 6 7 8 9 10 6 C 0.000000 7 H 2.122156 0.000000 8 H 3.292776 2.249802 0.000000 9 H 3.918842 4.195727 2.511950 0.000000 10 H 3.392307 4.752240 4.128517 2.496857 0.000000 11 H 2.137947 4.128510 4.752255 4.312113 2.462098 12 H 1.101458 2.511957 4.195740 5.020118 4.312113 13 H 3.296269 2.887331 1.803752 2.501037 4.133989 14 H 2.121250 1.803751 2.887318 4.194937 4.759490 15 C 4.653543 3.508499 2.682255 4.134993 5.131116 16 C 4.562506 3.991829 3.591673 4.464374 4.713581 17 C 4.125045 3.591659 3.991852 5.167417 5.053602 18 C 3.905070 2.682244 3.508527 5.339666 5.650325 19 H 5.180867 4.902031 4.221210 4.522162 4.601325 20 H 4.366080 4.221203 4.902053 5.857464 5.288636 21 O 4.048548 2.708854 4.163608 6.175690 6.403161 22 O 5.376895 4.163576 2.708851 3.978799 5.482661 23 O 4.276626 2.669250 2.669273 4.755444 5.684332 11 12 13 14 15 11 H 0.000000 12 H 2.496857 0.000000 13 H 4.759474 4.194924 0.000000 14 H 4.133995 2.501031 2.259365 0.000000 15 C 5.650341 5.339677 4.477890 5.018795 0.000000 16 C 5.053624 5.167441 5.246159 5.528990 1.497086 17 C 4.713596 4.464402 5.529000 5.246155 2.303937 18 C 5.131121 4.135010 5.018816 4.477881 2.273624 19 H 5.288664 5.857492 5.782769 6.299065 2.268112 20 H 4.601341 4.522199 6.299073 5.782773 3.379576 21 O 5.482659 3.978812 5.434178 4.414749 3.403576 22 O 6.403176 6.175694 4.414754 5.434150 1.216905 23 O 5.684338 4.755449 4.354929 4.354908 1.409902 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303937 1.497086 0.000000 19 H 1.090491 2.216592 3.379576 0.000000 20 H 2.216592 1.090491 2.268112 2.760878 0.000000 21 O 3.505486 2.508842 1.216905 4.566130 2.929304 22 O 2.508842 3.505486 3.403576 2.929304 4.566130 23 O 2.356432 2.356432 1.409902 3.383371 3.383371 21 22 23 21 O 0.000000 22 O 4.443775 0.000000 23 O 2.239855 2.239855 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0962240 0.6063376 0.5210965 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.8508439299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951993421507E-01 A.U. after 11 cycles Convg = 0.8957D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.57D-04 Max=9.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.35D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.37D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.31D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004742 0.000006425 -0.000023870 2 6 0.000004731 -0.000006415 -0.000023874 3 6 0.000092739 0.000014332 0.000044990 4 6 0.000162353 -0.000009879 0.000123421 5 6 0.000162360 0.000009874 0.000123421 6 6 0.000092739 -0.000014331 0.000045002 7 1 0.000010612 -0.000001784 -0.000008316 8 1 0.000010601 0.000001784 -0.000008319 9 1 0.000007136 0.000001031 0.000003914 10 1 0.000014122 0.000002795 0.000021360 11 1 0.000014110 -0.000002798 0.000021357 12 1 0.000007128 -0.000001031 0.000003909 13 1 -0.000009990 0.000002010 -0.000008577 14 1 -0.000009990 -0.000002012 -0.000008585 15 6 -0.000049619 0.000001658 -0.000048944 16 6 -0.000327648 -0.000014888 -0.000058636 17 6 -0.000327687 0.000014890 -0.000058645 18 6 -0.000049638 -0.000001659 -0.000048972 19 1 -0.000049166 0.000016899 0.000017877 20 1 -0.000049171 -0.000016895 0.000017873 21 8 0.000069590 -0.000038992 -0.000028716 22 8 0.000069580 0.000038989 -0.000028735 23 8 0.000150368 -0.000000003 -0.000068934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327687 RMS 0.000074993 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 16.98037 # 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 1.282595 0.760836 1.577698 2 6 0 1.282588 -0.760870 1.577694 3 6 0 2.100649 -1.408757 0.525751 4 6 0 2.801022 -0.723998 -0.392015 5 6 0 2.801038 0.723960 -0.392005 6 6 0 2.100676 1.408721 0.525769 7 1 0 0.220342 1.124874 1.467927 8 1 0 0.220330 -1.124897 1.467936 9 1 0 2.100794 -2.510070 0.543302 10 1 0 3.401875 -1.231064 -1.161271 11 1 0 3.401904 1.231025 -1.161251 12 1 0 2.100843 2.510034 0.543335 13 1 0 1.642066 -1.129680 2.577919 14 1 0 1.642063 1.129637 2.577930 15 6 0 -1.690288 -1.136801 -0.414279 16 6 0 -1.275103 -0.674435 -1.776301 17 6 0 -1.275091 0.674451 -1.776304 18 6 0 -1.690268 1.136832 -0.414284 19 1 0 -1.026920 -1.380446 -2.569480 20 1 0 -1.026897 1.380454 -2.569487 21 8 0 -1.846976 2.221899 0.113842 22 8 0 -1.847014 -2.221864 0.113853 23 8 0 -1.934638 0.000019 0.383063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521705 0.000000 3 C 2.546161 1.481745 0.000000 4 C 2.896571 2.487320 1.342279 0.000000 5 C 2.487320 2.896571 2.425139 1.447958 0.000000 6 C 1.481745 2.546161 2.817477 2.425139 1.342279 7 H 1.128253 2.167128 3.292801 3.679351 3.206255 8 H 2.167128 1.128253 2.122237 3.206261 3.679362 9 H 3.526790 2.190692 1.101453 2.134290 3.438618 10 H 3.995118 3.494910 2.137945 1.099952 2.185153 11 H 3.494910 3.995118 3.392298 2.185153 1.099952 12 H 2.190692 3.526790 3.918830 3.438618 2.134290 13 H 2.168804 1.125031 2.121220 3.213762 3.687770 14 H 1.125031 2.168804 3.296238 3.687780 3.213769 15 C 4.050559 3.598232 3.915204 4.510296 4.861577 16 C 4.455461 4.218831 4.151430 4.305055 4.526224 17 C 4.218833 4.455466 4.586375 4.526214 4.305062 18 C 3.598234 4.050571 4.662053 4.861571 4.510298 19 H 5.207499 4.787146 4.400335 4.452575 4.880901 20 H 4.787153 5.207505 5.209774 4.880888 4.452583 21 O 3.751240 4.564422 5.379133 5.526128 4.909555 22 O 4.564405 3.751233 4.051524 4.909557 5.526134 23 O 3.515193 3.515201 4.276512 4.852981 4.852983 6 7 8 9 10 6 C 0.000000 7 H 2.122236 0.000000 8 H 3.292810 2.249771 0.000000 9 H 3.918830 4.195694 2.511930 0.000000 10 H 3.392298 4.752397 4.128708 2.496846 0.000000 11 H 2.137944 4.128702 4.752410 4.312097 2.462089 12 H 1.101453 2.511936 4.195705 5.020104 4.312097 13 H 3.296228 2.887282 1.803723 2.501115 4.133854 14 H 2.121221 1.803723 2.887271 4.194951 4.759357 15 C 4.662057 3.508331 2.682039 4.144288 5.147524 16 C 4.586387 3.999861 3.600598 4.488517 4.749970 17 C 4.151445 3.600589 3.999879 5.188289 5.087560 18 C 3.915212 2.682032 3.508355 5.346869 5.665231 19 H 5.209787 4.912531 4.233399 4.555004 4.649688 20 H 4.400355 4.233397 4.912550 5.882864 5.330771 21 O 4.051531 2.703852 4.160333 6.177447 6.410874 22 O 5.379133 4.160305 2.703847 3.981542 5.491672 23 O 4.276513 2.661986 2.662005 4.755095 5.690246 11 12 13 14 15 11 H 0.000000 12 H 2.496846 0.000000 13 H 4.759344 4.194940 0.000000 14 H 4.133860 2.501110 2.259317 0.000000 15 C 5.665244 5.346878 4.478602 5.019424 0.000000 16 C 5.087578 5.188310 5.260832 5.542910 1.497086 17 C 4.749984 4.488544 5.542919 5.260830 2.303940 18 C 5.147528 4.144303 5.019443 4.478597 2.273633 19 H 5.330795 5.882887 5.803628 6.318214 2.268108 20 H 4.649703 4.555038 6.318222 5.803634 3.379584 21 O 5.491669 3.981553 5.429381 4.408873 3.403576 22 O 6.410887 6.177450 4.408874 5.429355 1.216900 23 O 5.690251 4.755099 4.345851 4.345833 1.409901 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303940 1.497086 0.000000 19 H 1.090496 2.216601 3.379584 0.000000 20 H 2.216601 1.090496 2.268108 2.760901 0.000000 21 O 3.505485 2.508844 1.216900 4.566136 2.929303 22 O 2.508844 3.505485 3.403576 2.929302 4.566136 23 O 2.356423 2.356423 1.409901 3.383364 3.383364 21 22 23 21 O 0.000000 22 O 4.443763 0.000000 23 O 2.239847 2.239847 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0966325 0.6036675 0.5190329 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.6208554209 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952467195850E-01 A.U. after 11 cycles Convg = 0.9233D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.59D-04 Max=9.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.27D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.31D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006517 0.000006189 -0.000021106 2 6 0.000006521 -0.000006194 -0.000021104 3 6 0.000087049 0.000013818 0.000042712 4 6 0.000150033 -0.000009521 0.000115876 5 6 0.000150032 0.000009519 0.000115877 6 6 0.000087056 -0.000013818 0.000042705 7 1 0.000010381 -0.000001714 -0.000007498 8 1 0.000010393 0.000001716 -0.000007496 9 1 0.000006691 0.000000994 0.000003714 10 1 0.000012752 0.000002697 0.000020137 11 1 0.000012764 -0.000002694 0.000020141 12 1 0.000006700 -0.000000994 0.000003721 13 1 -0.000009125 0.000001939 -0.000008286 14 1 -0.000009122 -0.000001935 -0.000008276 15 6 -0.000046338 0.000001533 -0.000047783 16 6 -0.000309193 -0.000014976 -0.000048830 17 6 -0.000309156 0.000014983 -0.000048822 18 6 -0.000046322 -0.000001534 -0.000047756 19 1 -0.000046623 0.000016991 0.000019357 20 1 -0.000046619 -0.000016995 0.000019362 21 8 0.000066452 -0.000039340 -0.000031345 22 8 0.000066465 0.000039339 -0.000031325 23 8 0.000142692 -0.000000002 -0.000073976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309193 RMS 0.000070697 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.24571 # 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 1.282821 0.760834 1.576666 2 6 0 1.282815 -0.760868 1.576662 3 6 0 2.106314 -1.408752 0.528982 4 6 0 2.811706 -0.723996 -0.384930 5 6 0 2.811723 0.723959 -0.384918 6 6 0 2.106342 1.408716 0.529002 7 1 0 0.221128 1.124859 1.461525 8 1 0 0.221116 -1.124883 1.461537 9 1 0 2.106171 -2.510063 0.546373 10 1 0 3.416581 -1.231059 -1.151024 11 1 0 3.416613 1.231020 -1.151002 12 1 0 2.106224 2.510027 0.546410 13 1 0 1.637161 -1.129657 2.578728 14 1 0 1.637154 1.129614 2.578740 15 6 0 -1.693792 -1.136806 -0.416435 16 6 0 -1.294962 -0.674435 -1.783333 17 6 0 -1.294950 0.674451 -1.783337 18 6 0 -1.693772 1.136836 -0.416440 19 1 0 -1.056415 -1.380457 -2.579460 20 1 0 -1.056390 1.380465 -2.579467 21 8 0 -1.843984 2.221893 0.113581 22 8 0 -1.844023 -2.221857 0.113592 23 8 0 -1.928732 0.000019 0.383722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521703 0.000000 3 C 2.546151 1.481734 0.000000 4 C 2.896561 2.487310 1.342276 0.000000 5 C 2.487310 2.896561 2.425133 1.447955 0.000000 6 C 1.481734 2.546151 2.817468 2.425133 1.342276 7 H 1.128257 2.167119 3.292833 3.679506 3.206440 8 H 2.167119 1.128257 2.122313 3.206448 3.679519 9 H 3.526780 2.190683 1.101448 2.134278 3.438605 10 H 3.995105 3.494898 2.137942 1.099949 2.185147 11 H 3.494898 3.995105 3.392289 2.185147 1.099949 12 H 2.190683 3.526780 3.918818 3.438605 2.134277 13 H 2.168788 1.125034 2.121192 3.213625 3.687639 14 H 1.125034 2.168788 3.296198 3.687652 3.213633 15 C 4.053852 3.601937 3.925376 4.524480 4.874742 16 C 4.471527 4.235796 4.177882 4.338515 4.558062 17 C 4.235797 4.471532 4.610331 4.558050 4.338523 18 C 3.601938 4.053863 4.670599 4.874733 4.524483 19 H 5.227862 4.809286 4.434644 4.495472 4.920068 20 H 4.809292 5.227867 5.238786 4.920053 4.495480 21 O 3.748629 4.562274 5.381356 5.531928 4.916087 22 O 4.562257 3.748623 4.054485 4.916088 5.531935 23 O 3.509420 3.509428 4.276369 4.856622 4.856625 6 7 8 9 10 6 C 0.000000 7 H 2.122312 0.000000 8 H 3.292844 2.249742 0.000000 9 H 3.918818 4.195659 2.511908 0.000000 10 H 3.392289 4.752546 4.128892 2.496834 0.000000 11 H 2.137942 4.128885 4.752561 4.312081 2.462079 12 H 1.101448 2.511915 4.195672 5.020090 4.312081 13 H 3.296187 2.887236 1.803697 2.501192 4.133723 14 H 2.121193 1.803697 2.887224 4.194966 4.759231 15 C 4.670605 3.508387 2.682125 4.153620 5.163760 16 C 4.610345 4.008129 3.609789 4.512734 4.786259 17 C 4.177899 3.609777 4.008149 5.209251 5.121456 18 C 3.925385 2.682115 3.508414 5.354106 5.679987 19 H 5.238803 4.923240 4.245829 4.587896 4.697918 20 H 4.434665 4.245822 4.923261 5.908374 5.372893 21 O 4.054492 2.699097 4.157226 6.179194 6.418383 22 O 5.381358 4.157196 2.699093 3.984268 5.500444 23 O 4.276372 2.654962 2.654983 4.754725 5.695908 11 12 13 14 15 11 H 0.000000 12 H 2.496834 0.000000 13 H 4.759215 4.194953 0.000000 14 H 4.133730 2.501186 2.259271 0.000000 15 C 5.680002 5.354119 4.479542 5.020252 0.000000 16 C 5.121478 5.209277 5.275618 5.556939 1.497085 17 C 4.786276 4.512764 5.556949 5.275615 2.303942 18 C 5.163767 4.153638 5.020273 4.479534 2.273642 19 H 5.372921 5.908402 5.824530 6.337412 2.268104 20 H 4.697935 4.587934 6.337421 5.824534 3.379592 21 O 5.500443 3.984283 5.424777 4.403226 3.403576 22 O 6.418399 6.179200 4.403230 5.424749 1.216895 23 O 5.695915 4.754732 4.337028 4.337007 1.409900 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303942 1.497085 0.000000 19 H 1.090500 2.216610 3.379592 0.000000 20 H 2.216610 1.090500 2.268104 2.760923 0.000000 21 O 3.505485 2.508846 1.216895 4.566143 2.929302 22 O 2.508846 3.505485 3.403576 2.929302 4.566143 23 O 2.356413 2.356413 1.409900 3.383356 3.383356 21 22 23 21 O 0.000000 22 O 4.443750 0.000000 23 O 2.239839 2.239839 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970928 0.6010033 0.5169613 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.3916261004 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952911222858E-01 A.U. after 11 cycles Convg = 0.8827D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.61D-04 Max=9.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.24D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.06D-07 Max=9.60D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008118 0.000005968 -0.000018517 2 6 0.000008106 -0.000005956 -0.000018521 3 6 0.000081770 0.000013280 0.000040582 4 6 0.000138688 -0.000009136 0.000108744 5 6 0.000138697 0.000009131 0.000108745 6 6 0.000081771 -0.000013280 0.000040598 7 1 0.000010151 -0.000001647 -0.000006740 8 1 0.000010139 0.000001647 -0.000006741 9 1 0.000006295 0.000000956 0.000003540 10 1 0.000011539 0.000002588 0.000018969 11 1 0.000011527 -0.000002593 0.000018968 12 1 0.000006288 -0.000000956 0.000003536 13 1 -0.000008313 0.000001860 -0.000007965 14 1 -0.000008316 -0.000001863 -0.000007973 15 6 -0.000043298 0.000001436 -0.000046603 16 6 -0.000291720 -0.000015057 -0.000039741 17 6 -0.000291755 0.000015059 -0.000039749 18 6 -0.000043311 -0.000001437 -0.000046628 19 1 -0.000044191 0.000017083 0.000020737 20 1 -0.000044196 -0.000017079 0.000020732 21 8 0.000063340 -0.000039645 -0.000033692 22 8 0.000063331 0.000039640 -0.000033711 23 8 0.000135339 -0.000000002 -0.000078570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291755 RMS 0.000066713 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.51105 # 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 1.283181 0.760833 1.575734 2 6 0 1.283174 -0.760867 1.575730 3 6 0 2.111986 -1.408748 0.532260 4 6 0 2.822273 -0.723995 -0.377852 5 6 0 2.822289 0.723957 -0.377841 6 6 0 2.112013 1.408712 0.532278 7 1 0 0.222063 1.124846 1.455330 8 1 0 0.222050 -1.124868 1.455339 9 1 0 2.111567 -2.510056 0.549493 10 1 0 3.431072 -1.231055 -1.140828 11 1 0 3.431102 1.231015 -1.140807 12 1 0 2.111618 2.510020 0.549528 13 1 0 1.632475 -1.129635 2.579577 14 1 0 1.632472 1.129592 2.579588 15 6 0 -1.697300 -1.136810 -0.418638 16 6 0 -1.314921 -0.674435 -1.790228 17 6 0 -1.314910 0.674452 -1.790232 18 6 0 -1.697281 1.136840 -0.418644 19 1 0 -1.086066 -1.380467 -2.589192 20 1 0 -1.086042 1.380476 -2.589199 21 8 0 -1.840952 2.221886 0.113199 22 8 0 -1.840990 -2.221851 0.113210 23 8 0 -1.922784 0.000019 0.384225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521701 0.000000 3 C 2.546142 1.481725 0.000000 4 C 2.896552 2.487301 1.342274 0.000000 5 C 2.487301 2.896552 2.425128 1.447952 0.000000 6 C 1.481725 2.546142 2.817460 2.425128 1.342274 7 H 1.128262 2.167110 3.292866 3.679655 3.206619 8 H 2.167110 1.128261 2.122385 3.206625 3.679666 9 H 3.526771 2.190675 1.101443 2.134265 3.438592 10 H 3.995092 3.494886 2.137940 1.099945 2.185140 11 H 3.494886 3.995092 3.392281 2.185140 1.099945 12 H 2.190675 3.526770 3.918806 3.438592 2.134265 13 H 2.168773 1.125038 2.121165 3.213495 3.687517 14 H 1.125038 2.168773 3.296157 3.687528 3.213501 15 C 4.057320 3.605837 3.935583 4.538570 4.887822 16 C 4.487743 4.252910 4.204385 4.371914 4.589863 17 C 4.252912 4.487747 4.634361 4.589853 4.371923 18 C 3.605839 4.057330 4.679182 4.887815 4.538573 19 H 5.248343 4.831539 4.468981 4.538291 4.959224 20 H 4.831547 5.248349 5.267889 4.959211 4.538300 21 O 3.746184 4.560260 5.383570 5.537599 4.922471 22 O 4.560244 3.746176 4.057432 4.922472 5.537606 23 O 3.503819 3.503826 4.276202 4.860095 4.860098 6 7 8 9 10 6 C 0.000000 7 H 2.122385 0.000000 8 H 3.292875 2.249714 0.000000 9 H 3.918806 4.195626 2.511887 0.000000 10 H 3.392281 4.752688 4.129065 2.496823 0.000000 11 H 2.137940 4.129059 4.752702 4.312065 2.462070 12 H 1.101443 2.511892 4.195637 5.020076 4.312065 13 H 3.296148 2.887192 1.803672 2.501266 4.133600 14 H 2.121166 1.803672 2.887181 4.194979 4.759108 15 C 4.679187 3.508675 2.682506 4.162998 5.179830 16 C 4.634374 4.016638 3.619237 4.537028 4.822447 17 C 4.204402 3.619228 4.016656 5.230310 5.155291 18 C 3.935592 2.682499 3.508699 5.361386 5.694601 19 H 5.267903 4.934162 4.258489 4.620841 4.746011 20 H 4.469002 4.258486 4.934181 5.933998 5.414997 21 O 4.057439 2.694595 4.154284 6.180941 6.425700 22 O 5.383571 4.154257 2.694590 3.986993 5.508986 23 O 4.276205 2.648183 2.648201 4.754343 5.701325 11 12 13 14 15 11 H 0.000000 12 H 2.496823 0.000000 13 H 4.759094 4.194968 0.000000 14 H 4.133606 2.501261 2.259226 0.000000 15 C 5.694614 5.361397 4.480709 5.021287 0.000000 16 C 5.155310 5.230333 5.290515 5.571080 1.497085 17 C 4.822462 4.537056 5.571089 5.290514 2.303945 18 C 5.179835 4.163014 5.021306 4.480703 2.273651 19 H 5.415022 5.934024 5.845473 6.356660 2.268100 20 H 4.746027 4.620878 6.356669 5.845479 3.379600 21 O 5.508984 3.987006 5.420370 4.397824 3.403575 22 O 6.425713 6.180945 4.397825 5.420344 1.216890 23 O 5.701331 4.754349 4.328459 4.328441 1.409898 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 C 2.303945 1.497085 0.000000 19 H 1.090504 2.216619 3.379600 0.000000 20 H 2.216619 1.090504 2.268100 2.760943 0.000000 21 O 3.505484 2.508848 1.216890 4.566149 2.929302 22 O 2.508848 3.505484 3.403575 2.929302 4.566149 23 O 2.356402 2.356402 1.409898 3.383349 3.383349 21 22 23 21 O 0.000000 22 O 4.443736 0.000000 23 O 2.239831 2.239831 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976056 0.5983445 0.5148813 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.1630306427 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953327511023E-01 A.U. after 11 cycles Convg = 0.8966D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.17D-07 Max=9.31D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.75D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009454 0.000005739 -0.000016178 2 6 0.000009459 -0.000005743 -0.000016176 3 6 0.000076839 0.000012750 0.000038592 4 6 0.000128268 -0.000008758 0.000102044 5 6 0.000128268 0.000008757 0.000102048 6 6 0.000076846 -0.000012749 0.000038586 7 1 0.000009886 -0.000001582 -0.000006055 8 1 0.000009895 0.000001583 -0.000006053 9 1 0.000005914 0.000000917 0.000003366 10 1 0.000010415 0.000002488 0.000017856 11 1 0.000010426 -0.000002485 0.000017859 12 1 0.000005923 -0.000000917 0.000003372 13 1 -0.000007578 0.000001791 -0.000007663 14 1 -0.000007576 -0.000001787 -0.000007656 15 6 -0.000040511 0.000001362 -0.000045533 16 6 -0.000275296 -0.000015129 -0.000031328 17 6 -0.000275263 0.000015135 -0.000031322 18 6 -0.000040496 -0.000001364 -0.000045505 19 1 -0.000041879 0.000017160 0.000022008 20 1 -0.000041875 -0.000017163 0.000022012 21 8 0.000060268 -0.000039911 -0.000035797 22 8 0.000060281 0.000039911 -0.000035778 23 8 0.000128333 -0.000000001 -0.000082699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275296 RMS 0.000063020 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 17.77639 # 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 1.283670 0.760833 1.574900 2 6 0 1.283663 -0.760866 1.574896 3 6 0 2.117663 -1.408743 0.535580 4 6 0 2.832723 -0.723993 -0.370787 5 6 0 2.832740 0.723956 -0.370775 6 6 0 2.117692 1.408707 0.535600 7 1 0 0.223142 1.124832 1.449329 8 1 0 0.223130 -1.124854 1.449341 9 1 0 2.116976 -2.510049 0.552657 10 1 0 3.445350 -1.231050 -1.130689 11 1 0 3.445383 1.231010 -1.130666 12 1 0 2.117031 2.510013 0.552695 13 1 0 1.628010 -1.129613 2.580464 14 1 0 1.628004 1.129571 2.580476 15 6 0 -1.700812 -1.136815 -0.420889 16 6 0 -1.334978 -0.674436 -1.796982 17 6 0 -1.334966 0.674452 -1.796985 18 6 0 -1.700792 1.136845 -0.420895 19 1 0 -1.115869 -1.380477 -2.598671 20 1 0 -1.115844 1.380485 -2.598678 21 8 0 -1.837882 2.221878 0.112694 22 8 0 -1.837920 -2.221843 0.112705 23 8 0 -1.916796 0.000019 0.384572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521699 0.000000 3 C 2.546132 1.481715 0.000000 4 C 2.896544 2.487293 1.342271 0.000000 5 C 2.487293 2.896544 2.425122 1.447949 0.000000 6 C 1.481715 2.546132 2.817451 2.425122 1.342271 7 H 1.128265 2.167101 3.292894 3.679794 3.206786 8 H 2.167101 1.128265 2.122454 3.206794 3.679808 9 H 3.526761 2.190667 1.101438 2.134253 3.438580 10 H 3.995080 3.494875 2.137938 1.099941 2.185134 11 H 3.494875 3.995080 3.392272 2.185134 1.099941 12 H 2.190667 3.526761 3.918794 3.438580 2.134253 13 H 2.168759 1.125041 2.121138 3.213369 3.687397 14 H 1.125041 2.168758 3.296120 3.687411 3.213377 15 C 4.060957 3.609929 3.945824 4.552567 4.900823 16 C 4.504098 4.270165 4.230931 4.405249 4.621627 17 C 4.270167 4.504102 4.658455 4.621614 4.405258 18 C 3.609930 4.060967 4.687799 4.900814 4.552570 19 H 5.268936 4.853899 4.503338 4.581028 4.998367 20 H 4.853904 5.268941 5.297068 4.998351 4.581037 21 O 3.743900 4.558381 5.385776 5.543145 4.928714 22 O 4.558365 3.743894 4.060368 4.928714 5.543153 23 O 3.498385 3.498393 4.276011 4.863403 4.863406 6 7 8 9 10 6 C 0.000000 7 H 2.122453 0.000000 8 H 3.292905 2.249686 0.000000 9 H 3.918794 4.195591 2.511864 0.000000 10 H 3.392272 4.752820 4.129230 2.496812 0.000000 11 H 2.137938 4.129223 4.752836 4.312049 2.462061 12 H 1.101438 2.511870 4.195604 5.020062 4.312049 13 H 3.296108 2.887151 1.803649 2.501338 4.133482 14 H 2.121139 1.803649 2.887138 4.194994 4.758994 15 C 4.687806 3.509182 2.683180 4.172417 5.195736 16 C 4.658471 4.025374 3.628938 4.561388 4.858528 17 C 4.230949 3.628925 4.025395 5.251454 5.189056 18 C 3.945835 2.683170 3.509208 5.368704 5.709072 19 H 5.297086 4.945283 4.271377 4.653825 4.793956 20 H 4.503360 4.271370 4.945305 5.959723 5.457069 21 O 4.060377 2.690339 4.151507 6.182686 6.432826 22 O 5.385778 4.151479 2.690336 3.989714 5.517304 23 O 4.276015 2.641637 2.641657 4.753946 5.706501 11 12 13 14 15 11 H 0.000000 12 H 2.496812 0.000000 13 H 4.758978 4.194981 0.000000 14 H 4.133489 2.501332 2.259183 0.000000 15 C 5.709089 5.368718 4.482101 5.022520 0.000000 16 C 5.189079 5.251481 5.305518 5.585323 1.497084 17 C 4.858546 4.561421 5.585333 5.305515 2.303947 18 C 5.195743 4.172437 5.022540 4.482093 2.273659 19 H 5.457098 5.959753 5.866451 6.375950 2.268097 20 H 4.793974 4.653866 6.375958 5.866455 3.379608 21 O 5.517304 3.989731 5.416160 4.392658 3.403574 22 O 6.432842 6.182693 4.392662 5.416133 1.216885 23 O 5.706509 4.753955 4.320146 4.320125 1.409896 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 C 2.303947 1.497084 0.000000 19 H 1.090508 2.216627 3.379608 0.000000 20 H 2.216627 1.090508 2.268097 2.760962 0.000000 21 O 3.505483 2.508850 1.216885 4.566154 2.929303 22 O 2.508850 3.505483 3.403574 2.929303 4.566154 23 O 2.356391 2.356392 1.409896 3.383341 3.383341 21 22 23 21 O 0.000000 22 O 4.443722 0.000000 23 O 2.239823 2.239822 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981722 0.5956913 0.5127933 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.9350839366 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953717927724E-01 A.U. after 12 cycles Convg = 0.2914D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.65D-04 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.00D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.09D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.91D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=9.97D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010532 0.000005531 -0.000014101 2 6 0.000010525 -0.000005520 -0.000014104 3 6 0.000072215 0.000012241 0.000036655 4 6 0.000118700 -0.000008405 0.000095786 5 6 0.000118713 0.000008403 0.000095788 6 6 0.000072218 -0.000012240 0.000036673 7 1 0.000009638 -0.000001523 -0.000005436 8 1 0.000009627 0.000001522 -0.000005436 9 1 0.000005563 0.000000881 0.000003206 10 1 0.000009417 0.000002385 0.000016819 11 1 0.000009409 -0.000002390 0.000016820 12 1 0.000005559 -0.000000880 0.000003204 13 1 -0.000006910 0.000001717 -0.000007366 14 1 -0.000006913 -0.000001720 -0.000007375 15 6 -0.000037872 0.000001307 -0.000044413 16 6 -0.000259720 -0.000015198 -0.000023504 17 6 -0.000259740 0.000015197 -0.000023508 18 6 -0.000037882 -0.000001306 -0.000044434 19 1 -0.000039670 0.000017238 0.000023196 20 1 -0.000039672 -0.000017234 0.000023192 21 8 0.000057316 -0.000040153 -0.000037611 22 8 0.000057307 0.000040149 -0.000037622 23 8 0.000121639 -0.000000004 -0.000086428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259740 RMS 0.000059598 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 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 18.04173 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04495 -18.04173 2 -0.04491 -17.77639 3 -0.04487 -17.51105 4 -0.04483 -17.24571 5 -0.04478 -16.98037 6 -0.04473 -16.71503 7 -0.04467 -16.44969 8 -0.04462 -16.18435 9 -0.04456 -15.91901 10 -0.04449 -15.65367 11 -0.04442 -15.38833 12 -0.04434 -15.12299 13 -0.04426 -14.85765 14 -0.04418 -14.59231 15 -0.04409 -14.32697 16 -0.04399 -14.06164 17 -0.04388 -13.79630 18 -0.04377 -13.53096 19 -0.04365 -13.26563 20 -0.04352 -13.00029 21 -0.04338 -12.73496 22 -0.04323 -12.46962 23 -0.04307 -12.20429 24 -0.04290 -11.93895 25 -0.04272 -11.67362 26 -0.04252 -11.40828 27 -0.04232 -11.14294 28 -0.04210 -10.87761 29 -0.04186 -10.61227 30 -0.04162 -10.34694 31 -0.04136 -10.08161 32 -0.04109 -9.81628 33 -0.04080 -9.55094 34 -0.04050 -9.28562 35 -0.04018 -9.02029 36 -0.03985 -8.75496 37 -0.03951 -8.48964 38 -0.03915 -8.22432 39 -0.03876 -7.95900 40 -0.03836 -7.69368 41 -0.03794 -7.42836 42 -0.03749 -7.16305 43 -0.03702 -6.89773 44 -0.03652 -6.63242 45 -0.03598 -6.36710 46 -0.03540 -6.10178 47 -0.03479 -5.83646 48 -0.03412 -5.57114 49 -0.03341 -5.30582 50 -0.03265 -5.04050 51 -0.03182 -4.77518 52 -0.03093 -4.50986 53 -0.02996 -4.24454 54 -0.02892 -3.97922 55 -0.02778 -3.71391 56 -0.02654 -3.44859 57 -0.02518 -3.18328 58 -0.02368 -2.91796 59 -0.02203 -2.65264 60 -0.02021 -2.38733 61 -0.01820 -2.12202 62 -0.01599 -1.85673 63 -0.01357 -1.59147 64 -0.01094 -1.32622 65 -0.00817 -1.06099 66 -0.00537 -0.79577 67 -0.00277 -0.53054 68 -0.00079 -0.26532 69 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 68 Total number of gradient calculations: 69 Total number of Hessian calculations: 69 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283670 0.760833 1.574900 2 6 0 1.283663 -0.760866 1.574896 3 6 0 2.117663 -1.408743 0.535580 4 6 0 2.832723 -0.723993 -0.370787 5 6 0 2.832740 0.723956 -0.370775 6 6 0 2.117692 1.408707 0.535600 7 1 0 0.223142 1.124832 1.449329 8 1 0 0.223130 -1.124854 1.449341 9 1 0 2.116976 -2.510049 0.552657 10 1 0 3.445350 -1.231050 -1.130689 11 1 0 3.445383 1.231010 -1.130666 12 1 0 2.117031 2.510013 0.552695 13 1 0 1.628010 -1.129613 2.580464 14 1 0 1.628004 1.129571 2.580476 15 6 0 -1.700812 -1.136815 -0.420889 16 6 0 -1.334978 -0.674436 -1.796982 17 6 0 -1.334966 0.674452 -1.796985 18 6 0 -1.700792 1.136845 -0.420895 19 1 0 -1.115869 -1.380477 -2.598671 20 1 0 -1.115844 1.380485 -2.598678 21 8 0 -1.837882 2.221878 0.112694 22 8 0 -1.837920 -2.221843 0.112705 23 8 0 -1.916796 0.000019 0.384572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521699 0.000000 3 C 2.546132 1.481715 0.000000 4 C 2.896544 2.487293 1.342271 0.000000 5 C 2.487293 2.896544 2.425122 1.447949 0.000000 6 C 1.481715 2.546132 2.817451 2.425122 1.342271 7 H 1.128265 2.167101 3.292894 3.679794 3.206786 8 H 2.167101 1.128265 2.122454 3.206794 3.679808 9 H 3.526761 2.190667 1.101438 2.134253 3.438580 10 H 3.995080 3.494875 2.137938 1.099941 2.185134 11 H 3.494875 3.995080 3.392272 2.185134 1.099941 12 H 2.190667 3.526761 3.918794 3.438580 2.134253 13 H 2.168759 1.125041 2.121138 3.213369 3.687397 14 H 1.125041 2.168758 3.296120 3.687411 3.213377 15 C 4.060957 3.609929 3.945824 4.552567 4.900823 16 C 4.504098 4.270165 4.230931 4.405249 4.621627 17 C 4.270167 4.504102 4.658455 4.621614 4.405258 18 C 3.609930 4.060967 4.687799 4.900814 4.552570 19 H 5.268936 4.853899 4.503338 4.581028 4.998367 20 H 4.853904 5.268941 5.297068 4.998351 4.581037 21 O 3.743900 4.558381 5.385776 5.543145 4.928714 22 O 4.558365 3.743894 4.060368 4.928714 5.543153 23 O 3.498385 3.498393 4.276011 4.863403 4.863406 6 7 8 9 10 6 C 0.000000 7 H 2.122453 0.000000 8 H 3.292905 2.249686 0.000000 9 H 3.918794 4.195591 2.511864 0.000000 10 H 3.392272 4.752820 4.129230 2.496812 0.000000 11 H 2.137938 4.129223 4.752836 4.312049 2.462061 12 H 1.101438 2.511870 4.195604 5.020062 4.312049 13 H 3.296108 2.887151 1.803649 2.501338 4.133482 14 H 2.121139 1.803649 2.887138 4.194994 4.758994 15 C 4.687806 3.509182 2.683180 4.172417 5.195736 16 C 4.658471 4.025374 3.628938 4.561388 4.858528 17 C 4.230949 3.628925 4.025395 5.251454 5.189056 18 C 3.945835 2.683170 3.509208 5.368704 5.709072 19 H 5.297086 4.945283 4.271377 4.653825 4.793956 20 H 4.503360 4.271370 4.945305 5.959723 5.457069 21 O 4.060377 2.690339 4.151507 6.182686 6.432826 22 O 5.385778 4.151479 2.690336 3.989714 5.517304 23 O 4.276015 2.641637 2.641657 4.753946 5.706501 11 12 13 14 15 11 H 0.000000 12 H 2.496812 0.000000 13 H 4.758978 4.194981 0.000000 14 H 4.133489 2.501332 2.259183 0.000000 15 C 5.709089 5.368718 4.482101 5.022520 0.000000 16 C 5.189079 5.251481 5.305518 5.585323 1.497084 17 C 4.858546 4.561421 5.585333 5.305515 2.303947 18 C 5.195743 4.172437 5.022540 4.482093 2.273659 19 H 5.457098 5.959753 5.866451 6.375950 2.268097 20 H 4.793974 4.653866 6.375958 5.866455 3.379608 21 O 5.517304 3.989731 5.416160 4.392658 3.403574 22 O 6.432842 6.182693 4.392662 5.416133 1.216885 23 O 5.706509 4.753955 4.320146 4.320125 1.409896 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 C 2.303947 1.497084 0.000000 19 H 1.090508 2.216627 3.379608 0.000000 20 H 2.216627 1.090508 2.268097 2.760962 0.000000 21 O 3.505483 2.508850 1.216885 4.566154 2.929303 22 O 2.508850 3.505483 3.403574 2.929303 4.566154 23 O 2.356391 2.356392 1.409896 3.383341 3.383341 21 22 23 21 O 0.000000 22 O 4.443722 0.000000 23 O 2.239823 2.239822 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981722 0.5956913 0.5127933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.56076 -1.46358 -1.42023 -1.39336 -1.27974 Alpha occ. eigenvalues -- -1.16162 -1.16037 -0.98975 -0.88051 -0.84944 Alpha occ. eigenvalues -- -0.84015 -0.83374 -0.69344 -0.65862 -0.65295 Alpha occ. eigenvalues -- -0.63955 -0.61226 -0.60969 -0.57268 -0.57207 Alpha occ. eigenvalues -- -0.56760 -0.56392 -0.55301 -0.51578 -0.49138 Alpha occ. eigenvalues -- -0.47629 -0.45678 -0.45146 -0.44261 -0.43952 Alpha occ. eigenvalues -- -0.43201 -0.42384 -0.42086 -0.32365 Alpha virt. eigenvalues -- -0.05747 0.01321 0.03592 0.03640 0.04540 Alpha virt. eigenvalues -- 0.06478 0.07869 0.08275 0.12154 0.12791 Alpha virt. eigenvalues -- 0.13562 0.13924 0.14040 0.14738 0.15446 Alpha virt. eigenvalues -- 0.15953 0.16188 0.17276 0.17689 0.17818 Alpha virt. eigenvalues -- 0.18123 0.18775 0.19190 0.20842 0.21104 Alpha virt. eigenvalues -- 0.21148 0.21155 0.22266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135781 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148697 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153827 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.906296 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.906295 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875071 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874145 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875071 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.906764 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906764 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684748 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148407 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148407 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684748 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.808750 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.808750 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.228644 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228644 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257738 Mulliken atomic charges: 1 1 C -0.135781 2 C -0.135781 3 C -0.153828 4 C -0.148697 5 C -0.148697 6 C -0.153827 7 H 0.093704 8 H 0.093705 9 H 0.124929 10 H 0.125855 11 H 0.125855 12 H 0.124929 13 H 0.093236 14 H 0.093236 15 C 0.315252 16 C -0.148407 17 C -0.148407 18 C 0.315252 19 H 0.191250 20 H 0.191250 21 O -0.228644 22 O -0.228644 23 O -0.257738 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051160 2 C 0.051160 3 C -0.028899 4 C -0.022842 5 C -0.022842 6 C -0.028899 15 C 0.315252 16 C 0.042842 17 C 0.042842 18 C 0.315252 21 O -0.228644 22 O -0.228644 23 O -0.257738 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.062728 2 C -0.062729 3 C -0.097967 4 C -0.128364 5 C -0.128364 6 C -0.097966 7 H 0.045326 8 H 0.045327 9 H 0.102548 10 H 0.108443 11 H 0.108443 12 H 0.102548 13 H 0.042813 14 H 0.042814 15 C 1.084206 16 C -0.213493 17 C -0.213493 18 C 1.084206 19 H 0.199661 20 H 0.199661 21 O -0.664998 22 O -0.664998 23 O -0.830852 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025411 2 C 0.025412 3 C 0.004582 4 C -0.019920 5 C -0.019921 6 C 0.004582 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.084206 16 C -0.013832 17 C -0.013832 18 C 1.084206 19 H 0.000000 20 H 0.000000 21 O -0.664998 22 O -0.664998 23 O -0.830852 Sum of APT charges= 0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8046 Y= 0.0000 Z= -3.9395 Tot= 4.0209 N-N= 4.419350839366D+02 E-N=-7.866517487731D+02 KE=-4.660273637505D+01 Exact polarizability: 49.638 0.001 130.370 -24.841 0.000 80.988 Approx polarizability: 36.233 0.001 113.753 -21.750 0.000 62.888 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010532 0.000005531 -0.000014101 2 6 0.000010525 -0.000005520 -0.000014104 3 6 0.000072215 0.000012241 0.000036655 4 6 0.000118700 -0.000008405 0.000095786 5 6 0.000118713 0.000008403 0.000095788 6 6 0.000072218 -0.000012240 0.000036673 7 1 0.000009638 -0.000001523 -0.000005436 8 1 0.000009627 0.000001522 -0.000005436 9 1 0.000005563 0.000000881 0.000003206 10 1 0.000009417 0.000002385 0.000016819 11 1 0.000009409 -0.000002390 0.000016820 12 1 0.000005559 -0.000000880 0.000003204 13 1 -0.000006910 0.000001717 -0.000007366 14 1 -0.000006913 -0.000001720 -0.000007375 15 6 -0.000037872 0.000001307 -0.000044413 16 6 -0.000259720 -0.000015198 -0.000023504 17 6 -0.000259740 0.000015197 -0.000023508 18 6 -0.000037882 -0.000001306 -0.000044434 19 1 -0.000039670 0.000017238 0.000023196 20 1 -0.000039672 -0.000017234 0.000023192 21 8 0.000057316 -0.000040153 -0.000037611 22 8 0.000057307 0.000040149 -0.000037622 23 8 0.000121639 -0.000000004 -0.000086428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259740 RMS 0.000059598 This type of calculation cannot be archived. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 13:07:21 2012.