Entering Link 1 = C:\G09W\l1.exe PID= 2120. 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_exonewforward.chk ----------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) am1 geom=connectivity ----------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=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=1,42=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=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------------------ Maleicadduct_irc_exonewforward ------------------------------ 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 = Forward 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 1.030888 0.761087 1.446872 2 6 0 1.030874 -0.761116 1.446858 3 6 0 1.418624 -1.351558 0.133749 4 6 0 2.374289 -0.693480 -0.658136 5 6 0 2.374312 0.693454 -0.658119 6 6 0 1.418681 1.351546 0.133787 7 1 0 0.020752 1.145264 1.756748 8 1 0 0.020738 -1.145278 1.756749 9 1 0 1.274611 -2.440300 0.035871 10 1 0 2.989490 -1.257474 -1.373868 11 1 0 2.989529 1.257443 -1.373842 12 1 0 1.274666 2.440285 0.035906 13 1 0 1.761078 -1.131985 2.219090 14 1 0 1.761082 1.131929 2.219129 15 6 0 -1.359137 -1.139786 -0.231262 16 6 0 -0.214128 -0.711682 -1.080035 17 6 0 -0.214125 0.711675 -1.080048 18 6 0 -1.359116 1.139807 -0.231276 19 1 0 0.115978 -1.340834 -1.911710 20 1 0 0.116025 1.340823 -1.911706 21 8 0 -1.821145 2.218491 0.105780 22 8 0 -1.821185 -2.218461 0.105797 23 8 0 -2.011612 0.000017 0.280303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522203 0.000000 3 C 2.517520 1.491050 0.000000 4 C 2.889905 2.498067 1.404793 0.000000 5 C 2.498070 2.889901 2.392168 1.386934 0.000000 6 C 1.491046 2.517517 2.703104 2.392166 1.404788 7 H 1.124272 2.179601 3.289725 3.840805 3.402199 8 H 2.179600 1.124273 2.151923 3.402205 3.840812 9 H 3.507023 2.206797 1.102579 2.177687 3.392843 10 H 3.983376 3.469733 2.179307 1.099469 2.167224 11 H 3.469737 3.983373 3.398155 2.167223 1.099470 12 H 2.206798 3.507020 3.795836 3.392838 2.177685 13 H 2.170995 1.125648 2.124649 2.974347 3.462169 14 H 1.125649 2.170996 3.260950 3.462195 2.974368 15 C 3.484491 2.944764 2.809634 3.784163 4.181103 16 C 3.178738 2.817386 2.132743 2.622639 2.975306 17 C 2.817415 3.178740 2.897603 2.975292 2.622664 18 C 2.944780 3.484494 3.749132 4.181085 3.784166 19 H 4.066351 3.528894 2.425058 2.662797 3.287840 20 H 3.528897 4.066331 3.623474 3.287793 2.662786 21 O 3.472268 4.337114 4.821010 5.163798 4.528923 22 O 4.337108 3.472253 3.353903 4.528925 5.163818 23 O 3.346179 3.346176 3.689818 4.538473 4.538482 6 7 8 9 10 6 C 0.000000 7 H 2.151920 0.000000 8 H 3.289739 2.290542 0.000000 9 H 3.795845 4.170114 2.492128 0.000000 10 H 3.398153 4.938351 4.315883 2.515403 0.000000 11 H 2.179303 4.315879 4.938359 4.312950 2.514917 12 H 1.102576 2.492123 4.170120 4.880586 4.312947 13 H 3.260928 2.903163 1.800756 2.591290 3.799222 14 H 2.124646 1.800755 2.903147 4.214747 4.486408 15 C 3.749169 3.328323 2.419974 2.949462 4.497772 16 C 2.897644 3.398640 2.879325 2.539629 3.263035 17 C 2.132812 2.879337 3.398655 3.660131 3.771873 18 C 2.809673 2.419981 3.328341 4.452534 5.095375 19 H 3.623535 4.432532 3.674903 2.518795 2.924601 20 H 2.425091 3.674898 4.432532 4.408205 3.911165 21 O 3.353931 2.696312 4.175305 5.594009 6.116690 22 O 4.821044 4.175286 2.696302 3.104522 5.124012 23 O 3.689851 2.760794 2.760804 4.100507 5.415587 11 12 13 14 15 11 H 0.000000 12 H 2.515405 0.000000 13 H 4.486381 4.214736 0.000000 14 H 3.799247 2.591304 2.263914 0.000000 15 C 5.095400 4.452551 3.967371 4.571747 0.000000 16 C 3.771895 3.660155 3.868116 4.264368 1.488199 17 C 3.263063 2.539675 4.264367 3.868155 2.336536 18 C 4.497778 2.949481 4.571755 3.967390 2.279593 19 H 3.911220 4.408246 4.451234 5.087706 2.245060 20 H 2.924598 2.518821 5.087677 4.451252 3.339673 21 O 5.124010 3.104532 5.340795 4.298745 3.406622 22 O 6.116715 5.594023 4.298726 5.340779 1.220916 23 O 5.415600 4.100519 4.390161 4.390158 1.409459 16 17 18 19 20 16 C 0.000000 17 C 1.423357 0.000000 18 C 2.336536 1.488192 0.000000 19 H 1.093840 2.239068 3.339662 0.000000 20 H 2.239074 1.093838 2.245060 2.681657 0.000000 21 O 3.546065 2.501838 1.220917 4.526755 2.931413 22 O 2.501842 3.546063 3.406624 2.931410 4.526765 23 O 2.363892 2.363889 1.409462 3.336082 3.336091 21 22 23 21 O 0.000000 22 O 4.436952 0.000000 23 O 2.233464 2.233463 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): 1.2225425 0.8832071 0.6765170 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 470.7881226553 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) = -0.513505199553E-01 A.U. after 14 cycles Convg = 0.3490D-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=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.76D-04 Max=6.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.08D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.02D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 8 RMS=5.06D-08 Max=5.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.62D-09 Max=7.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.13 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 0.000212742 0.000070868 0.000158707 2 6 0.000211927 -0.000071139 0.000157806 3 6 -0.010340463 0.002193379 -0.004944260 4 6 0.001878546 0.002700394 -0.001654445 5 6 0.001879325 -0.002700547 -0.001655468 6 6 -0.010342932 -0.002193855 -0.004945993 7 1 0.000055138 -0.000036789 0.000187693 8 1 0.000055381 0.000036884 0.000187755 9 1 -0.000009435 0.000081996 -0.000074853 10 1 0.000456506 -0.000110834 0.000554185 11 1 0.000456293 0.000110628 0.000554474 12 1 -0.000008963 -0.000080918 -0.000074509 13 1 0.000146354 -0.000060771 -0.000202742 14 1 0.000146066 0.000060664 -0.000202867 15 6 0.000310442 -0.000005919 -0.000150235 16 6 0.008099668 -0.004791301 0.006970265 17 6 0.008101886 0.004790775 0.006972388 18 6 0.000308620 0.000007123 -0.000149310 19 1 -0.000826475 0.000561584 -0.000252919 20 1 -0.000826469 -0.000561466 -0.000253427 21 8 -0.000228309 -0.000154184 -0.000063591 22 8 -0.000228836 0.000152771 -0.000063265 23 8 0.000492987 0.000000658 -0.001055390 ------------------------------------------------------------------- Cartesian Forces: Max 0.010342932 RMS 0.002897350 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 = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # 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 1.031232 0.761169 1.447097 2 6 0 1.031218 -0.761197 1.447083 3 6 0 1.401753 -1.347837 0.125554 4 6 0 2.377248 -0.688857 -0.660720 5 6 0 2.377270 0.688831 -0.660704 6 6 0 1.401805 1.347825 0.125588 7 1 0 0.021606 1.144502 1.760490 8 1 0 0.021591 -1.144517 1.760491 9 1 0 1.274349 -2.439608 0.034427 10 1 0 2.999421 -1.260465 -1.363924 11 1 0 2.999460 1.260434 -1.363898 12 1 0 1.274409 2.439596 0.034466 13 1 0 1.764132 -1.133341 2.215253 14 1 0 1.764136 1.133284 2.215291 15 6 0 -1.358551 -1.139766 -0.231647 16 6 0 -0.201040 -0.718866 -1.068061 17 6 0 -0.201034 0.718860 -1.068070 18 6 0 -1.358531 1.139787 -0.231660 19 1 0 0.101654 -1.333852 -1.921607 20 1 0 0.101700 1.333840 -1.921604 21 8 0 -1.821462 2.218336 0.105728 22 8 0 -1.821502 -2.218306 0.105745 23 8 0 -2.011041 0.000018 0.279044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522366 0.000000 3 C 2.516281 1.492609 0.000000 4 C 2.890886 2.501971 1.415652 0.000000 5 C 2.501974 2.890882 2.391203 1.377688 0.000000 6 C 1.492606 2.516278 2.695662 2.391201 1.415649 7 H 1.124502 2.179273 3.284749 3.843502 3.408661 8 H 2.179272 1.124502 2.149234 3.408666 3.843510 9 H 3.507095 2.207209 1.102950 2.182829 3.389214 10 H 3.982789 3.467686 2.186028 1.099241 2.163641 11 H 3.467690 3.982785 3.402089 2.163641 1.099241 12 H 2.207210 3.507093 3.790668 3.389211 2.182829 13 H 2.171721 1.125051 2.131707 2.974004 3.459389 14 H 1.125051 2.171721 3.264091 3.459414 2.974024 15 C 3.484652 2.944901 2.791086 3.787296 4.181413 16 C 3.167810 2.801107 2.095057 2.610440 2.965676 17 C 2.801131 3.167808 2.874874 2.965659 2.610460 18 C 2.944919 3.484655 3.732967 4.181396 3.787301 19 H 4.074481 3.541200 2.425143 2.680332 3.295383 20 H 3.541205 4.074462 3.615576 3.295338 2.680323 21 O 3.472820 4.337585 4.806985 5.164144 4.533890 22 O 4.337579 3.472804 3.338784 4.533893 5.164163 23 O 3.346510 3.346506 3.672524 4.540350 4.540359 6 7 8 9 10 6 C 0.000000 7 H 2.149231 0.000000 8 H 3.284762 2.289019 0.000000 9 H 3.790673 4.170672 2.495187 0.000000 10 H 3.402087 4.940973 4.317740 2.514286 0.000000 11 H 2.186026 4.317737 4.940981 4.315278 2.520899 12 H 1.102949 2.495184 4.170680 4.879203 4.315276 13 H 3.264071 2.903752 1.800939 2.588866 3.788484 14 H 2.131706 1.800939 2.903736 4.214454 4.479592 15 C 3.733000 3.330363 2.423516 2.948312 4.504280 16 C 2.874913 3.394468 2.869050 2.520556 3.259419 17 C 2.095116 2.869057 3.394480 3.656251 3.774674 18 C 2.791122 2.423522 3.330382 4.451396 5.102448 19 H 3.615632 4.439198 3.687832 2.534557 2.951855 20 H 2.425174 3.687829 4.439200 4.409090 3.929149 21 O 3.338808 2.699677 4.176586 5.593351 6.123957 22 O 4.807015 4.176566 2.699667 3.104570 5.130174 23 O 3.672553 2.763363 2.763374 4.099438 5.421521 11 12 13 14 15 11 H 0.000000 12 H 2.514288 0.000000 13 H 4.479566 4.214444 0.000000 14 H 3.788507 2.588876 2.266625 0.000000 15 C 5.102471 4.451418 3.967179 4.572246 0.000000 16 C 3.774699 3.656282 3.848876 4.251209 1.488817 17 C 3.259444 2.520605 4.251204 3.848909 2.343915 18 C 4.504287 2.948338 4.572255 3.967198 2.279553 19 H 3.929203 4.409136 4.462920 5.095541 2.241837 20 H 2.951854 2.534591 5.095513 4.462939 3.332718 21 O 5.130173 3.104586 5.342315 4.299315 3.406605 22 O 6.123982 5.593370 4.299297 5.342298 1.221231 23 O 5.421533 4.099456 4.391508 4.391504 1.409133 16 17 18 19 20 16 C 0.000000 17 C 1.437726 0.000000 18 C 2.343916 1.488812 0.000000 19 H 1.094702 2.243606 3.332709 0.000000 20 H 2.243611 1.094700 2.241838 2.667692 0.000000 21 O 3.553971 2.500404 1.221231 4.519569 2.931034 22 O 2.500407 3.553970 3.406607 2.931031 4.519578 23 O 2.368035 2.368032 1.409135 3.329497 3.329505 21 22 23 21 O 0.000000 22 O 4.436642 0.000000 23 O 2.233140 2.233141 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): 1.2247961 0.8853530 0.6774377 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 470.9916477019 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) = -0.541886706740E-01 A.U. after 14 cycles Convg = 0.3255D-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=2.51D-01 Max=4.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.01D-03 Max=1.01D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.56D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.86D-04 Max=6.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.37D-05 Max=9.59D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.00D-06 Max=2.04D-05 LinEq1: Iter= 8 NonCon= 53 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.91D-08 Max=5.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.35D-09 Max=6.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.34 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 0.000350576 0.000095706 0.000172287 2 6 0.000350639 -0.000095860 0.000172358 3 6 -0.020252900 0.004680237 -0.010321015 4 6 0.003299044 0.004530480 -0.002930082 5 6 0.003298815 -0.004530725 -0.002930383 6 6 -0.020253439 -0.004679783 -0.010321418 7 1 0.000104171 -0.000088734 0.000396404 8 1 0.000104182 0.000088703 0.000396385 9 1 -0.000036706 0.000166129 -0.000154611 10 1 0.000970834 -0.000271141 0.001099524 11 1 0.000970841 0.000271066 0.001099536 12 1 -0.000036771 -0.000166216 -0.000154655 13 1 0.000317882 -0.000144322 -0.000439225 14 1 0.000317903 0.000144330 -0.000439250 15 6 0.000736472 -0.000088404 -0.000294995 16 6 0.016031461 -0.008501403 0.014367754 17 6 0.016031866 0.008501257 0.014368204 18 6 0.000736409 0.000088461 -0.000294716 19 1 -0.001481066 0.000921005 -0.000662664 20 1 -0.001481120 -0.000920999 -0.000662630 21 8 -0.000501305 -0.000422665 -0.000149213 22 8 -0.000501151 0.000422797 -0.000149250 23 8 0.000923361 0.000000081 -0.002168346 ------------------------------------------------------------------- Cartesian Forces: Max 0.020253439 RMS 0.005709438 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53065 # 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 1.031500 0.761231 1.447144 2 6 0 1.031486 -0.761260 1.447130 3 6 0 1.384935 -1.343907 0.116925 4 6 0 2.379922 -0.685047 -0.663086 5 6 0 2.379944 0.685020 -0.663070 6 6 0 1.384987 1.343895 0.116959 7 1 0 0.022571 1.143661 1.764448 8 1 0 0.022557 -1.143676 1.764449 9 1 0 1.273820 -2.438488 0.032876 10 1 0 3.009548 -1.263605 -1.353348 11 1 0 3.009587 1.263572 -1.353322 12 1 0 1.273879 2.438475 0.032914 13 1 0 1.767440 -1.134860 2.210766 14 1 0 1.767444 1.134804 2.210804 15 6 0 -1.357886 -1.139790 -0.231833 16 6 0 -0.187781 -0.725674 -1.055888 17 6 0 -0.187774 0.725667 -1.055897 18 6 0 -1.357866 1.139811 -0.231847 19 1 0 0.088267 -1.326277 -1.929866 20 1 0 0.088312 1.326265 -1.929864 21 8 0 -1.821805 2.218092 0.105628 22 8 0 -1.821845 -2.218062 0.105644 23 8 0 -2.010489 0.000018 0.277656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522491 0.000000 3 C 2.515156 1.494607 0.000000 4 C 2.891891 2.505414 1.425662 0.000000 5 C 2.505417 2.891887 2.390603 1.370067 0.000000 6 C 1.494604 2.515153 2.687802 2.390601 1.425659 7 H 1.124666 2.178835 3.279995 3.846323 3.414734 8 H 2.178835 1.124665 2.147208 3.414738 3.846330 9 H 3.506718 2.207246 1.103412 2.186866 3.385876 10 H 3.981883 3.465221 2.192605 1.098917 2.161023 11 H 3.465225 3.981879 3.405887 2.161023 1.098918 12 H 2.207248 3.506717 3.784945 3.385874 2.186866 13 H 2.172530 1.124431 2.138734 2.972624 3.456307 14 H 1.124431 2.172530 3.267208 3.456332 2.972644 15 C 3.484539 2.944707 2.772429 3.789984 4.181779 16 C 3.156374 2.784416 2.056973 2.597892 2.955939 17 C 2.784440 3.156373 2.851677 2.955923 2.597912 18 C 2.944724 3.484542 3.716646 4.181762 3.789989 19 H 4.080634 3.551480 2.423017 2.695847 3.301798 20 H 3.551486 4.080616 3.605606 3.301754 2.695838 21 O 3.473250 4.337907 4.792823 5.164654 4.538271 22 O 4.337901 3.473234 3.323810 4.538273 5.164672 23 O 3.346767 3.346763 3.655253 4.542028 4.542037 6 7 8 9 10 6 C 0.000000 7 H 2.147205 0.000000 8 H 3.280007 2.287337 0.000000 9 H 3.784950 4.170822 2.498107 0.000000 10 H 3.405885 4.943441 4.319393 2.512911 0.000000 11 H 2.192602 4.319390 4.943449 4.317370 2.527177 12 H 1.103411 2.498104 4.170830 4.876963 4.317368 13 H 3.267189 2.904380 1.801081 2.585790 3.776548 14 H 2.138732 1.801081 2.904365 4.213721 4.471953 15 C 3.716679 3.332409 2.427093 2.946619 4.510831 16 C 2.851716 3.390125 2.858892 2.501083 3.255881 17 C 2.057031 2.858900 3.390137 3.651515 3.777373 18 C 2.772464 2.427099 3.332428 4.449727 5.109645 19 H 3.605662 4.444419 3.699409 2.548511 2.978285 20 H 2.423048 3.699406 4.444421 4.408077 3.946316 21 O 3.323833 2.703296 4.177900 5.592131 6.131296 22 O 4.792853 4.177879 2.703286 3.104355 5.136341 23 O 3.655282 2.766189 2.766200 4.097916 5.427493 11 12 13 14 15 11 H 0.000000 12 H 2.512913 0.000000 13 H 4.471927 4.213712 0.000000 14 H 3.776572 2.585801 2.269664 0.000000 15 C 5.109668 4.449748 3.966608 4.572520 0.000000 16 C 3.777397 3.651545 3.829014 4.237399 1.489867 17 C 3.255906 2.501130 4.237394 3.829047 2.351206 18 C 4.510839 2.946643 4.572529 3.966626 2.279601 19 H 3.946370 4.408122 4.472259 5.101147 2.238180 20 H 2.978284 2.548544 5.101120 4.472278 3.325091 21 O 5.136340 3.104370 5.343835 4.299766 3.406534 22 O 6.131321 5.592149 4.299747 5.343818 1.221400 23 O 5.427506 4.097932 4.392904 4.392900 1.408770 16 17 18 19 20 16 C 0.000000 17 C 1.451341 0.000000 18 C 2.351207 1.489862 0.000000 19 H 1.095794 2.247331 3.325081 0.000000 20 H 2.247336 1.095792 2.238182 2.652542 0.000000 21 O 3.561588 2.499306 1.221401 4.511559 2.930380 22 O 2.499309 3.561587 3.406536 2.930377 4.511568 23 O 2.372179 2.372176 1.408772 3.322197 3.322205 21 22 23 21 O 0.000000 22 O 4.436154 0.000000 23 O 2.232723 2.232723 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): 1.2272385 0.8875916 0.6783768 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 471.2190338872 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) = -0.587034268199E-01 A.U. after 13 cycles Convg = 0.8311D-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=2.43D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=8.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.63D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=6.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.00D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.65D-06 Max=1.74D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.29D-07 Max=1.39D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.97D-08 Max=4.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=7.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.87 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 0.000342568 0.000101479 -0.000104198 2 6 0.000342628 -0.000101651 -0.000104232 3 6 -0.028153592 0.006911194 -0.015126276 4 6 0.004096563 0.005244597 -0.003699780 5 6 0.004096371 -0.005244895 -0.003700013 6 6 -0.028153430 -0.006910407 -0.015126158 7 1 0.000156042 -0.000126136 0.000587745 8 1 0.000156060 0.000126099 0.000587721 9 1 -0.000099874 0.000246309 -0.000234015 10 1 0.001402566 -0.000422554 0.001589126 11 1 0.001402592 0.000422454 0.001589127 12 1 -0.000100034 -0.000246308 -0.000234122 13 1 0.000487681 -0.000227519 -0.000704348 14 1 0.000487705 0.000227517 -0.000704340 15 6 0.001214456 -0.000114343 -0.000067007 16 6 0.022597231 -0.011014155 0.020540133 17 6 0.022596983 0.011013677 0.020540064 18 6 0.001214386 0.000114364 -0.000066790 19 1 -0.001847228 0.001247233 -0.000815398 20 1 -0.001847266 -0.001247148 -0.000815486 21 8 -0.000807557 -0.000641630 -0.000306626 22 8 -0.000807419 0.000641777 -0.000306673 23 8 0.001222567 0.000000047 -0.003318453 ------------------------------------------------------------------- Cartesian Forces: Max 0.028153592 RMS 0.007988458 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.79594 # 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 1.031656 0.761278 1.446950 2 6 0 1.031642 -0.761307 1.446936 3 6 0 1.368231 -1.339721 0.107808 4 6 0 2.382233 -0.682039 -0.665181 5 6 0 2.382256 0.682012 -0.665165 6 6 0 1.368284 1.339709 0.107843 7 1 0 0.023685 1.142818 1.768693 8 1 0 0.023671 -1.142833 1.768694 9 1 0 1.272821 -2.436929 0.031097 10 1 0 3.019774 -1.266890 -1.342165 11 1 0 3.019814 1.266857 -1.342138 12 1 0 1.272879 2.436916 0.031134 13 1 0 1.771091 -1.136553 2.205459 14 1 0 1.771095 1.136496 2.205497 15 6 0 -1.357083 -1.139840 -0.231753 16 6 0 -0.174353 -0.731949 -1.043480 17 6 0 -0.174347 0.731942 -1.043489 18 6 0 -1.357063 1.139861 -0.231766 19 1 0 0.076322 -1.318268 -1.936218 20 1 0 0.076367 1.318257 -1.936216 21 8 0 -1.822190 2.217801 0.105464 22 8 0 -1.822230 -2.217770 0.105481 23 8 0 -2.009968 0.000018 0.276107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522584 0.000000 3 C 2.514116 1.497037 0.000000 4 C 2.892805 2.508269 1.434662 0.000000 5 C 2.508272 2.892801 2.390217 1.364052 0.000000 6 C 1.497033 2.514113 2.679430 2.390215 1.434658 7 H 1.124765 2.178347 3.275568 3.849233 3.420360 8 H 2.178346 1.124765 2.145961 3.420364 3.849240 9 H 3.505899 2.206916 1.104017 2.189802 3.382812 10 H 3.980608 3.462277 2.198936 1.098552 2.159393 11 H 3.462282 3.980604 3.409445 2.159393 1.098552 12 H 2.206918 3.505898 3.778619 3.382810 2.189803 13 H 2.173444 1.123811 2.145627 2.969958 3.452707 14 H 1.123812 2.173445 3.270207 3.452731 2.969979 15 C 3.484016 2.944026 2.753650 3.792087 4.182062 16 C 3.144269 2.767211 2.018518 2.584905 2.945956 17 C 2.767236 3.144268 2.827865 2.945940 2.584925 18 C 2.944043 3.484019 3.700117 4.182045 3.792092 19 H 4.084483 3.559294 2.418167 2.708791 3.306664 20 H 3.559300 4.084465 3.593299 3.306620 2.708782 21 O 3.473541 4.338086 4.778573 5.165282 4.542013 22 O 4.338079 3.473525 3.309081 4.542015 5.165301 23 O 3.346919 3.346916 3.638056 4.543419 4.543428 6 7 8 9 10 6 C 0.000000 7 H 2.145958 0.000000 8 H 3.275580 2.285651 0.000000 9 H 3.778624 4.170632 2.500861 0.000000 10 H 3.409443 4.945773 4.320817 2.511310 0.000000 11 H 2.198932 4.320815 4.945781 4.319234 2.533747 12 H 1.104015 2.500857 4.170640 4.873845 4.319233 13 H 3.270187 2.905120 1.801188 2.582074 3.763221 14 H 2.145625 1.801188 2.905104 4.212560 4.463336 15 C 3.700150 3.334491 2.430695 2.944134 4.517303 16 C 2.827904 3.385600 2.848923 2.481125 3.252356 17 C 2.018577 2.848931 3.385612 3.645651 3.779807 18 C 2.753686 2.430701 3.334510 4.447338 5.116848 19 H 3.593354 4.448155 3.709437 2.559949 3.003239 20 H 2.418199 3.709435 4.448157 4.404911 3.962263 21 O 3.309105 2.707245 4.179402 5.590271 6.138674 22 O 4.778602 4.179381 2.707235 3.103693 5.142456 23 O 3.638086 2.769395 2.769406 4.095784 5.433430 11 12 13 14 15 11 H 0.000000 12 H 2.511313 0.000000 13 H 4.463310 4.212551 0.000000 14 H 3.763245 2.582086 2.273049 0.000000 15 C 5.116871 4.447358 3.965537 4.572460 0.000000 16 C 3.779831 3.645680 3.808420 4.222761 1.491350 17 C 3.252381 2.481172 4.222756 3.808454 2.358252 18 C 4.517311 2.944157 4.572469 3.965556 2.279701 19 H 3.962315 4.404955 4.478700 5.104109 2.234209 20 H 3.003239 2.559981 5.104082 4.478720 3.316959 21 O 5.142456 3.103706 5.345403 4.300123 3.406434 22 O 6.138698 5.590289 4.300104 5.345386 1.221483 23 O 5.433443 4.095799 4.394382 4.394379 1.408353 16 17 18 19 20 16 C 0.000000 17 C 1.463892 0.000000 18 C 2.358253 1.491345 0.000000 19 H 1.097082 2.250147 3.316949 0.000000 20 H 2.250153 1.097080 2.234211 2.636525 0.000000 21 O 3.568819 2.498651 1.221483 4.502954 2.929532 22 O 2.498654 3.568817 3.406435 2.929528 4.502964 23 O 2.376251 2.376248 1.408355 3.314343 3.314351 21 22 23 21 O 0.000000 22 O 4.435570 0.000000 23 O 2.232250 2.232250 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): 1.2299166 0.8899570 0.6793460 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 471.4753720094 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) = -0.645129215587E-01 A.U. after 13 cycles Convg = 0.6386D-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=2.37D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=5.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.02D-06 Max=7.89D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.45D-08 Max=2.12D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.20D-09 Max=2.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.09 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 0.000183080 0.000088200 -0.000667591 2 6 0.000183092 -0.000088369 -0.000667768 3 6 -0.033892275 0.008851155 -0.019203964 4 6 0.004268445 0.005065317 -0.003953371 5 6 0.004268364 -0.005065643 -0.003953543 6 6 -0.033891621 -0.008850020 -0.019203476 7 1 0.000212557 -0.000144791 0.000755917 8 1 0.000212582 0.000144747 0.000755894 9 1 -0.000215720 0.000349703 -0.000328352 10 1 0.001714432 -0.000543445 0.002005972 11 1 0.001714471 0.000543318 0.002005976 12 1 -0.000215910 -0.000349683 -0.000328475 13 1 0.000651585 -0.000302347 -0.000993913 14 1 0.000651608 0.000302332 -0.000993867 15 6 0.001819529 -0.000144365 0.000465081 16 6 0.027620659 -0.012264664 0.025435042 17 6 0.027619969 0.012263964 0.025434524 18 6 0.001819401 0.000144347 0.000465210 19 1 -0.001944584 0.001511547 -0.000737258 20 1 -0.001944648 -0.001511465 -0.000737388 21 8 -0.001105804 -0.000872353 -0.000547708 22 8 -0.001105698 0.000872491 -0.000547771 23 8 0.001376486 0.000000024 -0.004459171 ------------------------------------------------------------------- Cartesian Forces: Max 0.033892275 RMS 0.009704333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.06123 # 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 1.031688 0.761309 1.446474 2 6 0 1.031674 -0.761338 1.446460 3 6 0 1.351685 -1.335291 0.098254 4 6 0 2.384171 -0.679715 -0.666993 5 6 0 2.384194 0.679688 -0.666977 6 6 0 1.351738 1.335280 0.098289 7 1 0 0.024964 1.142037 1.773196 8 1 0 0.024951 -1.142053 1.773197 9 1 0 1.271223 -2.434935 0.029012 10 1 0 3.029935 -1.270274 -1.330461 11 1 0 3.029975 1.270240 -1.330435 12 1 0 1.271280 2.434923 0.029049 13 1 0 1.775096 -1.138383 2.199287 14 1 0 1.775100 1.138327 2.199326 15 6 0 -1.356092 -1.139904 -0.231385 16 6 0 -0.160817 -0.737676 -1.030845 17 6 0 -0.160811 0.737668 -1.030854 18 6 0 -1.356072 1.139925 -0.231398 19 1 0 0.066053 -1.310000 -1.940615 20 1 0 0.066097 1.309989 -1.940614 21 8 0 -1.822619 2.217466 0.105227 22 8 0 -1.822659 -2.217435 0.105244 23 8 0 -2.009487 0.000018 0.274390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522648 0.000000 3 C 2.513131 1.499829 0.000000 4 C 2.893528 2.510496 1.442709 0.000000 5 C 2.510500 2.893524 2.389936 1.359403 0.000000 6 C 1.499826 2.513128 2.670571 2.389933 1.442705 7 H 1.124808 2.177857 3.271509 3.852163 3.425518 8 H 2.177856 1.124808 2.145460 3.425522 3.852170 9 H 3.504648 2.206234 1.104756 2.191774 3.379938 10 H 3.978906 3.458808 2.204989 1.098162 2.158598 11 H 3.458812 3.978902 3.412712 2.158597 1.098163 12 H 2.206237 3.504647 3.771706 3.379937 2.191775 13 H 2.174446 1.123204 2.152299 2.965958 3.448457 14 H 1.123204 2.174446 3.273006 3.448481 2.965980 15 C 3.483005 2.942772 2.734757 3.793560 4.182152 16 C 3.131475 2.749479 1.979816 2.571520 2.935711 17 C 2.749504 3.131474 2.803514 2.935695 2.571540 18 C 2.942789 3.483008 3.683384 4.182135 3.793565 19 H 4.085970 3.564510 2.410493 2.719016 3.309802 20 H 3.564517 4.085952 3.578718 3.309758 2.719007 21 O 3.473673 4.338107 4.764277 5.165952 4.545144 22 O 4.338100 3.473657 3.294645 4.545146 5.165971 23 O 3.346953 3.346950 3.620987 4.544499 4.544508 6 7 8 9 10 6 C 0.000000 7 H 2.145456 0.000000 8 H 3.271522 2.284090 0.000000 9 H 3.771711 4.170141 2.503382 0.000000 10 H 3.412709 4.947907 4.321928 2.509516 0.000000 11 H 2.204986 4.321926 4.947914 4.320837 2.540514 12 H 1.104755 2.503379 4.170149 4.869859 4.320835 13 H 3.272985 2.905999 1.801270 2.577796 3.748485 14 H 2.152296 1.801270 2.905983 4.210981 4.453691 15 C 3.683417 3.336603 2.434263 2.940697 4.523516 16 C 2.803553 3.380899 2.839134 2.460635 3.248743 17 C 1.979876 2.839142 3.380912 3.638606 3.781859 18 C 2.734793 2.434269 3.336623 4.444111 5.123871 19 H 3.578773 4.450457 3.717835 2.568530 3.026295 20 H 2.410526 3.717834 4.450460 4.399570 3.976729 21 O 3.294668 2.711500 4.181148 5.587710 6.145958 22 O 4.764307 4.181128 2.711489 3.102454 5.148400 23 O 3.621017 2.773017 2.773028 4.092953 5.439205 11 12 13 14 15 11 H 0.000000 12 H 2.509520 0.000000 13 H 4.453664 4.210972 0.000000 14 H 3.748509 2.577809 2.276710 0.000000 15 C 5.123894 4.444131 3.963901 4.571986 0.000000 16 C 3.781882 3.638634 3.787094 4.207275 1.493186 17 C 3.248769 2.460682 4.207270 3.787129 2.364979 18 C 4.523524 2.940719 4.571995 3.963920 2.279829 19 H 3.976781 4.399613 4.482083 5.104337 2.229999 20 H 3.026296 2.568562 5.104310 4.482104 3.308483 21 O 5.148400 3.102467 5.346995 4.300392 3.406301 22 O 6.145982 5.587727 4.300373 5.346979 1.221506 23 O 5.439218 4.092968 4.395936 4.395933 1.407890 16 17 18 19 20 16 C 0.000000 17 C 1.475344 0.000000 18 C 2.364981 1.493181 0.000000 19 H 1.098502 2.252127 3.308473 0.000000 20 H 2.252133 1.098500 2.230001 2.619989 0.000000 21 O 3.575627 2.498417 1.221506 4.493947 2.928520 22 O 2.498420 3.575624 3.406303 2.928516 4.493958 23 O 2.380212 2.380208 1.407892 3.306094 3.306103 21 22 23 21 O 0.000000 22 O 4.434901 0.000000 23 O 2.231728 2.231728 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): 1.2328509 0.8924613 0.6803525 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 471.7628699966 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) = -0.712905077288E-01 A.U. after 13 cycles Convg = 0.4401D-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=2.32D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.56D-03 Max=6.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.95D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.52D-06 Max=4.60D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=7.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.70D-08 Max=1.88D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.81D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.23 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 -0.000076893 0.000064417 -0.001438236 2 6 -0.000076929 -0.000064575 -0.001438544 3 6 -0.038004890 0.010527882 -0.022622397 4 6 0.004020300 0.004461408 -0.003853784 5 6 0.004020346 -0.004461749 -0.003853880 6 6 -0.038003889 -0.010526464 -0.022621641 7 1 0.000271903 -0.000144881 0.000898233 8 1 0.000271933 0.000144831 0.000898210 9 1 -0.000369007 0.000462283 -0.000435569 10 1 0.001920274 -0.000635117 0.002353167 11 1 0.001920329 0.000634968 0.002353173 12 1 -0.000369198 -0.000462244 -0.000435691 13 1 0.000804541 -0.000364462 -0.001291320 14 1 0.000804562 0.000364435 -0.001291237 15 6 0.002537834 -0.000167295 0.001185987 16 6 0.031416659 -0.012656770 0.029348358 17 6 0.031415663 0.012655904 0.029347488 18 6 0.002537645 0.000167237 0.001186051 19 1 -0.001849335 0.001707715 -0.000516735 20 1 -0.001849429 -0.001707651 -0.000516899 21 8 -0.001382313 -0.001100403 -0.000847429 22 8 -0.001382238 0.001100523 -0.000847498 23 8 0.001422133 0.000000007 -0.005559806 ------------------------------------------------------------------- Cartesian Forces: Max 0.038004890 RMS 0.011002860 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32652 # 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 1.031597 0.761327 1.445699 2 6 0 1.031582 -0.761356 1.445685 3 6 0 1.335321 -1.330649 0.088337 4 6 0 2.385753 -0.677933 -0.668533 5 6 0 2.385775 0.677906 -0.668517 6 6 0 1.335374 1.330638 0.088372 7 1 0 0.026413 1.141369 1.777898 8 1 0 0.026399 -1.141385 1.777899 9 1 0 1.268985 -2.432548 0.026588 10 1 0 3.039885 -1.273708 -1.318335 11 1 0 3.039925 1.273673 -1.318309 12 1 0 1.269041 2.432536 0.026624 13 1 0 1.779428 -1.140307 2.192270 14 1 0 1.779432 1.140251 2.192309 15 6 0 -1.354888 -1.139973 -0.230732 16 6 0 -0.147235 -0.742887 -1.018001 17 6 0 -0.147230 0.742880 -1.018011 18 6 0 -1.354868 1.139994 -0.230745 19 1 0 0.057536 -1.301629 -1.943153 20 1 0 0.057580 1.301618 -1.943153 21 8 0 -1.823086 2.217093 0.104915 22 8 0 -1.823125 -2.217062 0.104932 23 8 0 -2.009050 0.000018 0.272508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522684 0.000000 3 C 2.512180 1.502912 0.000000 4 C 2.893992 2.512102 1.449930 0.000000 5 C 2.512105 2.893988 2.389681 1.355839 0.000000 6 C 1.502908 2.512176 2.661288 2.389678 1.449926 7 H 1.124803 2.177406 3.267833 3.855045 3.430210 8 H 2.177405 1.124803 2.145628 3.430214 3.855052 9 H 3.503009 2.205238 1.105620 2.192952 3.377176 10 H 3.976742 3.454792 2.210770 1.097761 2.158453 11 H 3.454797 3.976738 3.415673 2.158452 1.097761 12 H 2.205242 3.503008 3.764275 3.377175 2.192954 13 H 2.175508 1.122616 2.158702 2.960678 3.443495 14 H 1.122616 2.175509 3.275558 3.443520 2.960699 15 C 3.481476 2.940912 2.715766 3.794410 4.181973 16 C 3.118032 2.731245 1.940984 2.557807 2.925224 17 C 2.731271 3.118032 2.778756 2.925208 2.557828 18 C 2.940930 3.481479 3.666471 4.181957 3.794415 19 H 4.085206 3.567196 2.400110 2.726582 3.311186 20 H 3.567204 4.085189 3.562079 3.311143 2.726575 21 O 3.473639 4.337967 4.749977 5.166596 4.547725 22 O 4.337960 3.473622 3.280516 4.547727 5.166615 23 O 3.346864 3.346861 3.604083 4.545269 4.545278 6 7 8 9 10 6 C 0.000000 7 H 2.145624 0.000000 8 H 3.267845 2.282753 0.000000 9 H 3.764279 4.169407 2.505636 0.000000 10 H 3.415670 4.949775 4.322646 2.507552 0.000000 11 H 2.210767 4.322645 4.949782 4.322159 2.547381 12 H 1.105618 2.505633 4.169416 4.865084 4.322158 13 H 3.275537 2.907028 1.801337 2.573056 3.732411 14 H 2.158699 1.801337 2.907012 4.209014 4.443035 15 C 3.666505 3.338729 2.437736 2.936268 4.529326 16 C 2.778795 3.376038 2.829489 2.439631 3.244950 17 C 1.941046 2.829498 3.376050 3.630454 3.783453 18 C 2.715803 2.437742 3.338748 4.440032 5.130561 19 H 3.562134 4.451453 3.724631 2.574193 3.047226 20 H 2.400145 3.724631 4.451457 4.392196 3.989592 21 O 3.280540 2.716008 4.183162 5.584460 6.153033 22 O 4.750008 4.183141 2.715998 3.100599 5.154073 23 O 3.604113 2.777047 2.777059 4.089421 5.444713 11 12 13 14 15 11 H 0.000000 12 H 2.507557 0.000000 13 H 4.443008 4.209005 0.000000 14 H 3.732436 2.573070 2.280558 0.000000 15 C 5.130584 4.440051 3.961676 4.571051 0.000000 16 C 3.783476 3.630481 3.765078 4.190984 1.495291 17 C 3.244977 2.439677 4.190979 3.765114 2.371367 18 C 4.529334 2.936290 4.571060 3.961695 2.279967 19 H 3.989644 4.392238 4.482484 5.101936 2.225637 20 H 3.047227 2.574225 5.101910 4.482506 3.299821 21 O 5.154074 3.100611 5.348579 4.300574 3.406136 22 O 6.153056 5.584477 4.300555 5.348562 1.221490 23 O 5.444726 4.089435 4.397544 4.397541 1.407394 16 17 18 19 20 16 C 0.000000 17 C 1.485767 0.000000 18 C 2.371369 1.495285 0.000000 19 H 1.100013 2.253404 3.299810 0.000000 20 H 2.253411 1.100011 2.225640 2.603247 0.000000 21 O 3.582025 2.498552 1.221490 4.484721 2.927384 22 O 2.498555 3.582022 3.406137 2.927380 4.484732 23 O 2.384046 2.384043 1.407396 3.297608 3.297617 21 22 23 21 O 0.000000 22 O 4.434155 0.000000 23 O 2.231164 2.231164 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): 1.2360388 0.8951036 0.6813975 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 472.0812987643 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) = -0.788099055253E-01 A.U. after 13 cycles Convg = 0.3046D-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=2.28D-01 Max=3.44D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.76D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.19D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.84D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.41 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 -0.000385979 0.000036541 -0.002332933 2 6 -0.000386067 -0.000036680 -0.002333354 3 6 -0.041014067 0.011961205 -0.025474301 4 6 0.003548480 0.003759514 -0.003559354 5 6 0.003548646 -0.003759864 -0.003559377 6 6 -0.041012911 -0.011959591 -0.025473421 7 1 0.000332063 -0.000129616 0.001013889 8 1 0.000332099 0.000129558 0.001013864 9 1 -0.000538800 0.000572015 -0.000548522 10 1 0.002043583 -0.000703302 0.002642459 11 1 0.002043656 0.000703135 0.002642470 12 1 -0.000538980 -0.000571958 -0.000548636 13 1 0.000942663 -0.000412681 -0.001582787 14 1 0.000942683 0.000412642 -0.001582672 15 6 0.003327317 -0.000177037 0.001999796 16 6 0.034311857 -0.012590717 0.032554320 17 6 0.034310723 0.012589761 0.032553240 18 6 0.003327080 0.000176939 0.001999801 19 1 -0.001639362 0.001845295 -0.000229080 20 1 -0.001639480 -0.001845252 -0.000229267 21 8 -0.001627720 -0.001315401 -0.001182099 22 8 -0.001627669 0.001315502 -0.001182172 23 8 0.001400183 -0.000000009 -0.006601866 ------------------------------------------------------------------- Cartesian Forces: Max 0.041014067 RMS 0.012016510 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.59182 # 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 1.031389 0.761334 1.444624 2 6 0 1.031374 -0.761363 1.444610 3 6 0 1.319149 -1.325835 0.078133 4 6 0 2.387011 -0.676563 -0.669825 5 6 0 2.387034 0.676536 -0.669809 6 6 0 1.319203 1.325825 0.078169 7 1 0 0.028029 1.140844 1.782734 8 1 0 0.028015 -1.140860 1.782735 9 1 0 1.266133 -2.429826 0.023826 10 1 0 3.049523 -1.277157 -1.305866 11 1 0 3.049564 1.277122 -1.305840 12 1 0 1.266188 2.429814 0.023862 13 1 0 1.784043 -1.142285 2.184464 14 1 0 1.784048 1.142228 2.184503 15 6 0 -1.353462 -1.140041 -0.229806 16 6 0 -0.133657 -0.747650 -1.004974 17 6 0 -0.133652 0.747642 -1.004985 18 6 0 -1.353442 1.140062 -0.229819 19 1 0 0.050712 -1.293269 -1.944024 20 1 0 0.050756 1.293259 -1.944024 21 8 0 -1.823584 2.216687 0.104526 22 8 0 -1.823623 -2.216656 0.104543 23 8 0 -2.008656 0.000018 0.270472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522696 0.000000 3 C 2.511250 1.506221 0.000000 4 C 2.894159 2.513121 1.456477 0.000000 5 C 2.513124 2.894155 2.389411 1.353099 0.000000 6 C 1.506216 2.511246 2.651660 2.389408 1.456472 7 H 1.124757 2.177021 3.264531 3.857825 3.434452 8 H 2.177020 1.124756 2.146371 3.434455 3.857832 9 H 3.501038 2.203975 1.106596 2.193502 3.374468 10 H 3.974105 3.450230 2.216308 1.097353 2.158791 11 H 3.450235 3.974101 3.418348 2.158790 1.097353 12 H 2.203979 3.501038 3.756414 3.374466 2.193504 13 H 2.176606 1.122050 2.164820 2.954222 3.437816 14 H 1.122050 2.176607 3.277844 3.437842 2.954244 15 C 3.479433 2.938454 2.696701 3.794677 4.181491 16 C 3.104013 2.712554 1.902122 2.543845 2.914537 17 C 2.712581 3.104013 2.753740 2.914522 2.543867 18 C 2.938472 3.479436 3.649415 4.181474 3.794682 19 H 4.082408 3.567556 2.387281 2.731703 3.310914 20 H 3.567566 4.082392 3.543670 3.310872 2.731697 21 O 3.473440 4.337671 4.735708 5.167168 4.549831 22 O 4.337664 3.473423 3.266692 4.549832 5.167186 23 O 3.346656 3.346653 3.587363 4.545747 4.545756 6 7 8 9 10 6 C 0.000000 7 H 2.146367 0.000000 8 H 3.264544 2.281704 0.000000 9 H 3.756419 4.168494 2.507614 0.000000 10 H 3.418345 4.951324 4.322909 2.505436 0.000000 11 H 2.216304 4.322908 4.951332 4.323205 2.554279 12 H 1.106594 2.507611 4.168503 4.859640 4.323204 13 H 3.277822 2.908204 1.801395 2.567946 3.715109 14 H 2.164816 1.801395 2.908188 4.206700 4.431425 15 C 3.649450 3.340849 2.441066 2.930897 4.534643 16 C 2.753779 3.371034 2.819942 2.418173 3.240919 17 C 1.902185 2.819952 3.371047 3.621347 3.784567 18 C 2.696738 2.441072 3.340868 4.435156 5.136821 19 H 3.543725 4.451308 3.729943 2.577100 3.066003 20 H 2.387318 3.729943 4.451313 4.383028 4.000861 21 O 3.266716 2.720715 4.185442 5.580586 6.159815 22 O 4.735739 4.185421 2.720704 3.098153 5.159406 23 O 3.587394 2.781458 2.781469 4.085244 5.449881 11 12 13 14 15 11 H 0.000000 12 H 2.505441 0.000000 13 H 4.431398 4.206692 0.000000 14 H 3.715134 2.567961 2.284513 0.000000 15 C 5.136844 4.435175 3.958869 4.569640 0.000000 16 C 3.784590 3.621374 3.742436 4.173966 1.497591 17 C 3.240946 2.418219 4.173962 3.742473 2.377432 18 C 4.534652 2.930918 4.569648 3.958889 2.280102 19 H 4.000912 4.383070 4.480138 5.097139 2.221199 20 H 3.066006 2.577132 5.097114 4.480162 3.291097 21 O 5.159407 3.098164 5.350122 4.300671 3.405938 22 O 6.159839 5.580602 4.300652 5.350105 1.221450 23 O 5.449894 4.085258 4.399180 4.399177 1.406873 16 17 18 19 20 16 C 0.000000 17 C 1.495292 0.000000 18 C 2.377435 1.497586 0.000000 19 H 1.101592 2.254129 3.291086 0.000000 20 H 2.254137 1.101590 2.221203 2.586527 0.000000 21 O 3.588054 2.498995 1.221450 4.475413 2.926162 22 O 2.498998 3.588051 3.405939 2.926158 4.475424 23 O 2.387759 2.387755 1.406875 3.289009 3.289019 21 22 23 21 O 0.000000 22 O 4.433342 0.000000 23 O 2.230563 2.230563 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): 1.2394622 0.8978749 0.6824786 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 472.4287728553 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) = -0.869143468958E-01 A.U. after 12 cycles Convg = 0.8590D-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=2.25D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.20D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.06D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.71D-05 Max=3.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.30D-06 Max=6.61D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.08D-06 Max=8.48D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.46D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.68 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 -0.000707949 0.000007924 -0.003283915 2 6 -0.000708074 -0.000008043 -0.003284418 3 6 -0.043224277 0.013152556 -0.027811505 4 6 0.002977467 0.003107520 -0.003171233 5 6 0.002977730 -0.003107874 -0.003171185 6 6 -0.043223240 -0.013150873 -0.027810705 7 1 0.000391430 -0.000103130 0.001104165 8 1 0.000391469 0.000103066 0.001104137 9 1 -0.000708494 0.000671568 -0.000660494 10 1 0.002105148 -0.000753952 0.002885174 11 1 0.002105237 0.000753769 0.002885192 12 1 -0.000708658 -0.000671499 -0.000660600 13 1 0.001064035 -0.000447877 -0.001859455 14 1 0.001064058 0.000447831 -0.001859317 15 6 0.004143711 -0.000174568 0.002842571 16 6 0.036498435 -0.012309860 0.035200576 17 6 0.036497395 0.012308926 0.035199490 18 6 0.004143452 0.000174440 0.002842534 19 1 -0.001374059 0.001938330 0.000077000 20 1 -0.001374193 -0.001938307 0.000076805 21 8 -0.001837287 -0.001512653 -0.001533906 22 8 -0.001837253 0.001512729 -0.001533979 23 8 0.001343917 -0.000000023 -0.007576934 ------------------------------------------------------------------- Cartesian Forces: Max 0.043224277 RMS 0.012816079 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85712 # 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 1.031076 0.761329 1.443260 2 6 0 1.031062 -0.761358 1.443245 3 6 0 1.303169 -1.320890 0.067715 4 6 0 2.387984 -0.675500 -0.670896 5 6 0 2.388007 0.675473 -0.670880 6 6 0 1.303223 1.320881 0.067751 7 1 0 0.029809 1.140478 1.787653 8 1 0 0.029795 -1.140495 1.787654 9 1 0 1.262726 -2.426830 0.020742 10 1 0 3.058801 -1.280607 -1.293096 11 1 0 3.058842 1.280571 -1.293070 12 1 0 1.262780 2.426819 0.020778 13 1 0 1.788902 -1.144284 2.175928 14 1 0 1.788906 1.144227 2.175968 15 6 0 -1.351818 -1.140103 -0.228625 16 6 0 -0.120126 -0.752036 -0.991785 17 6 0 -0.120122 0.752027 -0.991796 18 6 0 -1.351799 1.140124 -0.228638 19 1 0 0.045428 -1.284977 -1.943453 20 1 0 0.045471 1.284967 -1.943455 21 8 0 -1.824107 2.216251 0.104061 22 8 0 -1.824147 -2.216220 0.104078 23 8 0 -2.008301 0.000018 0.268290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522687 0.000000 3 C 2.510338 1.509703 0.000000 4 C 2.894017 2.513603 1.462497 0.000000 5 C 2.513607 2.894013 2.389113 1.350973 0.000000 6 C 1.509698 2.510334 2.641771 2.389109 1.462492 7 H 1.124676 2.176719 3.261590 3.860470 3.438272 8 H 2.176718 1.124676 2.147606 3.438276 3.860477 9 H 3.498797 2.202494 1.107676 2.193565 3.371777 10 H 3.970997 3.445129 2.221638 1.096943 2.159483 11 H 3.445134 3.970993 3.420778 2.159483 1.096943 12 H 2.202498 3.498797 3.748220 3.371776 2.193567 13 H 2.177720 1.121507 2.170642 2.946704 3.431437 14 H 1.121507 2.177721 3.279859 3.431463 2.946727 15 C 3.476899 2.935424 2.677584 3.794414 4.180693 16 C 3.089496 2.693454 1.863305 2.529712 2.903703 17 C 2.693481 3.089495 2.728609 2.903688 2.529734 18 C 2.935442 3.476902 3.632254 4.180677 3.794420 19 H 4.077830 3.565863 2.372340 2.734672 3.309151 20 H 3.565873 4.077815 3.523791 3.309109 2.734667 21 O 3.473085 4.337229 4.721498 5.167639 4.551531 22 O 4.337223 3.473069 3.253158 4.551532 5.167657 23 O 3.346336 3.346332 3.570835 4.545956 4.545966 6 7 8 9 10 6 C 0.000000 7 H 2.147601 0.000000 8 H 3.261603 2.280973 0.000000 9 H 3.748225 4.167463 2.509333 0.000000 10 H 3.420775 4.952521 4.322676 2.503175 0.000000 11 H 2.221634 4.322675 4.952529 4.323998 2.561178 12 H 1.107673 2.509331 4.167472 4.853649 4.323998 13 H 3.279837 2.909519 1.801451 2.562540 3.696668 14 H 2.170639 1.801451 2.909504 4.204083 4.418921 15 C 3.632289 3.342951 2.444225 2.924670 4.539428 16 C 2.728648 3.365912 2.810455 2.396337 3.236627 17 C 1.863369 2.810464 3.365925 3.611459 3.785226 18 C 2.677622 2.444232 3.342971 4.429570 5.142607 19 H 3.523845 4.450195 3.733936 2.577539 3.082758 20 H 2.372378 3.733938 4.450200 4.372324 4.010648 21 O 3.253183 2.725578 4.187980 5.576171 6.166268 22 O 4.721529 4.187959 2.725567 3.095171 5.164363 23 O 3.570866 2.786217 2.786229 4.080501 5.454673 11 12 13 14 15 11 H 0.000000 12 H 2.503181 0.000000 13 H 4.418893 4.204075 0.000000 14 H 3.696694 2.562556 2.288511 0.000000 15 C 5.142629 4.429589 3.955504 4.567755 0.000000 16 C 3.785248 3.611486 3.719227 4.156305 1.500025 17 C 3.236655 2.396383 4.156301 3.719265 2.383204 18 C 4.539438 2.924691 4.567763 3.955524 2.280228 19 H 4.010698 4.372365 4.475354 5.090224 2.216737 20 H 3.082762 2.577572 5.090199 4.475379 3.282381 21 O 5.164365 3.095182 5.351603 4.300686 3.405708 22 O 6.166291 5.576187 4.300666 5.351587 1.221397 23 O 5.454686 4.080515 4.400825 4.400822 1.406332 16 17 18 19 20 16 C 0.000000 17 C 1.504062 0.000000 18 C 2.383208 1.500019 0.000000 19 H 1.103226 2.254428 3.282370 0.000000 20 H 2.254435 1.103223 2.216741 2.569944 0.000000 21 O 3.593766 2.499684 1.221398 4.466103 2.924882 22 O 2.499687 3.593762 3.405710 2.924877 4.466114 23 O 2.391355 2.391351 1.406334 3.280370 3.280380 21 22 23 21 O 0.000000 22 O 4.432471 0.000000 23 O 2.229930 2.229930 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): 1.2430971 0.9007625 0.6835909 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 472.8027400799 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) = -0.954750366711E-01 A.U. after 12 cycles Convg = 0.6987D-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=2.22D-01 Max=2.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.85D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.76D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=7.12D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.06 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 -0.001018911 -0.000019984 -0.004239433 2 6 -0.001019059 0.000019885 -0.004239970 3 6 -0.044724964 0.014074709 -0.029618617 4 6 0.002375137 0.002548198 -0.002743081 5 6 0.002375469 -0.002548563 -0.002742971 6 6 -0.044724440 -0.014073137 -0.029618181 7 1 0.000448972 -0.000069160 0.001171040 8 1 0.000449014 0.000069089 0.001171003 9 1 -0.000866920 0.000755947 -0.000766228 10 1 0.002120110 -0.000791527 0.003089226 11 1 0.002120214 0.000791333 0.003089255 12 1 -0.000867069 -0.000755874 -0.000766322 13 1 0.001168058 -0.000471423 -0.002115358 14 1 0.001168086 0.000471373 -0.002115209 15 6 0.004948273 -0.000163659 0.003674680 16 6 0.038016046 -0.011916461 0.037305767 17 6 0.038015454 0.011915713 0.037304965 18 6 0.004948012 0.000163504 0.003674632 19 1 -0.001093263 0.001998497 0.000372290 20 1 -0.001093401 -0.001998489 0.000372101 21 8 -0.002010166 -0.001689469 -0.001889605 22 8 -0.002010145 0.001689527 -0.001889673 23 8 0.001275493 -0.000000027 -0.008480310 ------------------------------------------------------------------- Cartesian Forces: Max 0.044724964 RMS 0.013414217 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12244 # 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 1.030670 0.761315 1.441616 2 6 0 1.030656 -0.761345 1.441601 3 6 0 1.287376 -1.315855 0.057141 4 6 0 2.388708 -0.674664 -0.671774 5 6 0 2.388731 0.674636 -0.671758 6 6 0 1.287430 1.315846 0.057178 7 1 0 0.031756 1.140278 1.792627 8 1 0 0.031742 -1.140295 1.792627 9 1 0 1.258824 -2.423619 0.017353 10 1 0 3.067720 -1.284062 -1.280014 11 1 0 3.067761 1.284025 -1.279987 12 1 0 1.258878 2.423608 0.017388 13 1 0 1.793982 -1.146287 2.166697 14 1 0 1.793986 1.146230 2.166737 15 6 0 -1.349961 -1.140160 -0.227202 16 6 0 -0.106679 -0.756109 -0.978448 17 6 0 -0.106675 0.756100 -0.978459 18 6 0 -1.349941 1.140180 -0.227215 19 1 0 0.041482 -1.276758 -1.941666 20 1 0 0.041525 1.276748 -1.941668 21 8 0 -1.824652 2.215788 0.103520 22 8 0 -1.824692 -2.215757 0.103537 23 8 0 -2.007978 0.000018 0.265962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522660 0.000000 3 C 2.509443 1.513313 0.000000 4 C 2.893565 2.513598 1.468119 0.000000 5 C 2.513601 2.893561 2.388792 1.349300 0.000000 6 C 1.513308 2.509439 2.631701 2.388789 1.468114 7 H 1.124567 2.176508 3.259000 3.862966 3.441707 8 H 2.176508 1.124567 2.149267 3.441710 3.862973 9 H 3.496339 2.200841 1.108846 2.193258 3.369087 10 H 3.967419 3.439484 2.226795 1.096531 2.160440 11 H 3.439490 3.967414 3.423019 2.160440 1.096531 12 H 2.200845 3.496339 3.739783 3.369087 2.193261 13 H 2.178838 1.120986 2.176149 2.938204 3.424370 14 H 1.120987 2.178838 3.281602 3.424397 2.938227 15 C 3.473898 2.931849 2.658433 3.793675 4.179584 16 C 3.074549 2.673985 1.824596 2.515480 2.892777 17 C 2.674013 3.074549 2.703487 2.892762 2.515502 18 C 2.931867 3.473901 3.615026 4.179568 3.793681 19 H 4.071711 3.562388 2.355634 2.735802 3.306082 20 H 3.562400 4.071697 3.502710 3.306041 2.735797 21 O 3.472586 4.336653 4.707374 5.167997 4.552889 22 O 4.336647 3.472570 3.239898 4.552890 5.168015 23 O 3.345911 3.345907 3.554502 4.545920 4.545929 6 7 8 9 10 6 C 0.000000 7 H 2.149262 0.000000 8 H 3.259013 2.280572 0.000000 9 H 3.739787 4.166372 2.510826 0.000000 10 H 3.423015 4.953345 4.321915 2.500771 0.000000 11 H 2.226791 4.321915 4.953352 4.324578 2.568088 12 H 1.108844 2.510824 4.166381 4.847227 4.324578 13 H 3.281580 2.910971 1.801514 2.556882 3.677119 14 H 2.176146 1.801514 2.910955 4.201199 4.405543 15 C 3.615061 3.345032 2.447205 2.917676 4.543679 16 C 2.703527 3.360700 2.801003 2.374196 3.232102 17 C 1.824661 2.801013 3.360713 3.600950 3.785496 18 C 2.658470 2.447212 3.345052 4.423362 5.147919 19 H 3.502764 4.448269 3.736798 2.575843 3.097733 20 H 2.355673 3.736800 4.448275 4.360309 4.019128 21 O 3.239922 2.730577 4.190772 5.571296 6.172391 22 O 4.707406 4.190750 2.730566 3.091715 5.168941 23 O 3.554534 2.791310 2.791322 4.075269 5.459085 11 12 13 14 15 11 H 0.000000 12 H 2.500778 0.000000 13 H 4.405515 4.201192 0.000000 14 H 3.677145 2.556900 2.292517 0.000000 15 C 5.147941 4.423381 3.951602 4.565405 0.000000 16 C 3.785518 3.600977 3.695495 4.138069 1.502536 17 C 3.232130 2.374242 4.138064 3.695534 2.388713 18 C 4.543690 2.917696 4.565413 3.951623 2.280340 19 H 4.019178 4.360349 4.468436 5.081448 2.212275 20 H 3.097738 2.575876 5.081424 4.468462 3.273693 21 O 5.168944 3.091725 5.353014 4.300623 3.405450 22 O 6.172415 5.571312 4.300603 5.352997 1.221338 23 O 5.459099 4.075282 4.402466 4.402463 1.405774 16 17 18 19 20 16 C 0.000000 17 C 1.512209 0.000000 18 C 2.388716 1.502530 0.000000 19 H 1.104905 2.254380 3.273682 0.000000 20 H 2.254388 1.104902 2.212279 2.553505 0.000000 21 O 3.599202 2.500563 1.221338 4.456805 2.923561 22 O 2.500566 3.599199 3.405451 2.923556 4.456817 23 O 2.394832 2.394827 1.405776 3.271706 3.271717 21 22 23 21 O 0.000000 22 O 4.431544 0.000000 23 O 2.229267 2.229267 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): 1.2469208 0.9037541 0.6847288 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 473.2007619725 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) = -0.104356919416 A.U. after 12 cycles Convg = 0.7453D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.21D-01 Max=2.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.54D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.75D-04 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=6.77D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=9.04D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.38D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.58 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 -0.001301065 -0.000046366 -0.005158394 2 6 -0.001301207 0.000046284 -0.005158907 3 6 -0.045438262 0.014667091 -0.030809263 4 6 0.001777448 0.002079077 -0.002298972 5 6 0.001777794 -0.002079457 -0.002298816 6 6 -0.045438746 -0.014665867 -0.030809550 7 1 0.000503992 -0.000030539 0.001215995 8 1 0.000504034 0.000030460 0.001215945 9 1 -0.001006662 0.000820217 -0.000861594 10 1 0.002098331 -0.000818390 0.003258387 11 1 0.002098444 0.000818189 0.003258429 12 1 -0.001006805 -0.000820156 -0.000861685 13 1 0.001254501 -0.000484048 -0.002345010 14 1 0.001254538 0.000484000 -0.002344868 15 6 0.005706263 -0.000148855 0.004471268 16 6 0.038772807 -0.011416933 0.038780606 17 6 0.038773073 0.011416579 0.038780447 18 6 0.005706045 0.000148697 0.004471241 19 1 -0.000822054 0.002032661 0.000638695 20 1 -0.000822181 -0.002032659 0.000638533 21 8 -0.002147951 -0.001842782 -0.002238532 22 8 -0.002147929 0.001842822 -0.002238592 23 8 0.001205593 -0.000000026 -0.009305366 ------------------------------------------------------------------- Cartesian Forces: Max 0.045438746 RMS 0.013778435 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38776 # 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 1.030182 0.761293 1.439698 2 6 0 1.030167 -0.761322 1.439682 3 6 0 1.271771 -1.310770 0.046463 4 6 0 2.389216 -0.673995 -0.672480 5 6 0 2.389239 0.673968 -0.672465 6 6 0 1.271825 1.310761 0.046499 7 1 0 0.033884 1.140246 1.797654 8 1 0 0.033871 -1.140263 1.797654 9 1 0 1.254469 -2.420244 0.013663 10 1 0 3.076328 -1.287545 -1.266540 11 1 0 3.076370 1.287507 -1.266513 12 1 0 1.254522 2.420232 0.013698 13 1 0 1.799293 -1.148285 2.156760 14 1 0 1.799298 1.148228 2.156801 15 6 0 -1.347889 -1.140210 -0.225539 16 6 0 -0.093355 -0.759918 -0.964968 17 6 0 -0.093351 0.759909 -0.964979 18 6 0 -1.347869 1.140231 -0.225552 19 1 0 0.038661 -1.268568 -1.938856 20 1 0 0.038703 1.268558 -1.938859 21 8 0 -1.825219 2.215297 0.102902 22 8 0 -1.825258 -2.215266 0.102918 23 8 0 -2.007678 0.000018 0.263473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522616 0.000000 3 C 2.508568 1.517012 0.000000 4 C 2.892805 2.513139 1.473446 0.000000 5 C 2.513143 2.892801 2.388466 1.347963 0.000000 6 C 1.517007 2.508563 2.621531 2.388462 1.473440 7 H 1.124432 2.176393 3.256764 3.865310 3.444793 8 H 2.176392 1.124432 2.151312 3.444796 3.865317 9 H 3.493717 2.199059 1.110094 2.192675 3.366395 10 H 3.963354 3.433267 2.231802 1.096117 2.161608 11 H 3.433273 3.963350 3.425131 2.161608 1.096118 12 H 2.199064 3.493717 3.731186 3.366395 2.192679 13 H 2.179954 1.120489 2.181292 2.928747 3.416600 14 H 1.120489 2.179955 3.283060 3.416626 2.928771 15 C 3.470439 2.927741 2.639260 3.792500 4.178170 16 C 3.059222 2.654176 1.786057 2.501218 2.881815 17 C 2.654204 3.059221 2.678485 2.881800 2.501240 18 C 2.927759 3.470442 3.597765 4.178153 3.792506 19 H 4.064244 3.557373 2.337484 2.735385 3.301879 20 H 3.557386 4.064229 3.480645 3.301839 2.735381 21 O 3.471953 4.335951 4.693365 5.168238 4.553958 22 O 4.335945 3.471937 3.226901 4.553959 5.168256 23 O 3.345391 3.345387 3.538368 4.545655 4.545665 6 7 8 9 10 6 C 0.000000 7 H 2.151307 0.000000 8 H 3.256777 2.280508 0.000000 9 H 3.731190 4.165277 2.512138 0.000000 10 H 3.425127 4.953778 4.320593 2.498219 0.000000 11 H 2.231798 4.320593 4.953785 4.324996 2.575052 12 H 1.110091 2.512136 4.165287 4.840476 4.324997 13 H 3.283037 2.912559 1.801593 2.550995 3.656391 14 H 2.181289 1.801593 2.912543 4.198079 4.391248 15 C 3.597800 3.347101 2.450014 2.909977 4.547426 16 C 2.678525 3.355428 2.791582 2.351814 3.227418 17 C 1.786121 2.791592 3.355441 3.589949 3.785481 18 C 2.639297 2.450021 3.347121 4.416601 5.152792 19 H 3.480699 4.445663 3.738716 2.572329 3.111236 20 H 2.337524 3.738719 4.445669 4.347147 4.026517 21 O 3.226925 2.735723 4.193826 5.566028 6.178222 22 O 4.693397 4.193804 2.735712 3.087831 5.173164 23 O 3.538399 2.796749 2.796761 4.069604 5.463138 11 12 13 14 15 11 H 0.000000 12 H 2.498226 0.000000 13 H 4.391219 4.198072 0.000000 14 H 3.656418 2.551013 2.296513 0.000000 15 C 5.152815 4.416619 3.947172 4.562595 0.000000 16 C 3.785503 3.589975 3.671258 4.119296 1.505069 17 C 3.227446 2.351859 4.119292 3.671297 2.393970 18 C 4.547437 2.909997 4.562603 3.947193 2.280441 19 H 4.026567 4.347187 4.459637 5.071011 2.207816 20 H 3.111242 2.572362 5.070987 4.459665 3.265006 21 O 5.173167 3.087841 5.354354 4.300495 3.405164 22 O 6.178245 5.566044 4.300475 5.354338 1.221274 23 O 5.463152 4.069617 4.404108 4.404106 1.405196 16 17 18 19 20 16 C 0.000000 17 C 1.519827 0.000000 18 C 2.393973 1.505063 0.000000 19 H 1.106621 2.254015 3.264994 0.000000 20 H 2.254023 1.106618 2.207821 2.537126 0.000000 21 O 3.604386 2.501577 1.221274 4.447486 2.922209 22 O 2.501581 3.604383 3.405165 2.922204 4.447498 23 O 2.398167 2.398162 1.405197 3.262985 3.262995 21 22 23 21 O 0.000000 22 O 4.430562 0.000000 23 O 2.228572 2.228573 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): 1.2509180 0.9068397 0.6858865 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 473.6210194171 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) = -0.113393424234 A.U. after 12 cycles Convg = 0.6093D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.19D-01 Max=2.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.92D-02 Max=2.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.57D-04 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.84D-05 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.56D-06 Max=5.57D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-06 Max=8.86D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.30D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.24 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 -0.001537335 -0.000070129 -0.006003928 2 6 -0.001537430 0.000070056 -0.006004335 3 6 -0.045166251 0.014837109 -0.031235199 4 6 0.001206061 0.001683358 -0.001846219 5 6 0.001206359 -0.001683762 -0.001846029 6 6 -0.045168287 -0.014836510 -0.031236599 7 1 0.000555882 0.000010752 0.001239292 8 1 0.000555921 -0.000010838 0.001239224 9 1 -0.001121837 0.000858261 -0.000942869 10 1 0.002045537 -0.000834654 0.003392099 11 1 0.002045651 0.000834452 0.003392158 12 1 -0.001121985 -0.000858229 -0.000942965 13 1 0.001322645 -0.000485198 -0.002541443 14 1 0.001322696 0.000485161 -0.002541332 15 6 0.006382390 -0.000134930 0.005214563 16 6 0.038575791 -0.010758855 0.039451355 17 6 0.038577367 0.010759132 0.039452235 18 6 0.006382262 0.000134793 0.005214604 19 1 -0.000576138 0.002042486 0.000863111 20 1 -0.000576243 -0.002042475 0.000863000 21 8 -0.002253433 -0.001967513 -0.002570649 22 8 -0.002253396 0.001967542 -0.002570696 23 8 0.001133775 -0.000000010 -0.010039378 ------------------------------------------------------------------- Cartesian Forces: Max 0.045168287 RMS 0.013843546 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= -0.0026640620 Current lowest Hessian eigenvalue = 0.0002873715 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65308 # 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 1.029619 0.761263 1.437492 2 6 0 1.029605 -0.761293 1.437477 3 6 0 1.256364 -1.305678 0.035721 4 6 0 2.389534 -0.673454 -0.673032 5 6 0 2.389558 0.673426 -0.673016 6 6 0 1.256416 1.305670 0.035756 7 1 0 0.036227 1.140387 1.802764 8 1 0 0.036214 -1.140405 1.802763 9 1 0 1.249677 -2.416752 0.009653 10 1 0 3.084718 -1.291093 -1.252517 11 1 0 3.084760 1.291055 -1.252490 12 1 0 1.249729 2.416740 0.009687 13 1 0 1.804883 -1.150275 2.146046 14 1 0 1.804888 1.150218 2.146088 15 6 0 -1.345590 -1.140257 -0.223621 16 6 0 -0.080207 -0.763489 -0.951341 17 6 0 -0.080202 0.763480 -0.951351 18 6 0 -1.345570 1.140278 -0.223634 19 1 0 0.036759 -1.260326 -1.935181 20 1 0 0.036801 1.260316 -1.935184 21 8 0 -1.825812 2.214775 0.102197 22 8 0 -1.825852 -2.214744 0.102213 23 8 0 -2.007398 0.000018 0.260794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522556 0.000000 3 C 2.507713 1.520755 0.000000 4 C 2.891729 2.512244 1.478551 0.000000 5 C 2.512249 2.891724 2.388156 1.346879 0.000000 6 C 1.520750 2.507708 2.611348 2.388151 1.478546 7 H 1.124271 2.176378 3.254906 3.867511 3.447565 8 H 2.176377 1.124271 2.153722 3.447568 3.867517 9 H 3.490978 2.197193 1.111399 2.191900 3.363712 10 H 3.958756 3.426404 2.236660 1.095701 2.162962 11 H 3.426410 3.958752 3.427177 2.162962 1.095702 12 H 2.197198 3.490979 3.722516 3.363712 2.191903 13 H 2.181069 1.120015 2.185977 2.918284 3.408056 14 H 1.120015 2.181070 3.284198 3.408082 2.918307 15 C 3.466510 2.923082 2.620073 3.790914 4.176449 16 C 3.043535 2.634035 1.747765 2.487004 2.870875 17 C 2.634062 3.043535 2.653702 2.870860 2.487024 18 C 2.923100 3.466513 3.580507 4.176432 3.790920 19 H 4.055554 3.551000 2.318177 2.733677 3.296683 20 H 3.551012 4.055540 3.457764 3.296642 2.733674 21 O 3.471196 4.335131 4.679511 5.168365 4.554784 22 O 4.335125 3.471179 3.214168 4.554785 5.168383 23 O 3.344785 3.344781 3.522448 4.545174 4.545183 6 7 8 9 10 6 C 0.000000 7 H 2.153717 0.000000 8 H 3.254918 2.280792 0.000000 9 H 3.722519 4.164246 2.513324 0.000000 10 H 3.427173 4.953800 4.318659 2.495507 0.000000 11 H 2.236656 4.318660 4.953806 4.325317 2.582148 12 H 1.111396 2.513322 4.164255 4.833492 4.325318 13 H 3.284175 2.914296 1.801701 2.544875 3.634287 14 H 2.185975 1.801701 2.914280 4.194745 4.375898 15 C 3.580541 3.349178 2.452675 2.901597 4.550715 16 C 2.653741 3.350133 2.782213 2.329244 3.222704 17 C 1.747827 2.782223 3.350146 3.578545 3.785325 18 C 2.620109 2.452682 3.349198 4.409330 5.157288 19 H 3.457816 4.442483 3.739867 2.567269 3.123624 20 H 2.318216 3.739871 4.442490 4.332931 4.033054 21 O 3.214191 2.741064 4.197178 5.560417 6.183823 22 O 4.679542 4.197156 2.741052 3.083545 5.177076 23 O 3.522478 2.802591 2.802603 4.063543 5.466874 11 12 13 14 15 11 H 0.000000 12 H 2.495516 0.000000 13 H 4.375869 4.194738 0.000000 14 H 3.634314 2.544894 2.300493 0.000000 15 C 5.157310 4.409347 3.942195 4.559309 0.000000 16 C 3.785348 3.578570 3.646502 4.099990 1.507556 17 C 3.222732 2.329288 4.099985 3.646540 2.398961 18 C 4.550726 2.901616 4.559317 3.942216 2.280535 19 H 4.033103 4.332970 4.449133 5.059027 2.203348 20 H 3.123632 2.567302 5.059003 4.449161 3.256256 21 O 5.177080 3.083554 5.355635 4.300320 3.404851 22 O 6.183847 5.560433 4.300300 5.355620 1.221205 23 O 5.466889 4.063555 4.405772 4.405770 1.404590 16 17 18 19 20 16 C 0.000000 17 C 1.526969 0.000000 18 C 2.398964 1.507550 0.000000 19 H 1.108363 2.253307 3.256244 0.000000 20 H 2.253315 1.108360 2.203353 2.520643 0.000000 21 O 3.609312 2.502674 1.221205 4.438063 2.920828 22 O 2.502677 3.609309 3.404852 2.920823 4.438075 23 O 2.401307 2.401303 1.404592 3.254128 3.254139 21 22 23 21 O 0.000000 22 O 4.429519 0.000000 23 O 2.227841 2.227841 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): 1.2550837 0.9100135 0.6870581 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 474.0626123692 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) = -0.122369166809 A.U. after 12 cycles Convg = 0.4988D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.18D-01 Max=2.42D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.45D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 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 -0.001707057 -0.000089158 -0.006737241 2 6 -0.001707058 0.000089082 -0.006737453 3 6 -0.043633000 0.014466801 -0.030703549 4 6 0.000679192 0.001342745 -0.001382825 5 6 0.000679363 -0.001343186 -0.001382625 6 6 -0.043637076 -0.014467100 -0.030706398 7 1 0.000603843 0.000053316 0.001239538 8 1 0.000603878 -0.000053410 0.001239446 9 1 -0.001206195 0.000862135 -0.001005968 10 1 0.001964328 -0.000838026 0.003485190 11 1 0.001964431 0.000837831 0.003485269 12 1 -0.001206362 -0.000862152 -0.001006077 13 1 0.001370590 -0.000472697 -0.002694457 14 1 0.001370659 0.000472679 -0.002694408 15 6 0.006935261 -0.000126937 0.005887775 16 6 0.037165341 -0.009857622 0.039082625 17 6 0.037168588 0.009858751 0.039084886 18 6 0.006935284 0.000126855 0.005887955 19 1 -0.000366287 0.002024687 0.001033567 20 1 -0.000366355 -0.002024647 0.001033533 21 8 -0.002329943 -0.002055144 -0.002874611 22 8 -0.002329870 0.002055176 -0.002874629 23 8 0.001048446 0.000000021 -0.010659544 ------------------------------------------------------------------- Cartesian Forces: Max 0.043637076 RMS 0.013523192 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 = 2.91840 # 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 1.028990 0.761227 1.434966 2 6 0 1.028976 -0.761256 1.434951 3 6 0 1.241182 -1.300637 0.024955 4 6 0 2.389686 -0.673008 -0.673434 5 6 0 2.389709 0.672980 -0.673418 6 6 0 1.241232 1.300628 0.024989 7 1 0 0.038848 1.140719 1.808016 8 1 0 0.038836 -1.140736 1.808015 9 1 0 1.244424 -2.413197 0.005271 10 1 0 3.093032 -1.294764 -1.237676 11 1 0 3.093075 1.294724 -1.237649 12 1 0 1.244476 2.413185 0.005305 13 1 0 1.810848 -1.152254 2.134401 14 1 0 1.810853 1.152196 2.134443 15 6 0 -1.343035 -1.140305 -0.221404 16 6 0 -0.067313 -0.766820 -0.937548 17 6 0 -0.067306 0.766812 -0.937557 18 6 0 -1.343016 1.140326 -0.221417 19 1 0 0.035585 -1.251910 -1.930755 20 1 0 0.035627 1.251901 -1.930758 21 8 0 -1.826446 2.214217 0.101388 22 8 0 -1.826486 -2.214186 0.101405 23 8 0 -2.007134 0.000018 0.257866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522483 0.000000 3 C 2.506878 1.524484 0.000000 4 C 2.890307 2.510897 1.483484 0.000000 5 C 2.510901 2.890302 2.387887 1.345988 0.000000 6 C 1.524479 2.506873 2.601265 2.387882 1.483480 7 H 1.124082 2.176474 3.253479 3.869578 3.450049 8 H 2.176473 1.124082 2.156503 3.450051 3.869584 9 H 3.488181 2.195292 1.112739 2.191009 3.361069 10 H 3.953528 3.418756 2.241343 1.095283 2.164501 11 H 3.418762 3.953523 3.429224 2.164501 1.095283 12 H 2.195298 3.488181 3.713876 3.361069 2.191013 13 H 2.182182 1.119569 2.190046 2.906659 3.398589 14 H 1.119569 2.182183 3.284944 3.398616 2.906682 15 C 3.462065 2.917812 2.600880 3.788918 4.174410 16 C 3.027479 2.613547 1.709833 2.472933 2.860025 17 C 2.613573 3.027477 2.629242 2.860009 2.472952 18 C 2.917830 3.462067 3.563295 4.174393 3.788924 19 H 4.045696 3.543380 2.297964 2.730892 3.290592 20 H 3.543393 4.045682 3.434185 3.290552 2.730889 21 O 3.470321 4.334197 4.665874 5.168383 4.555403 22 O 4.334191 3.470304 3.201718 4.555404 5.168401 23 O 3.344108 3.344104 3.506780 4.544481 4.544490 6 7 8 9 10 6 C 0.000000 7 H 2.156498 0.000000 8 H 3.253490 2.281455 0.000000 9 H 3.713879 4.163365 2.514455 0.000000 10 H 3.429219 4.953367 4.316025 2.492622 0.000000 11 H 2.241341 4.316027 4.953374 4.325626 2.589488 12 H 1.112736 2.514453 4.163375 4.826382 4.325627 13 H 3.284922 2.916202 1.801857 2.538505 3.610431 14 H 2.190045 1.801857 2.916186 4.191210 4.359218 15 C 3.563327 3.351300 2.455221 2.892504 4.553609 16 C 2.629279 3.344861 2.772940 2.306538 3.218164 17 C 1.709891 2.772949 3.344873 3.566793 3.785221 18 C 2.600913 2.455228 3.351321 4.401562 5.161488 19 H 3.434235 4.438816 3.740424 2.560874 3.135311 20 H 2.298000 3.740428 4.438823 4.317678 4.039008 21 O 3.201739 2.746689 4.200900 5.554497 6.189289 22 O 4.665903 4.200878 2.746677 3.078852 5.180746 23 O 3.506808 2.808951 2.808963 4.057097 5.470356 11 12 13 14 15 11 H 0.000000 12 H 2.492630 0.000000 13 H 4.359189 4.191203 0.000000 14 H 3.610458 2.538524 2.304450 0.000000 15 C 5.161510 4.401579 3.936615 4.555501 0.000000 16 C 3.785244 3.566818 3.621176 4.080105 1.509908 17 C 3.218190 2.306578 4.080098 3.621213 2.403634 18 C 4.553621 2.892522 4.555508 3.936636 2.280631 19 H 4.039057 4.317716 4.437002 5.045507 2.198848 20 H 3.135318 2.560905 5.045482 4.437029 3.247345 21 O 5.180750 3.078860 5.356881 4.300133 3.404512 22 O 6.189313 5.554512 4.300113 5.356865 1.221127 23 O 5.470371 4.057108 4.407505 4.407503 1.403945 16 17 18 19 20 16 C 0.000000 17 C 1.533632 0.000000 18 C 2.403636 1.509903 0.000000 19 H 1.110118 2.252170 3.247333 0.000000 20 H 2.252176 1.110115 2.198853 2.503811 0.000000 21 O 3.613934 2.503790 1.221127 4.428409 2.919416 22 O 2.503793 3.613932 3.404513 2.919411 4.428421 23 O 2.404155 2.404151 1.403947 3.245010 3.245021 21 22 23 21 O 0.000000 22 O 4.428403 0.000000 23 O 2.227064 2.227064 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): 1.2594272 0.9132748 0.6882366 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 474.5257290193 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) = -0.131010358813 A.U. after 12 cycles Convg = 0.4562D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.17D-01 Max=2.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.80D-03 Max=3.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.64D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.97 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 -0.001781790 -0.000099494 -0.007311340 2 6 -0.001781640 0.000099395 -0.007311255 3 6 -0.040527125 0.013424921 -0.029001937 4 6 0.000218511 0.001041357 -0.000901111 5 6 0.000218459 -0.001041851 -0.000900931 6 6 -0.040533472 -0.013426319 -0.029006384 7 1 0.000646623 0.000095956 0.001213259 8 1 0.000646648 -0.000096056 0.001213139 9 1 -0.001251422 0.000822119 -0.001045579 10 1 0.001854777 -0.000823354 0.003526957 11 1 0.001854853 0.000823176 0.003527061 12 1 -0.001251628 -0.000822202 -0.001045711 13 1 0.001394442 -0.000442422 -0.002788674 14 1 0.001394536 0.000442437 -0.002788720 15 6 0.007310720 -0.000130436 0.006469458 16 6 0.034255928 -0.008618885 0.037401178 17 6 0.034260946 0.008620993 0.037404970 18 6 0.007310941 0.000130445 0.006469840 19 1 -0.000201655 0.001971193 0.001137132 20 1 -0.000201676 -0.001971104 0.001137197 21 8 -0.002381112 -0.002091765 -0.003135415 22 8 -0.002380983 0.002091821 -0.003135402 23 8 0.000925118 0.000000073 -0.011127732 ------------------------------------------------------------------- Cartesian Forces: Max 0.040533472 RMS 0.012722432 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 = 3.18372 # 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 1.028305 0.761186 1.432047 2 6 0 1.028291 -0.761215 1.432031 3 6 0 1.226289 -1.295727 0.014207 4 6 0 2.389686 -0.672638 -0.673674 5 6 0 2.389708 0.672610 -0.673658 6 6 0 1.226337 1.295717 0.014239 7 1 0 0.041859 1.141275 1.813511 8 1 0 0.041846 -1.141294 1.813510 9 1 0 1.238641 -2.409653 0.000413 10 1 0 3.101484 -1.298631 -1.221582 11 1 0 3.101527 1.298591 -1.221554 12 1 0 1.238692 2.409641 0.000446 13 1 0 1.817364 -1.154207 2.121550 14 1 0 1.817370 1.154150 2.121591 15 6 0 -1.340169 -1.140361 -0.218801 16 6 0 -0.054799 -0.769874 -0.923559 17 6 0 -0.054790 0.769866 -0.923566 18 6 0 -1.340150 1.140382 -0.218813 19 1 0 0.034951 -1.243148 -1.925656 20 1 0 0.034993 1.243139 -1.925659 21 8 0 -1.827144 2.213613 0.100446 22 8 0 -1.827184 -2.213582 0.100463 23 8 0 -2.006896 0.000018 0.254588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522401 0.000000 3 C 2.506064 1.528114 0.000000 4 C 2.888471 2.509031 1.488258 0.000000 5 C 2.509035 2.888467 2.387688 1.345248 0.000000 6 C 1.528110 2.506058 2.591444 2.387683 1.488253 7 H 1.123859 2.176705 3.252591 3.871520 3.452254 8 H 2.176705 1.123859 2.159686 3.452256 3.871525 9 H 3.485403 2.193428 1.114079 2.190095 3.358522 10 H 3.947488 3.410075 2.245782 1.094864 2.166249 11 H 3.410080 3.947483 3.431342 2.166249 1.094864 12 H 2.193433 3.485402 3.705414 3.358522 2.190098 13 H 2.183291 1.119158 2.193238 2.893569 3.387924 14 H 1.119159 2.183291 3.285170 3.387951 2.893591 15 C 3.457000 2.911804 2.581693 3.786488 4.172020 16 C 3.011002 2.592675 1.672458 2.459147 2.849356 17 C 2.592698 3.010999 2.605237 2.849338 2.459164 18 C 2.911822 3.457003 3.546200 4.172003 3.786494 19 H 4.034635 3.534551 2.277086 2.727218 3.283674 20 H 3.534563 4.034621 3.410002 3.283634 2.727214 21 O 3.469337 4.333155 4.652565 5.168304 4.555851 22 O 4.333148 3.469320 3.189607 4.555851 5.168322 23 O 3.343386 3.343383 3.491450 4.543574 4.543584 6 7 8 9 10 6 C 0.000000 7 H 2.159681 0.000000 8 H 3.252602 2.282569 0.000000 9 H 3.705416 4.162776 2.515626 0.000000 10 H 3.431337 4.952397 4.312531 2.489543 0.000000 11 H 2.245780 4.312533 4.952403 4.326039 2.597222 12 H 1.114077 2.515625 4.162785 4.819293 4.326040 13 H 3.285149 2.918312 1.802087 2.531854 3.584181 14 H 2.193238 1.802087 2.918297 4.187483 4.340725 15 C 3.546229 3.353530 2.457693 2.882606 4.556194 16 C 2.605272 3.339668 2.763845 2.283766 3.214114 17 C 1.672509 2.763852 3.339679 3.554721 3.785441 18 C 2.581724 2.457701 3.353550 4.393287 5.165504 19 H 3.410049 4.434738 3.740560 2.553301 3.146811 20 H 2.277119 3.740564 4.434744 4.301327 4.044711 21 O 3.189626 2.752757 4.205129 5.548300 6.194755 22 O 4.652591 4.205107 2.752745 3.073717 5.184274 23 O 3.491476 2.816045 2.816057 4.050263 5.473675 11 12 13 14 15 11 H 0.000000 12 H 2.489552 0.000000 13 H 4.340695 4.187476 0.000000 14 H 3.584207 2.531873 2.308358 0.000000 15 C 5.165527 4.393303 3.930324 4.551074 0.000000 16 C 3.785465 3.554745 3.595191 4.059535 1.511992 17 C 3.214138 2.283802 4.059527 3.595225 2.407876 18 C 4.556205 2.882623 4.551081 3.930345 2.280744 19 H 4.044760 4.301363 4.423210 5.030335 2.194283 20 H 3.146819 2.553330 5.030310 4.423237 3.238134 21 O 5.184279 3.073724 5.358126 4.299997 3.404146 22 O 6.194778 5.548314 4.299976 5.358111 1.221030 23 O 5.473689 4.050273 4.409393 4.409392 1.403241 16 17 18 19 20 16 C 0.000000 17 C 1.539740 0.000000 18 C 2.407876 1.511988 0.000000 19 H 1.111865 2.250437 3.238122 0.000000 20 H 2.250442 1.111863 2.194288 2.486288 0.000000 21 O 3.618147 2.504844 1.221030 4.418336 2.917958 22 O 2.504848 3.618146 3.404147 2.917953 4.418348 23 O 2.406542 2.406540 1.403243 3.235439 3.235450 21 22 23 21 O 0.000000 22 O 4.427195 0.000000 23 O 2.226224 2.226225 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): 1.2639763 0.9166280 0.6894120 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 475.0116872842 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) = -0.138984369783 A.U. after 12 cycles Convg = 0.3762D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.17D-01 Max=2.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.51D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.55D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-07 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-07 Max=6.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=7.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=8.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.05 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 -0.001719699 -0.000094320 -0.007662684 2 6 -0.001719344 0.000094175 -0.007662219 3 6 -0.035556250 0.011587662 -0.025936334 4 6 -0.000144810 0.000765867 -0.000388990 5 6 -0.000145187 -0.000766433 -0.000388868 6 6 -0.035564621 -0.011590179 -0.025942170 7 1 0.000682090 0.000137167 0.001154159 8 1 0.000682101 -0.000137273 0.001154007 9 1 -0.001245355 0.000727513 -0.001054118 10 1 0.001714358 -0.000781482 0.003499028 11 1 0.001714386 0.000781335 0.003499155 12 1 -0.001245610 -0.000727670 -0.001054280 13 1 0.001387014 -0.000387909 -0.002800637 14 1 0.001387135 0.000387968 -0.002800813 15 6 0.007432146 -0.000151536 0.006925852 16 6 0.029593879 -0.006964739 0.034125595 17 6 0.029600303 0.006967751 0.034130720 18 6 0.007432598 0.000151681 0.006926511 19 1 -0.000092234 0.001868631 0.001159026 20 1 -0.000092203 -0.001868468 0.001159199 21 8 -0.002411181 -0.002054646 -0.003330610 22 8 -0.002410968 0.002054756 -0.003330557 23 8 0.000721456 0.000000149 -0.011380971 ------------------------------------------------------------------- Cartesian Forces: Max 0.035564621 RMS 0.011355045 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44903 # 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 1.027587 0.761145 1.428596 2 6 0 1.027573 -0.761174 1.428581 3 6 0 1.211827 -1.291089 0.003537 4 6 0 2.389549 -0.672332 -0.673707 5 6 0 2.389572 0.672303 -0.673691 6 6 0 1.211871 1.291078 0.003566 7 1 0 0.045465 1.142133 1.819413 8 1 0 0.045452 -1.142151 1.819411 9 1 0 1.232204 -2.406247 -0.005110 10 1 0 3.110417 -1.302791 -1.203510 11 1 0 3.110460 1.302750 -1.203481 12 1 0 1.232253 2.406234 -0.005078 13 1 0 1.824735 -1.156087 2.107033 14 1 0 1.824742 1.156030 2.107073 15 6 0 -1.336897 -1.140441 -0.215641 16 6 0 -0.042898 -0.772555 -0.909331 17 6 0 -0.042886 0.772549 -0.909337 18 6 0 -1.336877 1.140462 -0.215653 19 1 0 0.034627 -1.233796 -1.919931 20 1 0 0.034669 1.233788 -1.919933 21 8 0 -1.827955 2.212950 0.099314 22 8 0 -1.827995 -2.212919 0.099331 23 8 0 -2.006716 0.000018 0.250785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522319 0.000000 3 C 2.505275 1.531506 0.000000 4 C 2.886083 2.506489 1.492833 0.000000 5 C 2.506492 2.886078 2.387599 1.344635 0.000000 6 C 1.531503 2.505270 2.582168 2.387594 1.492829 7 H 1.123590 2.177123 3.252442 3.873327 3.454149 8 H 2.177123 1.123590 2.163334 3.454151 3.873332 9 H 3.482779 2.191713 1.115377 2.189277 3.356184 10 H 3.940303 3.399924 2.249831 1.094449 2.168253 11 H 3.399930 3.940298 3.433613 2.168253 1.094450 12 H 2.191718 3.482779 3.697390 3.356183 2.189280 13 H 2.184376 1.118803 2.195126 2.878463 3.375571 14 H 1.118803 2.184377 3.284650 3.375596 2.878484 15 C 3.451134 2.904828 2.562562 3.783563 4.169223 16 C 2.994007 2.571356 1.636014 2.445887 2.839023 17 C 2.571375 2.994002 2.581908 2.839004 2.445900 18 C 2.904845 3.451137 3.529359 4.169206 3.783568 19 H 4.022237 3.524464 2.255839 2.722861 3.275987 20 H 3.524474 4.022223 3.385327 3.275947 2.722857 21 O 3.468264 4.332021 4.639800 5.168148 4.556168 22 O 4.332015 3.468247 3.177965 4.556169 5.168166 23 O 3.342686 3.342683 3.476652 4.542454 4.542464 6 7 8 9 10 6 C 0.000000 7 H 2.163328 0.000000 8 H 3.252450 2.284284 0.000000 9 H 3.697392 4.162719 2.516981 0.000000 10 H 3.433608 4.950721 4.307884 2.486255 0.000000 11 H 2.249830 4.307886 4.950726 4.326731 2.605541 12 H 1.115375 2.516980 4.162727 4.812481 4.326731 13 H 3.284630 2.920675 1.802434 2.524905 3.554461 14 H 2.195129 1.802434 2.920661 4.183567 4.319574 15 C 3.529384 3.355966 2.460147 2.871735 4.558600 16 C 2.581939 3.334649 2.755076 2.261073 3.211088 17 C 1.636055 2.755081 3.334658 3.542347 3.786409 18 C 2.562588 2.460155 3.355985 4.384478 5.169503 19 H 3.385370 4.430333 3.740480 2.544675 3.158876 20 H 2.255866 3.740484 4.430338 4.283747 4.050644 21 O 3.177980 2.759546 4.210118 5.541882 6.200427 22 O 4.639822 4.210095 2.759533 3.068077 5.187835 23 O 3.476674 2.824264 2.824275 4.043043 5.476982 11 12 13 14 15 11 H 0.000000 12 H 2.486264 0.000000 13 H 4.319545 4.183561 0.000000 14 H 3.554485 2.524923 2.312117 0.000000 15 C 5.169525 4.384492 3.923133 4.545848 0.000000 16 C 3.786434 3.542370 3.568418 4.038095 1.513598 17 C 3.211109 2.261103 4.038085 3.568447 2.411474 18 C 4.558612 2.871750 4.545855 3.923153 2.280902 19 H 4.050693 4.283782 4.407603 5.013236 2.189611 20 H 3.158884 2.544701 5.013212 4.407627 3.228431 21 O 5.187840 3.068083 5.359430 4.300043 3.403757 22 O 6.200450 5.541894 4.300023 5.359415 1.220899 23 O 5.476997 4.043051 4.411605 4.411603 1.402447 16 17 18 19 20 16 C 0.000000 17 C 1.545104 0.000000 18 C 2.411473 1.513595 0.000000 19 H 1.113582 2.247828 3.228418 0.000000 20 H 2.247831 1.113580 2.189616 2.467584 0.000000 21 O 3.621744 2.505714 1.220899 4.407564 2.916416 22 O 2.505717 3.621746 3.403758 2.916412 4.407576 23 O 2.408178 2.408177 1.402449 3.225119 3.225129 21 22 23 21 O 0.000000 22 O 4.425868 0.000000 23 O 2.225301 2.225302 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): 1.2687836 0.9200794 0.6905642 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 475.5225848068 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) = -0.145913839735 A.U. after 12 cycles Convg = 0.3619D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.21D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.86D-06 Max=4.72D-05 LinEq1: Iter= 7 NonCon= 44 RMS=9.10D-07 Max=6.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-07 Max=6.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=7.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.26 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 -0.001456405 -0.000062773 -0.007696942 2 6 -0.001455810 0.000062552 -0.007696054 3 6 -0.028539075 0.008878892 -0.021397639 4 6 -0.000361322 0.000504489 0.000169886 5 6 -0.000362105 -0.000505145 0.000169906 6 6 -0.028548486 -0.008882246 -0.021404131 7 1 0.000706433 0.000174214 0.001051601 8 1 0.000706427 -0.000174322 0.001051422 9 1 -0.001169606 0.000569023 -0.001020148 10 1 0.001536638 -0.000696792 0.003370650 11 1 0.001536596 0.000696690 0.003370794 12 1 -0.001169912 -0.000569244 -0.001020340 13 1 0.001335306 -0.000299919 -0.002693788 14 1 0.001335454 0.000300027 -0.002694113 15 6 0.007183147 -0.000196338 0.007196754 16 6 0.023059156 -0.004877537 0.029014419 17 6 0.023065942 0.004881071 0.029020158 18 6 0.007183815 0.000196651 0.007197742 19 1 -0.000050653 0.001696693 0.001083408 20 1 -0.000050581 -0.001696440 0.001083674 21 8 -0.002425757 -0.001905600 -0.003422810 22 8 -0.002425439 0.001905812 -0.003422723 23 8 0.000366235 0.000000244 -0.011311726 ------------------------------------------------------------------- Cartesian Forces: Max 0.029020158 RMS 0.009373962 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71428 # 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 1.026914 0.761121 1.424350 2 6 0 1.026900 -0.761150 1.424335 3 6 0 1.198123 -1.287010 -0.006950 4 6 0 2.389308 -0.672085 -0.673406 5 6 0 2.389330 0.672056 -0.673390 6 6 0 1.198161 1.286997 -0.006925 7 1 0 0.050070 1.143446 1.825973 8 1 0 0.050057 -1.143466 1.825969 9 1 0 1.224926 -2.403245 -0.011639 10 1 0 3.120444 -1.307343 -1.182185 11 1 0 3.120487 1.307302 -1.182155 12 1 0 1.224973 2.403231 -0.011608 13 1 0 1.833516 -1.157733 2.090091 14 1 0 1.833524 1.157677 2.090128 15 6 0 -1.333064 -1.140573 -0.211588 16 6 0 -0.032073 -0.774668 -0.894844 17 6 0 -0.032057 0.774664 -0.894846 18 6 0 -1.333044 1.140594 -0.211599 19 1 0 0.034219 -1.223508 -1.913617 20 1 0 0.034261 1.223502 -1.913617 21 8 0 -1.828984 2.212216 0.097883 22 8 0 -1.829023 -2.212185 0.097900 23 8 0 -2.006699 0.000018 0.246130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522271 0.000000 3 C 2.504550 1.534413 0.000000 4 C 2.882842 2.502919 1.497070 0.000000 5 C 2.502922 2.882837 2.387688 1.344141 0.000000 6 C 1.534411 2.504544 2.574006 2.387683 1.497067 7 H 1.123253 2.177843 3.253421 3.874930 3.455599 8 H 2.177843 1.123253 2.167545 3.455600 3.874934 9 H 3.480587 2.190368 1.116567 2.188752 3.354285 10 H 3.931340 3.387507 2.253200 1.094061 2.170581 11 H 3.387511 3.931335 3.436138 2.170581 1.094061 12 H 2.190371 3.480585 3.690341 3.354284 2.188755 13 H 2.185365 1.118543 2.194998 2.860362 3.360637 14 H 1.118543 2.185365 3.282981 3.360661 2.860381 15 C 3.444158 2.896487 2.543664 3.780054 4.165946 16 C 2.976367 2.549549 1.601322 2.433648 2.829354 17 C 2.549563 2.976360 2.559727 2.829333 2.433657 18 C 2.896502 3.444161 3.513110 4.165930 3.780059 19 H 4.008268 3.512992 2.234745 2.718205 3.267702 20 H 3.513001 4.008254 3.360449 3.267663 2.718199 21 O 3.467181 4.330873 4.628061 5.167985 4.556438 22 O 4.330865 3.467165 3.167106 4.556439 5.168002 23 O 3.342198 3.342196 3.462856 4.541162 4.541170 6 7 8 9 10 6 C 0.000000 7 H 2.167541 0.000000 8 H 3.253428 2.286912 0.000000 9 H 3.690342 4.163667 2.518762 0.000000 10 H 3.436133 4.947988 4.301526 2.482775 0.000000 11 H 2.253201 4.301528 4.947991 4.327981 2.614645 12 H 1.116566 2.518761 4.163673 4.806476 4.327981 13 H 3.282964 2.923331 1.802967 2.517727 3.519426 14 H 2.195003 1.802967 2.923319 4.179472 4.294243 15 C 3.513130 3.358787 2.462655 2.859656 4.561097 16 C 2.559753 3.329978 2.746923 2.238831 3.210089 17 C 1.601351 2.746926 3.329985 3.529755 3.788876 18 C 2.543683 2.462663 3.358806 4.375155 5.173779 19 H 3.360487 4.425749 3.740476 2.535170 3.172824 20 H 2.234764 3.740480 4.425753 4.264797 4.057671 21 O 3.167116 2.767563 4.216359 5.535417 6.206667 22 O 4.628078 4.216336 2.767549 3.061880 5.191781 23 O 3.462872 2.834366 2.834377 4.035532 5.480591 11 12 13 14 15 11 H 0.000000 12 H 2.482784 0.000000 13 H 4.294215 4.179465 0.000000 14 H 3.519446 2.517743 2.315410 0.000000 15 C 5.173800 4.375167 3.914748 4.539507 0.000000 16 C 3.788902 3.529774 3.540763 4.015528 1.514366 17 C 3.210106 2.238853 4.015516 3.540786 2.414041 18 C 4.561108 2.859667 4.539514 3.914766 2.281166 19 H 4.057719 4.264829 4.389929 4.993748 2.184776 20 H 3.172830 2.535190 4.993723 4.389949 3.217970 21 O 5.191785 3.061883 5.360910 4.300588 3.403366 22 O 6.206689 5.535427 4.300569 5.360895 1.220701 23 O 5.480605 4.035538 4.414503 4.414501 1.401512 16 17 18 19 20 16 C 0.000000 17 C 1.549331 0.000000 18 C 2.414037 1.514364 0.000000 19 H 1.115235 2.243875 3.217957 0.000000 20 H 2.243876 1.115234 2.184779 2.447010 0.000000 21 O 3.624345 2.506196 1.220701 4.395663 2.914682 22 O 2.506198 3.624349 3.403368 2.914679 4.395677 23 O 2.408549 2.408551 1.401514 3.213544 3.213555 21 22 23 21 O 0.000000 22 O 4.424402 0.000000 23 O 2.224271 2.224272 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): 1.2739316 0.9236189 0.6916406 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 476.0588227594 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) = -0.151418747295 A.U. after 12 cycles Convg = 0.3515D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.38D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.98D-04 Max=5.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.51D-06 Max=4.47D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.81D-07 Max=6.22D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.38D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.61 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 -0.000890372 0.000010246 -0.007260882 2 6 -0.000889558 -0.000010572 -0.007259627 3 6 -0.019611411 0.005366825 -0.015507579 4 6 -0.000345634 0.000246741 0.000793261 5 6 -0.000346854 -0.000247494 0.000793126 6 6 -0.019620034 -0.005370338 -0.015513399 7 1 0.000712320 0.000200800 0.000887716 8 1 0.000712292 -0.000200906 0.000887525 9 1 -0.000996567 0.000345865 -0.000925898 10 1 0.001307186 -0.000542565 0.003089038 11 1 0.001307057 0.000542517 0.003089183 12 1 -0.000996902 -0.000346108 -0.000926105 13 1 0.001215447 -0.000167390 -0.002410094 14 1 0.001215607 0.000167539 -0.002410562 15 6 0.006374587 -0.000268191 0.007162351 16 6 0.014892032 -0.002494346 0.021979077 17 6 0.014897446 0.002497641 0.021984130 18 6 0.006375372 0.000268685 0.007163667 19 1 -0.000092180 0.001424868 0.000897469 20 1 -0.000092104 -0.001424535 0.000897772 21 8 -0.002432988 -0.001579346 -0.003342933 22 8 -0.002432542 0.001579724 -0.003342834 23 8 -0.000262200 0.000000340 -0.010724403 ------------------------------------------------------------------- Cartesian Forces: Max 0.021984130 RMS 0.006839617 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 = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 3.97936 # 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 1.026587 0.761163 1.418807 2 6 0 1.026574 -0.761192 1.418794 3 6 0 1.186045 -1.284162 -0.016997 4 6 0 2.389099 -0.671917 -0.672400 5 6 0 2.389120 0.671887 -0.672384 6 6 0 1.186077 1.284147 -0.016976 7 1 0 0.056546 1.145545 1.833515 8 1 0 0.056533 -1.145565 1.833510 9 1 0 1.216706 -2.401278 -0.019780 10 1 0 3.132792 -1.312228 -1.155342 11 1 0 3.132833 1.312187 -1.155311 12 1 0 1.216750 2.401261 -0.019751 13 1 0 1.844749 -1.158630 2.069637 14 1 0 1.844758 1.158576 2.069670 15 6 0 -1.328498 -1.140825 -0.205942 16 6 0 -0.023375 -0.775830 -0.880285 17 6 0 -0.023356 0.775828 -0.880283 18 6 0 -1.328477 1.140847 -0.205953 19 1 0 0.032741 -1.211929 -1.906847 20 1 0 0.032784 1.211927 -1.906844 21 8 0 -1.830493 2.211448 0.095945 22 8 0 -1.830532 -2.211416 0.095962 23 8 0 -2.007219 0.000018 0.239989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522355 0.000000 3 C 2.504060 1.536368 0.000000 4 C 2.878073 2.497506 1.500579 0.000000 5 C 2.497508 2.878068 2.388106 1.343804 0.000000 6 C 1.536367 2.504055 2.568309 2.388101 1.500578 7 H 1.122814 2.179127 3.256323 3.876026 3.456123 8 H 2.179127 1.122814 2.172414 3.456124 3.876029 9 H 3.479469 2.189869 1.117540 2.188860 3.353325 10 H 3.919349 3.371346 2.255314 1.093760 2.173249 11 H 3.371348 3.919342 3.439007 2.173249 1.093760 12 H 2.189871 3.479467 3.685552 3.353323 2.188862 13 H 2.185995 1.118465 2.191733 2.837600 3.341529 14 H 1.118465 2.185995 3.279490 3.341550 2.837614 15 C 3.435665 2.886218 2.525702 3.775975 4.162232 16 C 2.958139 2.527522 1.570466 2.423643 2.821212 17 C 2.527530 2.958131 2.539975 2.821191 2.423647 18 C 2.886231 3.435669 3.498456 4.162218 3.775978 19 H 3.992593 3.500108 2.215143 2.714387 3.259630 20 H 3.500113 3.992579 3.336464 3.259592 2.714379 21 O 3.466438 4.330052 4.618608 5.168084 4.556940 22 O 4.330043 3.466423 3.157894 4.556942 5.168099 23 O 3.342593 3.342592 3.451390 4.539995 4.540003 6 7 8 9 10 6 C 0.000000 7 H 2.172411 0.000000 8 H 3.256327 2.291110 0.000000 9 H 3.685553 4.166608 2.521408 0.000000 10 H 3.439003 4.943400 4.292363 2.479298 0.000000 11 H 2.255316 4.292365 4.943401 4.330219 2.624415 12 H 1.117539 2.521407 4.166612 4.802539 4.330218 13 H 3.279476 2.926200 1.803786 2.510832 3.476081 14 H 2.191739 1.803785 2.926190 4.175261 4.261995 15 C 3.498469 3.362324 2.465299 2.846306 4.564411 16 C 2.539996 3.326075 2.740031 2.218186 3.213218 17 C 1.570482 2.740032 3.326080 3.517417 3.794326 18 C 2.525714 2.465308 3.362342 4.365692 5.178981 19 H 3.336494 4.421375 3.741021 2.525341 3.191416 20 H 2.215153 3.741024 4.421378 4.244754 4.067698 21 O 3.157900 2.777808 4.224871 5.529561 6.214194 22 O 4.618619 4.224848 2.777791 3.055339 5.197007 23 O 3.451399 2.847926 2.847936 4.028323 5.485312 11 12 13 14 15 11 H 0.000000 12 H 2.479305 0.000000 13 H 4.261970 4.175255 0.000000 14 H 3.476094 2.510845 2.317206 0.000000 15 C 5.179001 4.365699 3.904879 4.531580 0.000000 16 C 3.794352 3.517433 3.512615 3.991751 1.513706 17 C 3.213230 2.218199 3.991738 3.512630 2.414890 18 C 4.564420 2.846312 4.531586 3.904894 2.281672 19 H 4.067744 4.244780 4.370199 4.971457 2.179703 20 H 3.191420 2.525353 4.971435 4.370213 3.206493 21 O 5.197010 3.055340 5.362862 4.302511 3.403068 22 O 6.214214 5.529566 4.302492 5.362847 1.220388 23 O 5.485324 4.028325 4.419019 4.419017 1.400372 16 17 18 19 20 16 C 0.000000 17 C 1.551658 0.000000 18 C 2.414884 1.513704 0.000000 19 H 1.116764 2.237892 3.206480 0.000000 20 H 2.237891 1.116764 2.179705 2.423857 0.000000 21 O 3.625262 2.505946 1.220388 4.382046 2.912388 22 O 2.505949 3.625268 3.403069 2.912387 4.382060 23 O 2.406780 2.406783 1.400373 3.199868 3.199879 21 22 23 21 O 0.000000 22 O 4.422864 0.000000 23 O 2.223151 2.223152 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): 1.2794869 0.9271104 0.6924684 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 476.6045091784 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) = -0.155225589448 A.U. after 12 cycles Convg = 0.3683D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=3.01D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.72D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=5.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.12D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.09 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 0.000118710 0.000133895 -0.006099570 2 6 0.000119591 -0.000134334 -0.006098209 3 6 -0.009792622 0.001545245 -0.008998653 4 6 0.000054688 -0.000008813 0.001471445 5 6 0.000053168 0.000008000 0.001471123 6 6 -0.009798271 -0.001547930 -0.009002280 7 1 0.000683914 0.000200295 0.000635504 8 1 0.000683866 -0.000200390 0.000635341 9 1 -0.000692163 0.000088425 -0.000746018 10 1 0.000994131 -0.000278599 0.002565525 11 1 0.000993919 0.000278597 0.002565628 12 1 -0.000692459 -0.000088618 -0.000746196 13 1 0.000986191 0.000010250 -0.001866749 14 1 0.000986323 -0.000010100 -0.001867269 15 6 0.004703013 -0.000355637 0.006560612 16 6 0.006284976 -0.000329463 0.013451150 17 6 0.006287239 0.000331551 0.013454019 18 6 0.004703646 0.000356269 0.006562122 19 1 -0.000222949 0.001012941 0.000608256 20 1 -0.000222939 -0.001012597 0.000608488 21 8 -0.002440062 -0.000979638 -0.002955069 22 8 -0.002439493 0.000980253 -0.002955018 23 8 -0.001352418 0.000000397 -0.009254182 ------------------------------------------------------------------- Cartesian Forces: Max 0.013454019 RMS 0.004098534 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 = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24371 # 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 1.027869 0.761409 1.411380 2 6 0 1.027857 -0.761440 1.411369 3 6 0 1.177896 -1.284045 -0.025977 4 6 0 2.389649 -0.671878 -0.669616 5 6 0 2.389668 0.671847 -0.669601 6 6 0 1.177922 1.284027 -0.025959 7 1 0 0.066562 1.148859 1.841726 8 1 0 0.066548 -1.148881 1.841718 9 1 0 1.208649 -2.401720 -0.030152 10 1 0 3.149510 -1.316299 -1.120667 11 1 0 3.149547 1.316257 -1.120635 12 1 0 1.208689 2.401701 -0.030126 13 1 0 1.859804 -1.157358 2.045851 14 1 0 1.859816 1.157306 2.045876 15 6 0 -1.323662 -1.141332 -0.197615 16 6 0 -0.019024 -0.775599 -0.866995 17 6 0 -0.019003 0.775600 -0.866991 18 6 0 -1.323640 1.141354 -0.197623 19 1 0 0.027459 -1.199925 -1.900294 20 1 0 0.027501 1.199928 -1.900288 21 8 0 -1.833194 2.210957 0.093231 22 8 0 -1.833233 -2.210925 0.093248 23 8 0 -2.009705 0.000019 0.231494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522849 0.000000 3 C 2.504473 1.536747 0.000000 4 C 2.870419 2.488574 1.502453 0.000000 5 C 2.488574 2.870414 2.389175 1.343725 0.000000 6 C 1.536747 2.504469 2.568072 2.389171 1.502453 7 H 1.122241 2.181407 3.262269 3.875391 3.454146 8 H 2.181407 1.122241 2.177532 3.454147 3.875391 9 H 3.480816 2.191161 1.118106 2.189984 3.354179 10 H 3.902498 3.349699 2.255360 1.093670 2.175671 11 H 3.349698 3.902491 3.441985 2.175671 1.093669 12 H 2.191162 3.480814 3.685877 3.354177 2.189985 13 H 2.185483 1.118684 2.184838 2.808948 3.316689 14 H 1.118684 2.185483 3.273802 3.316705 2.808955 15 C 3.426221 2.874507 2.511497 3.772513 4.159232 16 C 2.940982 2.507409 1.548691 2.418971 2.817066 17 C 2.507413 2.940975 2.526264 2.817047 2.418972 18 C 2.874517 3.426226 3.488511 4.159220 3.772514 19 H 3.976788 3.487144 2.200828 2.715390 3.255483 20 H 3.487146 3.976776 3.317615 3.255450 2.715381 21 O 3.467620 4.331079 4.614750 5.169630 4.558874 22 O 4.331067 3.467605 3.152811 4.558877 5.169642 23 O 3.346447 3.346448 3.446145 4.540679 4.540684 6 7 8 9 10 6 C 0.000000 7 H 2.177530 0.000000 8 H 3.262270 2.297739 0.000000 9 H 3.685877 4.173116 2.525450 0.000000 10 H 3.441981 4.935316 4.278832 2.476753 0.000000 11 H 2.255362 4.278832 4.935314 4.333543 2.632556 12 H 1.118105 2.525449 4.173118 4.803421 4.333542 13 H 3.273792 2.928484 1.804857 2.506437 3.422782 14 H 2.184842 1.804857 2.928478 4.171399 4.220074 15 C 3.488517 3.366987 2.468121 2.833588 4.570766 16 C 2.526278 3.323857 2.735651 2.202670 3.224331 17 C 1.548697 2.735651 3.323860 3.507533 3.805242 18 C 2.511502 2.468129 3.367004 4.358200 5.186631 19 H 3.317637 4.418260 3.742564 2.517330 3.220025 20 H 2.200830 3.742566 4.418261 4.226628 4.084868 21 O 3.152813 2.791838 4.237303 5.526737 6.224341 22 O 4.614753 4.237279 2.791819 3.050356 5.205926 23 O 3.446147 2.867676 2.867686 4.024253 5.493499 11 12 13 14 15 11 H 0.000000 12 H 2.476758 0.000000 13 H 4.220052 4.171394 0.000000 14 H 3.422786 2.506445 2.314663 0.000000 15 C 5.186647 4.358203 3.894593 4.522335 0.000000 16 C 3.805265 3.507544 3.487177 3.968749 1.511261 17 C 3.224339 2.202674 3.968739 3.487184 2.413468 18 C 4.570771 2.833588 4.522341 3.894604 2.282686 19 H 4.084909 4.226647 4.351018 4.948366 2.174414 20 H 3.220026 2.517334 4.948347 4.351023 3.194719 21 O 5.205927 3.050353 5.366238 4.308286 3.403242 22 O 6.224357 5.526737 4.308269 5.366222 1.219956 23 O 5.493508 4.024249 4.427699 4.427696 1.399096 16 17 18 19 20 16 C 0.000000 17 C 1.551199 0.000000 18 C 2.413461 1.511260 0.000000 19 H 1.117998 2.229927 3.194706 0.000000 20 H 2.229925 1.117998 2.174415 2.399853 0.000000 21 O 3.623916 2.504708 1.219956 4.366954 2.908347 22 O 2.504711 3.623923 3.403243 2.908350 4.366970 23 O 2.402306 2.402309 1.399097 3.183461 3.183471 21 22 23 21 O 0.000000 22 O 4.421881 0.000000 23 O 2.222278 2.222279 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): 1.2850858 0.9297264 0.6924292 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 477.0529173054 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) = -0.157410597631 A.U. after 12 cycles Convg = 0.4097D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.95D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.45D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=6.61D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.17D-08 Max=6.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.72 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 0.001518287 0.000246433 -0.004003181 2 6 0.001518920 -0.000246922 -0.004002233 3 6 -0.002214302 -0.001006670 -0.003926736 4 6 0.000971731 -0.000206280 0.001985287 5 6 0.000970353 0.000205550 0.001984774 6 6 -0.002216404 0.001005423 -0.003927960 7 1 0.000586168 0.000136331 0.000298226 8 1 0.000586116 -0.000136412 0.000298147 9 1 -0.000282147 -0.000084835 -0.000476561 10 1 0.000565987 0.000078278 0.001727832 11 1 0.000565765 -0.000078270 0.001727825 12 1 -0.000282305 0.000084745 -0.000476654 13 1 0.000627983 0.000152618 -0.001060824 14 1 0.000628022 -0.000152545 -0.001061194 15 6 0.002000052 -0.000385384 0.004905644 16 6 0.000437688 0.000514429 0.005568427 17 6 0.000437137 -0.000513832 0.005568903 18 6 0.002000135 0.000386009 0.004906913 19 1 -0.000363498 0.000478331 0.000300396 20 1 -0.000363609 -0.000478134 0.000300463 21 8 -0.002402517 -0.000154744 -0.002070533 22 8 -0.002401920 0.000155551 -0.002070642 23 8 -0.002887641 0.000000330 -0.006496319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496319 RMS 0.002055522 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 = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50547 # 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 1.033686 0.761943 1.403389 2 6 0 1.033675 -0.761975 1.403379 3 6 0 1.175986 -1.286940 -0.033366 4 6 0 2.393136 -0.671954 -0.663851 5 6 0 2.393152 0.671921 -0.663837 6 6 0 1.176009 1.286919 -0.033350 7 1 0 0.080594 1.152198 1.847688 8 1 0 0.080581 -1.152221 1.847680 9 1 0 1.204895 -2.404735 -0.041285 10 1 0 3.169817 -1.316825 -1.084475 11 1 0 3.169849 1.316783 -1.084446 12 1 0 1.204933 2.404714 -0.041261 13 1 0 1.877383 -1.153765 2.025268 14 1 0 1.877396 1.153714 2.025287 15 6 0 -1.321724 -1.142008 -0.187870 16 6 0 -0.019885 -0.774837 -0.857838 17 6 0 -0.019867 0.774838 -0.857834 18 6 0 -1.321703 1.142032 -0.187876 19 1 0 0.016038 -1.192189 -1.895151 20 1 0 0.016075 1.192194 -1.895145 21 8 0 -1.838153 2.211411 0.090256 22 8 0 -1.838190 -2.211377 0.090272 23 8 0 -2.017123 0.000019 0.221547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523917 0.000000 3 C 2.506478 1.536254 0.000000 4 C 2.859658 2.475819 1.502389 0.000000 5 C 2.475818 2.859653 2.390841 1.343875 0.000000 6 C 1.536254 2.506475 2.573859 2.390839 1.502389 7 H 1.121644 2.183994 3.269195 3.870815 3.447659 8 H 2.183993 1.121644 2.180916 3.447659 3.870814 9 H 3.484859 2.194318 1.118197 2.191354 3.356387 10 H 3.882499 3.325715 2.254127 1.093626 2.176064 11 H 3.325712 3.882492 3.443782 2.176065 1.093626 12 H 2.194319 3.484857 3.691775 3.356386 2.191355 13 H 2.183689 1.118968 2.178914 2.780198 3.290963 14 H 1.118968 2.183689 3.269070 3.290974 2.780201 15 C 3.421269 2.867822 2.506677 3.774612 4.161392 16 C 2.929991 2.494646 1.540166 2.422992 2.820194 17 C 2.494647 2.929988 2.522050 2.820181 2.422991 18 C 2.867829 3.421277 3.487438 4.161385 3.774611 19 H 3.966687 3.478645 2.195610 2.727149 3.262164 20 H 3.478645 3.966680 3.310244 3.262139 2.727141 21 O 3.474584 4.337363 4.619391 5.175546 4.565373 22 O 4.337347 3.474569 3.155175 4.565375 5.175553 23 O 3.359272 3.359275 3.452128 4.548171 4.548173 6 7 8 9 10 6 C 0.000000 7 H 2.180915 0.000000 8 H 3.269196 2.304419 0.000000 9 H 3.691775 4.181393 2.530032 0.000000 10 H 3.443779 4.923104 4.262395 2.476431 0.000000 11 H 2.254128 4.262393 4.923101 4.335772 2.633608 12 H 1.118197 2.530032 4.181393 4.809449 4.335772 13 H 3.269063 2.928728 1.805558 2.507550 3.371569 14 H 2.178916 1.805558 2.928725 4.169597 4.176666 15 C 3.487439 3.372443 2.471846 2.828386 4.583492 16 C 2.522059 3.323165 2.733557 2.196227 3.243350 17 C 1.540168 2.733559 3.323169 3.503780 3.821060 18 C 2.506678 2.471854 3.372459 4.357148 5.198424 19 H 3.310259 4.416918 3.743601 2.514054 3.258689 20 H 2.195609 3.743603 4.416920 4.217581 4.110772 21 O 3.155176 2.809287 4.252541 5.530484 6.237644 22 O 4.619389 4.252515 2.809266 3.052059 5.221149 23 O 3.452126 2.893487 2.893497 4.029060 5.508549 11 12 13 14 15 11 H 0.000000 12 H 2.476434 0.000000 13 H 4.176649 4.169593 0.000000 14 H 3.371567 2.507553 2.307480 0.000000 15 C 5.198435 4.357146 3.890039 4.516942 0.000000 16 C 3.821077 3.503786 3.472105 3.953655 1.509455 17 C 3.243354 2.196228 3.953649 3.472108 2.412050 18 C 4.583493 2.828383 4.516950 3.890046 2.284040 19 H 4.110804 4.217593 4.340020 4.933331 2.169547 20 H 3.258687 2.514055 4.933319 4.340021 3.186377 21 O 5.221146 3.052054 5.373444 4.320691 3.404332 22 O 6.237655 5.530479 4.320676 5.373426 1.219693 23 O 5.508553 4.029053 4.444300 4.444296 1.398366 16 17 18 19 20 16 C 0.000000 17 C 1.549675 0.000000 18 C 2.412045 1.509454 0.000000 19 H 1.118701 2.224076 3.186366 0.000000 20 H 2.224075 1.118701 2.169547 2.384383 0.000000 21 O 3.622521 2.503753 1.219693 4.354809 2.901514 22 O 2.503756 3.622525 3.404332 2.901519 4.354823 23 O 2.398839 2.398841 1.398366 3.167888 3.167895 21 22 23 21 O 0.000000 22 O 4.422789 0.000000 23 O 2.222504 2.222504 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): 1.2893458 0.9292171 0.6904134 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 477.1388064224 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) = -0.158541353517 A.U. after 12 cycles Convg = 0.3696D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.54D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.43D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.01D-07 Max=8.66D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.20D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.58 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 0.002299085 0.000189012 -0.001829613 2 6 0.002299375 -0.000189424 -0.001829216 3 6 0.000221628 -0.000852550 -0.001790402 4 6 0.001675444 -0.000195799 0.001681531 5 6 0.001674653 0.000195312 0.001680961 6 6 0.000220959 0.000852114 -0.001790867 7 1 0.000401727 0.000032280 0.000069552 8 1 0.000401711 -0.000032338 0.000069553 9 1 -0.000018943 -0.000059430 -0.000237593 10 1 0.000215937 0.000206781 0.000867040 11 1 0.000215828 -0.000206766 0.000866923 12 1 -0.000018982 0.000059398 -0.000237618 13 1 0.000338343 0.000094887 -0.000417054 14 1 0.000338321 -0.000094884 -0.000417180 15 6 -0.000303685 -0.000213797 0.002403863 16 6 -0.000644379 0.000139931 0.001868257 17 6 -0.000645048 -0.000139796 0.001868118 18 6 -0.000303976 0.000214247 0.002404429 19 1 -0.000292104 0.000117606 0.000140568 20 1 -0.000292222 -0.000117576 0.000140564 21 8 -0.002138126 0.000169973 -0.000971264 22 8 -0.002137673 -0.000169345 -0.000971540 23 8 -0.003507873 0.000000168 -0.003569010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569010 RMS 0.001176021 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 = 0.25993 NET REACTION COORDINATE UP TO THIS POINT = 4.76540 # 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 1.044628 0.762429 1.397860 2 6 0 1.044619 -0.762463 1.397851 3 6 0 1.177853 -1.289028 -0.039046 4 6 0 2.399983 -0.672001 -0.657515 5 6 0 2.399997 0.671967 -0.657504 6 6 0 1.177874 1.289006 -0.039032 7 1 0 0.096637 1.153453 1.851287 8 1 0 0.096624 -1.153479 1.851279 9 1 0 1.205849 -2.406771 -0.050405 10 1 0 3.188252 -1.315833 -1.057135 11 1 0 3.188279 1.315790 -1.057111 12 1 0 1.205885 2.406749 -0.050381 13 1 0 1.895423 -1.151878 2.011644 14 1 0 1.895435 1.151827 2.011659 15 6 0 -1.324720 -1.142335 -0.181274 16 6 0 -0.022418 -0.774529 -0.851277 17 6 0 -0.022402 0.774531 -0.851274 18 6 0 -1.324700 1.142360 -0.181278 19 1 0 0.004620 -1.189146 -1.890415 20 1 0 0.004653 1.189152 -1.890409 21 8 0 -1.845439 2.211903 0.088154 22 8 0 -1.845474 -2.211867 0.088169 23 8 0 -2.029044 0.000020 0.211695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524892 0.000000 3 C 2.508171 1.536130 0.000000 4 C 2.849411 2.463682 1.502275 0.000000 5 C 2.463682 2.849408 2.391992 1.343968 0.000000 6 C 1.536130 2.508170 2.578034 2.391991 1.502275 7 H 1.121242 2.185178 3.272323 3.864166 3.439670 8 H 2.185178 1.121242 2.181916 3.439670 3.864165 9 H 3.488164 2.197087 1.118151 2.191796 3.357556 10 H 3.865397 3.305804 2.253648 1.093427 2.175408 11 H 3.305802 3.865392 3.444321 2.175408 1.093427 12 H 2.197087 3.488163 3.695901 3.357556 2.191796 13 H 2.182923 1.119041 2.176935 2.758491 3.271904 14 H 1.119041 2.182924 3.267735 3.271913 2.758493 15 C 3.425726 2.872578 2.510900 3.784367 4.170372 16 C 2.925653 2.489436 1.537881 2.432300 2.828072 17 C 2.489438 2.925653 2.521627 2.828064 2.432299 18 C 2.872584 3.425737 3.492084 4.170369 3.784366 19 H 3.962702 3.475104 2.194087 2.743218 3.274391 20 H 3.475105 3.962699 3.308371 3.274374 2.743211 21 O 3.488379 4.349090 4.627417 5.186186 4.577240 22 O 4.349071 3.488363 3.163593 4.577242 5.186189 23 O 3.381674 3.381678 3.465357 4.563269 4.563269 6 7 8 9 10 6 C 0.000000 7 H 2.181915 0.000000 8 H 3.272325 2.306932 0.000000 9 H 3.695901 4.185926 2.533282 0.000000 10 H 3.444320 4.910639 4.247751 2.476606 0.000000 11 H 2.253648 4.247750 4.910636 4.336006 2.631623 12 H 1.118151 2.533283 4.185928 4.813520 4.336006 13 H 3.267731 2.928463 1.805933 2.510441 3.334021 14 H 2.176935 1.805933 2.928460 4.170283 4.144662 15 C 3.492081 3.379674 2.480245 2.831908 4.600451 16 C 2.521631 3.321919 2.731590 2.194140 3.262482 17 C 1.537882 2.731591 3.321924 3.502952 3.836704 18 C 2.510899 2.480251 3.379693 4.360864 5.213116 19 H 3.308380 4.415492 3.742994 2.512210 3.293314 20 H 2.194087 3.742997 4.415496 4.214160 4.135770 21 O 3.163595 2.828535 4.266850 5.537301 6.252571 22 O 4.627411 4.266821 2.828513 3.060680 5.239561 23 O 3.465353 2.921847 2.921859 4.040528 5.528253 11 12 13 14 15 11 H 0.000000 12 H 2.476607 0.000000 13 H 4.144650 4.170280 0.000000 14 H 3.334019 2.510441 2.303705 0.000000 15 C 5.213121 4.360859 3.895933 4.521231 0.000000 16 C 3.836714 3.502955 3.466529 3.947837 1.510025 17 C 3.262483 2.194140 3.947835 3.466531 2.412325 18 C 4.600450 2.831903 4.521242 3.895938 2.284695 19 H 4.135793 4.214169 4.336195 4.927628 2.165756 20 H 3.293311 2.512211 4.927621 4.336195 3.181856 21 O 5.239557 3.060675 5.385989 4.337945 3.405091 22 O 6.252576 5.537292 4.337930 5.385968 1.219707 23 O 5.528253 4.040519 4.468571 4.468564 1.398381 16 17 18 19 20 16 C 0.000000 17 C 1.549061 0.000000 18 C 2.412323 1.510024 0.000000 19 H 1.119127 2.221840 3.181848 0.000000 20 H 2.221840 1.119127 2.165756 2.378297 0.000000 21 O 3.622804 2.504401 1.219706 4.347940 2.895440 22 O 2.504403 3.622806 3.405091 2.895445 4.347950 23 O 2.399246 2.399247 1.398381 3.157335 3.157341 21 22 23 21 O 0.000000 22 O 4.423770 0.000000 23 O 2.222926 2.222926 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): 1.2924457 0.9250704 0.6868285 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 476.8793235002 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) = -0.159167316964 A.U. after 11 cycles Convg = 0.9691D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.19D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.11D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.94D-08 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.60 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 0.001982115 0.000075948 -0.000543590 2 6 0.001982243 -0.000076179 -0.000543403 3 6 0.000464213 -0.000159075 -0.000679657 4 6 0.001258169 -0.000088329 0.000741634 5 6 0.001257835 0.000088064 0.000741244 6 6 0.000464010 0.000158910 -0.000679884 7 1 0.000248376 -0.000002233 0.000042383 8 1 0.000248388 0.000002203 0.000042401 9 1 0.000030018 -0.000004893 -0.000097750 10 1 0.000085906 0.000096768 0.000350668 11 1 0.000085891 -0.000096748 0.000350561 12 1 0.000030015 0.000004883 -0.000097759 13 1 0.000217940 0.000018371 -0.000160374 14 1 0.000217921 -0.000018375 -0.000160402 15 6 -0.000800697 -0.000028662 0.000718472 16 6 -0.000390682 0.000032143 0.000993395 17 6 -0.000390941 -0.000032036 0.000993288 18 6 -0.000800881 0.000028889 0.000718573 19 1 -0.000120759 0.000034693 0.000086353 20 1 -0.000120802 -0.000034692 0.000086353 21 8 -0.001688653 -0.000063371 -0.000356372 22 8 -0.001688389 0.000063639 -0.000356651 23 8 -0.002571237 0.000000081 -0.002189484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571237 RMS 0.000729645 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 = 0.26191 NET REACTION COORDINATE UP TO THIS POINT = 5.02731 # 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 1.058869 0.762683 1.396270 2 6 0 1.058860 -0.762718 1.396263 3 6 0 1.181244 -1.289410 -0.041476 4 6 0 2.406484 -0.672012 -0.654438 5 6 0 2.406496 0.671976 -0.654429 6 6 0 1.181264 1.289387 -0.041463 7 1 0 0.114666 1.153699 1.856993 8 1 0 0.114654 -1.153728 1.856986 9 1 0 1.208814 -2.407119 -0.055253 10 1 0 3.200530 -1.315712 -1.042225 11 1 0 3.200554 1.315668 -1.042207 12 1 0 1.208851 2.407096 -0.055229 13 1 0 1.915199 -1.151603 2.002704 14 1 0 1.915210 1.151552 2.002719 15 6 0 -1.329885 -1.142426 -0.178528 16 6 0 -0.024251 -0.774395 -0.844144 17 6 0 -0.024236 0.774397 -0.844142 18 6 0 -1.329866 1.142452 -0.178532 19 1 0 -0.001654 -1.187130 -1.884585 20 1 0 -0.001623 1.187137 -1.884580 21 8 0 -1.854661 2.211184 0.086582 22 8 0 -1.854696 -2.211148 0.086596 23 8 0 -2.042202 0.000020 0.199838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525401 0.000000 3 C 2.508620 1.536058 0.000000 4 C 2.842503 2.455543 1.502703 0.000000 5 C 2.455544 2.842501 2.392487 1.343988 0.000000 6 C 1.536058 2.508620 2.578798 2.392486 1.502703 7 H 1.121017 2.185505 3.272699 3.859137 3.433917 8 H 2.185505 1.121017 2.181784 3.433917 3.859137 9 H 3.489562 2.198508 1.118133 2.191810 3.357719 10 H 3.853920 3.292230 2.253821 1.093269 2.175266 11 H 3.292230 3.853917 3.444634 2.175266 1.093269 12 H 2.198508 3.489562 3.696634 3.357719 2.191810 13 H 2.183015 1.119071 2.176317 2.744408 3.259934 14 H 1.119071 2.183015 3.267374 3.259941 2.744411 15 C 3.437379 2.886217 2.519158 3.795818 4.180799 16 C 2.924930 2.488512 1.537120 2.440276 2.834875 17 C 2.488513 2.924933 2.521261 2.834870 2.440274 18 C 2.886223 3.437392 3.498344 4.180799 3.795817 19 H 3.961122 3.474015 2.192432 2.752769 3.281577 20 H 3.474015 3.961122 3.305978 3.281564 2.752762 21 O 3.507434 4.364397 4.635437 5.198008 4.590829 22 O 4.364375 3.507418 3.175363 4.590830 5.198007 23 O 3.410241 3.410247 3.480153 4.579543 4.579542 6 7 8 9 10 6 C 0.000000 7 H 2.181783 0.000000 8 H 3.272702 2.307427 0.000000 9 H 3.696634 4.187275 2.534725 0.000000 10 H 3.444634 4.901634 4.237250 2.476331 0.000000 11 H 2.253821 4.237251 4.901633 4.335925 2.631380 12 H 1.118133 2.534726 4.187278 4.814214 4.335924 13 H 3.267371 2.928749 1.806433 2.512068 3.309169 14 H 2.176317 1.806433 2.928746 4.171136 4.124454 15 C 3.498339 3.391498 2.496024 2.838951 4.615265 16 C 2.521262 3.321594 2.731171 2.192850 3.275894 17 C 1.537120 2.731170 3.321603 3.502114 3.847975 18 C 2.519158 2.496029 3.391521 4.365724 5.226187 19 H 3.305984 4.415022 3.743527 2.509992 3.313622 20 H 2.192432 3.743529 4.415029 4.210732 4.150615 21 O 3.175366 2.851469 4.281958 5.543800 6.266431 22 O 4.635428 4.281925 2.851448 3.073047 5.256553 23 O 3.480148 2.954524 2.954538 4.053208 5.546180 11 12 13 14 15 11 H 0.000000 12 H 2.476331 0.000000 13 H 4.124444 4.171133 0.000000 14 H 3.309171 2.512067 2.303155 0.000000 15 C 5.226188 4.365717 3.910042 4.533301 0.000000 16 C 3.847981 3.502115 3.465300 3.946570 1.511017 17 C 3.275893 2.192850 3.946570 3.465301 2.412877 18 C 4.615262 2.838946 4.533313 3.910046 2.284878 19 H 4.150630 4.210739 4.334352 4.924930 2.162598 20 H 3.313616 2.509995 4.924925 4.334352 3.178326 21 O 5.256549 3.073044 5.402935 4.359625 3.404757 22 O 6.266432 5.543790 4.359612 5.402913 1.219788 23 O 5.546178 4.053198 4.498620 4.498612 1.398477 16 17 18 19 20 16 C 0.000000 17 C 1.548792 0.000000 18 C 2.412876 1.511017 0.000000 19 H 1.119543 2.220501 3.178320 0.000000 20 H 2.220501 1.119543 2.162597 2.374267 0.000000 21 O 3.623580 2.506204 1.219788 4.343693 2.892733 22 O 2.506205 3.623580 3.404757 2.892737 4.343702 23 O 2.400363 2.400362 1.398477 3.149282 3.149287 21 22 23 21 O 0.000000 22 O 4.422332 0.000000 23 O 2.221991 2.221991 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): 1.2949646 0.9191202 0.6829799 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 476.4910185343 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) = -0.159528811396 A.U. after 11 cycles Convg = 0.8346D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=7.63D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.30D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.67 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 0.001340550 0.000026218 0.000059654 2 6 0.001340596 -0.000026277 0.000059734 3 6 0.000338176 -0.000001079 -0.000010873 4 6 0.000470123 -0.000025091 0.000034181 5 6 0.000470025 0.000024962 0.000034024 6 6 0.000338148 0.000001031 -0.000010978 7 1 0.000161604 -0.000004587 0.000053809 8 1 0.000161613 0.000004580 0.000053818 9 1 0.000026230 0.000004101 -0.000014545 10 1 0.000018921 0.000026121 0.000072067 11 1 0.000018926 -0.000026111 0.000072020 12 1 0.000026235 -0.000004103 -0.000014552 13 1 0.000132274 0.000006064 -0.000063607 14 1 0.000132270 -0.000006059 -0.000063616 15 6 -0.000522630 0.000009064 0.000142570 16 6 -0.000106724 0.000005565 0.000701256 17 6 -0.000106790 -0.000005503 0.000701212 18 6 -0.000522685 -0.000009001 0.000142627 19 1 -0.000025154 0.000015369 0.000055182 20 1 -0.000025167 -0.000015367 0.000055181 21 8 -0.001126469 -0.000168180 -0.000210875 22 8 -0.001126367 0.000168256 -0.000211031 23 8 -0.001413704 0.000000028 -0.001637258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637258 RMS 0.000439968 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 = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 5.28905 # 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 1.074134 0.762752 1.398663 2 6 0 1.074125 -0.762787 1.398656 3 6 0 1.184983 -1.289400 -0.039804 4 6 0 2.409278 -0.672021 -0.656072 5 6 0 2.409289 0.671984 -0.656065 6 6 0 1.185004 1.289377 -0.039792 7 1 0 0.133455 1.153706 1.866277 8 1 0 0.133444 -1.153734 1.866271 9 1 0 1.212458 -2.407098 -0.054493 10 1 0 3.203668 -1.315878 -1.042646 11 1 0 3.203690 1.315832 -1.042632 12 1 0 1.212496 2.407075 -0.054471 13 1 0 1.935544 -1.151635 1.997944 14 1 0 1.935554 1.151585 1.997957 15 6 0 -1.334647 -1.142604 -0.177932 16 6 0 -0.024594 -0.774464 -0.835606 17 6 0 -0.024579 0.774468 -0.835604 18 6 0 -1.334628 1.142631 -0.177936 19 1 0 -0.002664 -1.185253 -1.877314 20 1 0 -0.002635 1.185260 -1.877310 21 8 0 -1.863913 2.209923 0.084339 22 8 0 -1.863948 -2.209886 0.084352 23 8 0 -2.054404 0.000020 0.185447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525539 0.000000 3 C 2.508546 1.535832 0.000000 4 C 2.839563 2.452097 1.503277 0.000000 5 C 2.452098 2.839562 2.392850 1.344005 0.000000 6 C 1.535832 2.508546 2.578777 2.392850 1.503277 7 H 1.120886 2.185515 3.272250 3.856799 3.431281 8 H 2.185515 1.120886 2.181115 3.431280 3.856799 9 H 3.489806 2.198758 1.118132 2.191979 3.357834 10 H 3.849105 3.286460 2.254214 1.093182 2.175334 11 H 3.286461 3.849103 3.445008 2.175334 1.093182 12 H 2.198758 3.489806 3.696607 3.357833 2.191979 13 H 2.183127 1.119103 2.175945 2.738294 3.254810 14 H 1.119103 2.183127 3.267145 3.254816 2.738298 15 C 3.452283 2.903804 2.527680 3.803556 4.187888 16 C 2.926123 2.489829 1.536729 2.442633 2.836941 17 C 2.489830 2.926127 2.521088 2.836938 2.442632 18 C 2.903809 3.452297 3.504611 4.187889 3.803556 19 H 3.960586 3.474181 2.190387 2.751782 3.279985 20 H 3.474182 3.960587 3.303151 3.279975 2.751775 21 O 3.529004 4.381381 4.642892 5.207108 4.601490 22 O 4.381360 3.528989 3.187270 4.601490 5.207105 23 O 3.441134 3.441141 3.493848 4.591759 4.591758 6 7 8 9 10 6 C 0.000000 7 H 2.181115 0.000000 8 H 3.272254 2.307440 0.000000 9 H 3.696607 4.187234 2.534665 0.000000 10 H 3.445007 4.897641 4.232537 2.476314 0.000000 11 H 2.254215 4.232538 4.897641 4.336086 2.631710 12 H 1.118132 2.534666 4.187238 4.814173 4.336086 13 H 3.267142 2.929071 1.806905 2.512277 3.298531 14 H 2.175945 1.806906 2.929069 4.171289 4.116037 15 C 3.504605 3.406928 2.516780 2.846388 4.623209 16 C 2.521088 3.323100 2.732940 2.192243 3.279888 17 C 1.536729 2.732939 3.323110 3.501822 3.851492 18 C 2.527680 2.516783 3.406951 4.370751 5.233367 19 H 3.303155 4.416303 3.746191 2.508407 3.315765 20 H 2.190387 3.746192 4.416311 4.207630 4.151232 21 O 3.187273 2.877564 4.298710 5.549794 6.275488 22 O 4.642882 4.298677 2.877545 3.085845 5.267837 23 O 3.493843 2.990469 2.990484 4.064994 5.557619 11 12 13 14 15 11 H 0.000000 12 H 2.476314 0.000000 13 H 4.116028 4.171285 0.000000 14 H 3.298534 2.512276 2.303220 0.000000 15 C 5.233366 4.370744 3.927934 4.548848 0.000000 16 C 3.851495 3.501822 3.466036 3.947269 1.511391 17 C 3.279887 2.192243 3.947270 3.466036 2.413292 18 C 4.623206 2.846384 4.548861 3.927937 2.285236 19 H 4.151245 4.207635 4.333059 4.922929 2.159606 20 H 3.315759 2.508409 4.922926 4.333060 3.175074 21 O 5.267834 3.085843 5.421976 4.383830 3.404166 22 O 6.275487 5.549784 4.383818 5.421954 1.219853 23 O 5.557617 4.064986 4.531130 4.531122 1.398458 16 17 18 19 20 16 C 0.000000 17 C 1.548932 0.000000 18 C 2.413292 1.511391 0.000000 19 H 1.119993 2.219492 3.175069 0.000000 20 H 2.219492 1.119993 2.159606 2.370513 0.000000 21 O 3.624357 2.507983 1.219853 4.340455 2.891775 22 O 2.507984 3.624357 3.404166 2.891778 4.340463 23 O 2.400522 2.400522 1.398458 3.141575 3.141579 21 22 23 21 O 0.000000 22 O 4.419809 0.000000 23 O 2.220401 2.220401 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): 1.2962519 0.9133337 0.6797397 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 476.1027586403 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) = -0.159741770901 A.U. after 11 cycles Convg = 0.9604D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.12D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.98D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.61D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.75 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 0.000807246 0.000011301 0.000197730 2 6 0.000807235 -0.000011278 0.000197758 3 6 0.000196996 0.000006160 0.000189262 4 6 0.000046479 -0.000000704 -0.000179542 5 6 0.000046478 0.000000655 -0.000179577 6 6 0.000197008 -0.000006164 0.000189213 7 1 0.000104950 -0.000004811 0.000047429 8 1 0.000104952 0.000004815 0.000047433 9 1 0.000016009 0.000001805 0.000013784 10 1 -0.000003217 -0.000000780 -0.000028221 11 1 -0.000003218 0.000000776 -0.000028230 12 1 0.000016014 -0.000001806 0.000013779 13 1 0.000070003 0.000005252 -0.000027883 14 1 0.000070004 -0.000005248 -0.000027886 15 6 -0.000295562 0.000017928 0.000021803 16 6 -0.000011065 0.000002401 0.000493757 17 6 -0.000011076 -0.000002385 0.000493756 18 6 -0.000295573 -0.000017918 0.000021827 19 1 0.000001997 0.000007804 0.000036711 20 1 0.000001992 -0.000007803 0.000036711 21 8 -0.000585223 -0.000096263 -0.000207512 22 8 -0.000585212 0.000096263 -0.000207612 23 8 -0.000697217 0.000000001 -0.001114490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114490 RMS 0.000264444 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 = 0.26276 NET REACTION COORDINATE UP TO THIS POINT = 5.55181 # 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 1.089173 0.762731 1.403169 2 6 0 1.089164 -0.762765 1.403164 3 6 0 1.188395 -1.289419 -0.035784 4 6 0 2.409142 -0.672035 -0.660372 5 6 0 2.409153 0.671998 -0.660365 6 6 0 1.188416 1.289396 -0.035773 7 1 0 0.152030 1.153635 1.877666 8 1 0 0.152018 -1.153661 1.877661 9 1 0 1.215874 -2.407121 -0.050490 10 1 0 3.200931 -1.316028 -1.052001 11 1 0 3.200953 1.315981 -1.051987 12 1 0 1.215913 2.407098 -0.050470 13 1 0 1.955443 -1.151670 1.995439 14 1 0 1.955454 1.151621 1.995452 15 6 0 -1.338847 -1.142805 -0.178040 16 6 0 -0.024282 -0.774570 -0.826306 17 6 0 -0.024267 0.774574 -0.826303 18 6 0 -1.338828 1.142832 -0.178043 19 1 0 -0.001261 -1.183440 -1.869245 20 1 0 -0.001232 1.183446 -1.869241 21 8 0 -1.871730 2.209163 0.080922 22 8 0 -1.871764 -2.209126 0.080933 23 8 0 -2.065529 0.000020 0.170685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525496 0.000000 3 C 2.508337 1.535507 0.000000 4 C 2.838851 2.451276 1.503827 0.000000 5 C 2.451276 2.838850 2.393221 1.344033 0.000000 6 C 1.535507 2.508337 2.578815 2.393221 1.503827 7 H 1.120799 2.185397 3.271674 3.856068 3.430479 8 H 2.185397 1.120799 2.180316 3.430478 3.856069 9 H 3.489577 2.198425 1.118137 2.192343 3.358100 10 H 3.848197 3.285345 2.254707 1.093174 2.175440 11 H 3.285346 3.848195 3.445457 2.175440 1.093174 12 H 2.198425 3.489577 3.696649 3.358100 2.192343 13 H 2.183149 1.119141 2.175593 2.736645 3.253447 14 H 1.119141 2.183149 3.266952 3.253453 2.736649 15 C 3.467934 2.922305 2.535484 3.808108 4.192094 16 C 2.928078 2.492074 1.536418 2.441229 2.835789 17 C 2.492075 2.928082 2.521019 2.835787 2.441227 18 C 2.922310 3.467947 3.510404 4.192095 3.808108 19 H 3.960470 3.474860 2.188171 2.744622 3.273245 20 H 3.474860 3.960471 3.300279 3.273237 2.744616 21 O 3.550697 4.398587 4.649522 5.213126 4.608508 22 O 4.398567 3.550683 3.197508 4.608507 5.213123 23 O 3.471727 3.471733 3.506180 4.600542 4.600541 6 7 8 9 10 6 C 0.000000 7 H 2.180316 0.000000 8 H 3.271678 2.307296 0.000000 9 H 3.696649 4.186709 2.533914 0.000000 10 H 3.445457 4.896731 4.231448 2.476683 0.000000 11 H 2.254707 4.231449 4.896731 4.336477 2.632009 12 H 1.118137 2.533915 4.186713 4.814220 4.336477 13 H 3.266949 2.929266 1.807268 2.511762 3.296232 14 H 2.175593 1.807268 2.929263 4.171032 4.114301 15 C 3.510398 3.423781 2.539429 2.853307 4.626380 16 C 2.521018 3.325737 2.736097 2.192054 3.278126 17 C 1.536418 2.736096 3.325746 3.501859 3.850124 18 C 2.535485 2.539432 3.423802 4.375493 5.236335 19 H 3.300282 4.418683 3.750158 2.507326 3.307491 20 H 2.188171 3.750159 4.418691 4.204923 4.143562 21 O 3.197511 2.904829 4.316528 5.555236 6.280316 22 O 4.649514 4.316498 2.904812 3.096770 5.273841 23 O 3.506176 3.026909 3.026922 4.075641 5.564399 11 12 13 14 15 11 H 0.000000 12 H 2.476683 0.000000 13 H 4.114293 4.171029 0.000000 14 H 3.296235 2.511760 2.303291 0.000000 15 C 5.236334 4.375486 3.946699 4.565181 0.000000 16 C 3.850127 3.501859 3.467530 3.948656 1.511267 17 C 3.278125 2.192054 3.948658 3.467530 2.413443 18 C 4.626378 2.853304 4.565192 3.946701 2.285637 19 H 4.143572 4.204928 4.331914 4.921090 2.156609 20 H 3.307486 2.507328 4.921087 4.331915 3.171879 21 O 5.273838 3.096769 5.441307 4.408079 3.403926 22 O 6.280315 5.555227 4.408068 5.441287 1.219881 23 O 5.564397 4.075634 4.563368 4.563361 1.398472 16 17 18 19 20 16 C 0.000000 17 C 1.549144 0.000000 18 C 2.413443 1.511267 0.000000 19 H 1.120458 2.218574 3.171875 0.000000 20 H 2.218574 1.120458 2.156609 2.366886 0.000000 21 O 3.624747 2.508829 1.219881 4.337229 2.890327 22 O 2.508829 3.624747 3.403926 2.890330 4.337236 23 O 2.400139 2.400139 1.398472 3.134181 3.134185 21 22 23 21 O 0.000000 22 O 4.418289 0.000000 23 O 2.219443 2.219443 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): 1.2964345 0.9083323 0.6770962 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 475.7477788460 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) = -0.159864286402 A.U. after 11 cycles Convg = 0.9077D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.60D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.79D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.45D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.81 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 0.000403367 0.000009154 0.000121276 2 6 0.000403349 -0.000009119 0.000121293 3 6 0.000102657 0.000011383 0.000132219 4 6 -0.000034725 -0.000007281 -0.000118433 5 6 -0.000034725 0.000007261 -0.000118459 6 6 0.000102670 -0.000011380 0.000132190 7 1 0.000063910 -0.000004626 0.000027545 8 1 0.000063910 0.000004629 0.000027550 9 1 0.000007700 0.000001979 0.000011027 10 1 -0.000018483 0.000004259 -0.000019683 11 1 -0.000018485 -0.000004263 -0.000019687 12 1 0.000007703 -0.000001978 0.000011025 13 1 0.000025695 0.000005235 -0.000018517 14 1 0.000025694 -0.000005231 -0.000018520 15 6 -0.000165424 0.000026679 0.000007466 16 6 -0.000014250 0.000006215 0.000269769 17 6 -0.000014255 -0.000006214 0.000269763 18 6 -0.000165416 -0.000026687 0.000007488 19 1 0.000001899 0.000003584 0.000020450 20 1 0.000001897 -0.000003584 0.000020449 21 8 -0.000244623 -0.000036195 -0.000147526 22 8 -0.000244634 0.000036181 -0.000147606 23 8 -0.000255431 -0.000000002 -0.000571078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571078 RMS 0.000132747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 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 = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.81673 # 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 1.104378 0.762691 1.408258 2 6 0 1.104367 -0.762722 1.408253 3 6 0 1.191572 -1.289452 -0.031091 4 6 0 2.408010 -0.672053 -0.665271 5 6 0 2.408021 0.672014 -0.665266 6 6 0 1.191593 1.289429 -0.031083 7 1 0 0.171086 1.153574 1.890104 8 1 0 0.171072 -1.153595 1.890099 9 1 0 1.219027 -2.407161 -0.045614 10 1 0 3.196390 -1.316172 -1.063469 11 1 0 3.196413 1.316123 -1.063459 12 1 0 1.219068 2.407138 -0.045598 13 1 0 1.975682 -1.151658 1.993178 14 1 0 1.975697 1.151612 1.993188 15 6 0 -1.342935 -1.142982 -0.178149 16 6 0 -0.023955 -0.774647 -0.816689 17 6 0 -0.023941 0.774650 -0.816687 18 6 0 -1.342916 1.143008 -0.178151 19 1 0 0.000541 -1.181642 -1.860838 20 1 0 0.000567 1.181648 -1.860834 21 8 0 -1.879295 2.208766 0.076031 22 8 0 -1.879331 -2.208731 0.076037 23 8 0 -2.075641 0.000019 0.157371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525413 0.000000 3 C 2.508110 1.535174 0.000000 4 C 2.838568 2.450960 1.504356 0.000000 5 C 2.450961 2.838567 2.393590 1.344067 0.000000 6 C 1.535174 2.508111 2.578881 2.393590 1.504356 7 H 1.120713 2.185265 3.271201 3.855733 3.430115 8 H 2.185265 1.120713 2.179644 3.430115 3.855734 9 H 3.489248 2.197967 1.118141 2.192773 3.358421 10 H 3.848067 3.285160 2.255175 1.093159 2.175540 11 H 3.285161 3.848066 3.445895 2.175540 1.093159 12 H 2.197967 3.489248 3.696720 3.358421 2.192773 13 H 2.183126 1.119196 2.175197 2.735741 3.252695 14 H 1.119196 2.183126 3.266703 3.252699 2.735744 15 C 3.483908 2.941183 2.542991 3.811646 4.195374 16 C 2.930347 2.494719 1.536130 2.438833 2.833773 17 C 2.494719 2.930349 2.520942 2.833771 2.438832 18 C 2.941187 3.483917 3.515980 4.195375 3.811646 19 H 3.960539 3.475756 2.185898 2.735867 3.265179 20 H 3.475756 3.960540 3.297390 3.265173 2.735863 21 O 3.573271 4.416650 4.656095 5.218201 4.614348 22 O 4.416636 3.573261 3.207334 4.614347 5.218199 23 O 3.501272 3.501276 3.517518 4.607769 4.607769 6 7 8 9 10 6 C 0.000000 7 H 2.179644 0.000000 8 H 3.271203 2.307169 0.000000 9 H 3.696720 4.186170 2.533106 0.000000 10 H 3.445894 4.896499 4.231141 2.477146 0.000000 11 H 2.255175 4.231142 4.896499 4.336923 2.632294 12 H 1.118141 2.533107 4.186173 4.814299 4.336923 13 H 3.266701 2.929384 1.807553 2.511073 3.295495 14 H 2.175197 1.807553 2.929382 4.170627 4.113782 15 C 3.515976 3.441526 2.563197 2.859959 4.628095 16 C 2.520942 3.329085 2.740135 2.191954 3.274870 17 C 1.536130 2.740134 3.329091 3.501920 3.847463 18 C 2.542991 2.563199 3.441541 4.380048 5.238001 19 H 3.297393 4.421751 3.754916 2.506320 3.296566 20 H 2.185898 3.754916 4.421757 4.202287 4.133785 21 O 3.207337 2.933999 4.335933 5.560682 6.283807 22 O 4.656090 4.335913 2.933987 3.107088 5.278075 23 O 3.517515 3.062815 3.062824 4.085408 5.569302 11 12 13 14 15 11 H 0.000000 12 H 2.477146 0.000000 13 H 4.113777 4.170625 0.000000 14 H 3.295498 2.511072 2.303271 0.000000 15 C 5.238001 4.380044 3.965849 4.581832 0.000000 16 C 3.847465 3.501920 3.469300 3.950252 1.510997 17 C 3.274870 2.191954 3.950253 3.469301 2.413460 18 C 4.628093 2.859957 4.581840 3.965851 2.285991 19 H 4.133792 4.202290 4.330765 4.919230 2.153569 20 H 3.296562 2.506322 4.919229 4.330765 3.168648 21 O 5.278074 3.107088 5.461571 4.433286 3.403896 22 O 6.283806 5.560675 4.433278 5.461557 1.219898 23 O 5.569300 4.085403 4.594537 4.594532 1.398529 16 17 18 19 20 16 C 0.000000 17 C 1.549297 0.000000 18 C 2.413460 1.510996 0.000000 19 H 1.120933 2.217640 3.168645 0.000000 20 H 2.217641 1.120933 2.153569 2.363290 0.000000 21 O 3.624912 2.509177 1.219898 4.333602 2.887957 22 O 2.509178 3.624912 3.403896 2.887960 4.333607 23 O 2.399648 2.399648 1.398529 3.127302 3.127305 21 22 23 21 O 0.000000 22 O 4.417497 0.000000 23 O 2.218948 2.218948 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): 1.2962219 0.9036205 0.6746224 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 475.4040827287 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) = -0.159909020316 A.U. after 11 cycles Convg = 0.8861D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.69D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.49D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.29D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 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 0.000037257 0.000011175 -0.000001394 2 6 0.000037244 -0.000011142 -0.000001382 3 6 0.000026094 0.000014792 0.000021943 4 6 -0.000016213 -0.000010963 0.000001791 5 6 -0.000016211 0.000010951 0.000001774 6 6 0.000026095 -0.000014787 0.000021927 7 1 0.000028099 -0.000005051 0.000001805 8 1 0.000028094 0.000005054 0.000001810 9 1 0.000001054 0.000002443 0.000001467 10 1 -0.000016338 0.000008001 0.000006301 11 1 -0.000016343 -0.000008006 0.000006303 12 1 0.000001054 -0.000002442 0.000001464 13 1 -0.000016790 0.000005852 -0.000015669 14 1 -0.000016798 -0.000005855 -0.000015679 15 6 -0.000060074 0.000016624 0.000008127 16 6 -0.000023802 0.000006465 0.000038154 17 6 -0.000023796 -0.000006470 0.000038150 18 6 -0.000060063 -0.000016654 0.000008137 19 1 -0.000001988 -0.000000061 0.000003551 20 1 -0.000001988 0.000000061 0.000003550 21 8 -0.000002310 -0.000026004 -0.000027155 22 8 -0.000002306 0.000026012 -0.000027219 23 8 0.000090029 0.000000005 -0.000077757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090029 RMS 0.000023816 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 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096733 0.762711 1.405669 2 6 0 1.096724 -0.762744 1.405664 3 6 0 1.189962 -1.289432 -0.033467 4 6 0 2.408582 -0.672044 -0.662774 5 6 0 2.408594 0.672006 -0.662768 6 6 0 1.189983 1.289409 -0.033457 7 1 0 0.161562 1.153617 1.883885 8 1 0 0.161550 -1.153643 1.883880 9 1 0 1.217426 -2.407138 -0.048088 10 1 0 3.198695 -1.316101 -1.057610 11 1 0 3.198717 1.316054 -1.057598 12 1 0 1.217466 2.407115 -0.048069 13 1 0 1.965522 -1.151654 1.994243 14 1 0 1.965534 1.151606 1.994255 15 6 0 -1.340910 -1.142890 -0.178151 16 6 0 -0.024134 -0.774608 -0.821540 17 6 0 -0.024120 0.774612 -0.821537 18 6 0 -1.340891 1.142917 -0.178154 19 1 0 -0.000372 -1.182543 -1.865081 20 1 0 -0.000344 1.182549 -1.865077 21 8 0 -1.875384 2.208943 0.078782 22 8 0 -1.875418 -2.208907 0.078792 23 8 0 -2.070700 0.000020 0.163606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525455 0.000000 3 C 2.508206 1.535314 0.000000 4 C 2.838649 2.451048 1.504072 0.000000 5 C 2.451048 2.838648 2.393391 1.344050 0.000000 6 C 1.535314 2.508206 2.578841 2.393391 1.504072 7 H 1.120733 2.185329 3.271442 3.855854 3.430239 8 H 2.185329 1.120733 2.179974 3.430239 3.855854 9 H 3.489401 2.198180 1.118139 2.192543 3.358249 10 H 3.848045 3.285149 2.254903 1.093153 2.175484 11 H 3.285150 3.848043 3.445649 2.175484 1.093153 12 H 2.198180 3.489401 3.696678 3.358249 2.192543 13 H 2.183119 1.119146 2.175336 2.736069 3.252962 14 H 1.119146 2.183119 3.266777 3.252967 2.736072 15 C 3.475904 2.931730 2.539237 3.809888 4.193743 16 C 2.929190 2.493371 1.536272 2.440048 2.834796 17 C 2.493371 2.929194 2.520977 2.834794 2.440047 18 C 2.931734 3.475915 3.513186 4.193744 3.809888 19 H 3.960488 3.475288 2.187037 2.740295 3.269255 20 H 3.475288 3.960489 3.298836 3.269247 2.740290 21 O 3.561698 4.407376 4.652695 5.215588 4.611349 22 O 4.407358 3.561686 3.202280 4.611348 5.215585 23 O 3.486697 3.486702 3.511901 4.604188 4.604187 6 7 8 9 10 6 C 0.000000 7 H 2.179974 0.000000 8 H 3.271446 2.307260 0.000000 9 H 3.696678 4.186448 2.533500 0.000000 10 H 3.445649 4.896537 4.231194 2.476877 0.000000 11 H 2.254903 4.231196 4.896537 4.336678 2.632155 12 H 1.118139 2.533502 4.186451 4.814252 4.336678 13 H 3.266775 2.929287 1.807346 2.511375 3.295690 14 H 2.175336 1.807346 2.929285 4.170790 4.113897 15 C 3.513180 3.432690 2.551367 2.856628 4.627252 16 C 2.520977 3.327440 2.738145 2.191997 3.276518 17 C 1.536272 2.738144 3.327449 3.501884 3.848811 18 C 2.539237 2.551369 3.432710 4.377761 5.237180 19 H 3.298839 4.420250 3.752568 2.506817 3.302102 20 H 2.187037 3.752568 4.420258 4.203602 4.138733 21 O 3.202283 2.919119 4.326021 5.557857 6.282006 22 O 4.652688 4.325993 2.919103 3.101787 5.275902 23 O 3.511897 3.045183 3.045196 4.080564 5.566873 11 12 13 14 15 11 H 0.000000 12 H 2.476877 0.000000 13 H 4.113890 4.170787 0.000000 14 H 3.295693 2.511373 2.303260 0.000000 15 C 5.237179 4.377755 3.956244 4.573470 0.000000 16 C 3.848813 3.501884 3.468361 3.949403 1.511118 17 C 3.276517 2.191997 3.949404 3.468362 2.413441 18 C 4.627250 2.856626 4.573481 3.956246 2.285806 19 H 4.138742 4.203606 4.331291 4.920113 2.155075 20 H 3.302097 2.506819 4.920111 4.331291 3.170253 21 O 5.275899 3.101787 5.451161 4.420367 3.403889 22 O 6.282005 5.557848 4.420357 5.451143 1.219882 23 O 5.566871 4.080557 4.579157 4.579150 1.398440 16 17 18 19 20 16 C 0.000000 17 C 1.549220 0.000000 18 C 2.413441 1.511118 0.000000 19 H 1.120694 2.218108 3.170249 0.000000 20 H 2.218108 1.120694 2.155075 2.365092 0.000000 21 O 3.624815 2.508996 1.219882 4.335487 2.889264 22 O 2.508996 3.624815 3.403889 2.889267 4.335494 23 O 2.399791 2.399790 1.398440 3.130541 3.130544 21 22 23 21 O 0.000000 22 O 4.417850 0.000000 23 O 2.219163 2.219163 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): 1.2963552 0.9059992 0.6758720 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 475.5790238872 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) = -0.159896139102 A.U. after 11 cycles Convg = 0.3833D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218733 0.000002227 0.000069945 2 6 0.000218715 -0.000002190 0.000069959 3 6 0.000050282 0.000003270 0.000070401 4 6 -0.000020082 -0.000002977 -0.000067458 5 6 -0.000020090 0.000002962 -0.000067496 6 6 0.000050290 -0.000003263 0.000070370 7 1 0.000029030 -0.000001328 0.000014772 8 1 0.000029023 0.000001336 0.000014772 9 1 0.000003915 0.000000566 0.000006041 10 1 -0.000009415 0.000001832 -0.000011772 11 1 -0.000009417 -0.000001836 -0.000011778 12 1 0.000003917 -0.000000566 0.000006035 13 1 0.000019190 0.000001474 -0.000006488 14 1 0.000019193 -0.000001475 -0.000006495 15 6 -0.000071697 0.000001638 -0.000000235 16 6 -0.000001429 0.000000567 0.000142135 17 6 -0.000001431 -0.000000570 0.000142135 18 6 -0.000071686 -0.000001652 -0.000000226 19 1 0.000001623 0.000002073 0.000010622 20 1 0.000001616 -0.000002074 0.000010621 21 8 -0.000136261 -0.000013700 -0.000091274 22 8 -0.000136270 0.000013687 -0.000091360 23 8 -0.000167748 0.000000000 -0.000273225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273225 RMS 0.000070385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000159 Magnitude of corrector gradient = 0.0005834791 Magnitude of analytic gradient = 0.0005846577 Magnitude of difference = 0.0000450503 Angle between gradients (degrees)= 4.4189 Pt 23 Step number 2 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 = 0.13255 NET REACTION COORDINATE UP TO THIS POINT = 5.94928 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111899 0.762672 1.410724 2 6 0 1.111888 -0.762702 1.410719 3 6 0 1.193133 -1.289465 -0.028812 4 6 0 2.407488 -0.672061 -0.667625 5 6 0 2.407500 0.672022 -0.667621 6 6 0 1.193155 1.289443 -0.028805 7 1 0 0.180551 1.153558 1.896241 8 1 0 0.180535 -1.153577 1.896236 9 1 0 1.220570 -2.407178 -0.043258 10 1 0 3.194236 -1.316245 -1.068933 11 1 0 3.194259 1.316195 -1.068925 12 1 0 1.220611 2.407155 -0.043243 13 1 0 1.985706 -1.151648 1.991977 14 1 0 1.985721 1.151602 1.991985 15 6 0 -1.345018 -1.143075 -0.178335 16 6 0 -0.023806 -0.774689 -0.811970 17 6 0 -0.023792 0.774692 -0.811967 18 6 0 -1.344999 1.143101 -0.178335 19 1 0 0.001439 -1.180740 -1.856725 20 1 0 0.001464 1.180746 -1.856722 21 8 0 -1.882815 2.208523 0.074270 22 8 0 -1.882850 -2.208487 0.074275 23 8 0 -2.081102 0.000019 0.149732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525373 0.000000 3 C 2.508013 1.535035 0.000000 4 C 2.838405 2.450778 1.504635 0.000000 5 C 2.450778 2.838404 2.393783 1.344083 0.000000 6 C 1.535035 2.508013 2.578908 2.393783 1.504636 7 H 1.120682 2.185216 3.271011 3.855586 3.429951 8 H 2.185216 1.120682 2.179365 3.429950 3.855586 9 H 3.489100 2.197764 1.118143 2.192998 3.358587 10 H 3.847950 3.285005 2.255434 1.093157 2.175594 11 H 3.285006 3.847949 3.446129 2.175594 1.093157 12 H 2.197764 3.489100 3.696751 3.358587 2.192998 13 H 2.183120 1.119239 2.175030 2.735213 3.252252 14 H 1.119239 2.183120 3.266593 3.252255 2.735215 15 C 3.491908 2.950621 2.546762 3.813471 4.197066 16 C 2.931497 2.496055 1.535992 2.437737 2.832854 17 C 2.496056 2.931499 2.520910 2.832853 2.437736 18 C 2.950624 3.491915 3.518785 4.197067 3.813471 19 H 3.960580 3.476212 2.184771 2.731627 3.261261 20 H 3.476212 3.960581 3.295948 3.261257 2.731624 21 O 3.583979 4.425213 4.659185 5.220620 4.617146 22 O 4.425201 3.583970 3.211994 4.617145 5.220618 23 O 3.516674 3.516677 3.523530 4.611638 4.611637 6 7 8 9 10 6 C 0.000000 7 H 2.179365 0.000000 8 H 3.271013 2.307135 0.000000 9 H 3.696751 4.185945 2.532750 0.000000 10 H 3.446129 4.896374 4.230967 2.477398 0.000000 11 H 2.255434 4.230968 4.896374 4.337159 2.632440 12 H 1.118143 2.532751 4.185947 4.814334 4.337159 13 H 3.266592 2.929457 1.807708 2.510771 3.294967 14 H 2.175030 1.807708 2.929456 4.170442 4.113392 15 C 3.518782 3.450470 2.575125 2.863293 4.629037 16 C 2.520909 3.330811 2.742205 2.191897 3.273394 17 C 1.535992 2.742205 3.330817 3.501950 3.846265 18 C 2.546763 2.575127 3.450483 4.382336 5.238912 19 H 3.295950 4.423323 3.757331 2.505812 3.291342 20 H 2.184771 3.757331 4.423327 4.200961 4.129088 21 O 3.211996 2.947881 4.345191 5.563228 6.285487 22 O 4.659179 4.345173 2.947870 3.111995 5.280135 23 O 3.523527 3.081561 3.081568 4.090585 5.571973 11 12 13 14 15 11 H 0.000000 12 H 2.477398 0.000000 13 H 4.113389 4.170440 0.000000 14 H 3.294969 2.510770 2.303250 0.000000 15 C 5.238911 4.382332 3.975430 4.590169 0.000000 16 C 3.846266 3.501950 3.470210 3.951071 1.510894 17 C 3.273393 2.191897 3.951072 3.470210 2.413495 18 C 4.629036 2.863292 4.590176 3.975432 2.286176 19 H 4.129094 4.200964 4.330204 4.918310 2.152060 20 H 3.291338 2.505814 4.918309 4.330205 3.167040 21 O 5.280134 3.111996 5.471178 4.445254 3.403857 22 O 6.285485 5.563222 4.445246 5.471166 1.219909 23 O 5.571972 4.090581 4.610762 4.610758 1.398611 16 17 18 19 20 16 C 0.000000 17 C 1.549382 0.000000 18 C 2.413495 1.510894 0.000000 19 H 1.121173 2.217177 3.167037 0.000000 20 H 2.217177 1.121173 2.152060 2.361487 0.000000 21 O 3.625036 2.509432 1.219909 4.332004 2.887137 22 O 2.509433 3.625036 3.403857 2.887139 4.332008 23 O 2.399481 2.399481 1.398611 3.123626 3.123629 21 22 23 21 O 0.000000 22 O 4.417010 0.000000 23 O 2.218670 2.218670 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): 1.2961503 0.9012740 0.6733890 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 475.2319982301 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) = -0.159903101048 A.U. after 11 cycles Convg = 0.9279D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.04D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.13D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=3.72D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.07D-07 Max=6.54D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.15D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 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 -0.000140661 0.000016958 -0.000062432 2 6 -0.000140690 -0.000016901 -0.000062417 3 6 -0.000005983 0.000022279 -0.000020607 4 6 -0.000020998 -0.000015802 0.000060974 5 6 -0.000020968 0.000015799 0.000061011 6 6 -0.000005985 -0.000022269 -0.000020620 7 1 0.000021139 -0.000007305 -0.000010200 8 1 0.000021135 0.000007304 -0.000010190 9 1 -0.000002050 0.000003661 -0.000002172 10 1 -0.000020711 0.000011806 0.000019789 11 1 -0.000020710 -0.000011813 0.000019800 12 1 -0.000002056 -0.000003659 -0.000002172 13 1 -0.000046147 0.000008699 -0.000020313 14 1 -0.000046160 -0.000008697 -0.000020319 15 6 -0.000037976 0.000039674 0.000015193 16 6 -0.000042832 0.000012866 -0.000064494 17 6 -0.000042821 -0.000012881 -0.000064508 18 6 -0.000037991 -0.000039715 0.000015241 19 1 -0.000004793 -0.000002059 -0.000003130 20 1 -0.000004780 0.000002059 -0.000003131 21 8 0.000124751 -0.000019371 0.000008404 22 8 0.000124711 0.000019380 0.000008368 23 8 0.000352574 -0.000000013 0.000157923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352574 RMS 0.000062234 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= -0.0000036441 Current lowest Hessian eigenvalue = 0.0001903910 Pt 24 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104341 0.762691 1.408215 2 6 0 1.104330 -0.762722 1.408210 3 6 0 1.191534 -1.289448 -0.031113 4 6 0 2.407995 -0.672053 -0.665203 5 6 0 2.408007 0.672014 -0.665198 6 6 0 1.191555 1.289426 -0.031104 7 1 0 0.171122 1.153591 1.890137 8 1 0 0.171108 -1.153613 1.890132 9 1 0 1.218981 -2.407158 -0.045643 10 1 0 3.196400 -1.316174 -1.063308 11 1 0 3.196423 1.316125 -1.063297 12 1 0 1.219022 2.407135 -0.045626 13 1 0 1.975659 -1.151645 1.993087 14 1 0 1.975673 1.151598 1.993097 15 6 0 -1.342964 -1.142981 -0.178230 16 6 0 -0.023979 -0.774647 -0.816734 17 6 0 -0.023965 0.774650 -0.816732 18 6 0 -1.342945 1.143007 -0.178232 19 1 0 0.000533 -1.181642 -1.860882 20 1 0 0.000559 1.181648 -1.860878 21 8 0 -1.879145 2.208748 0.076356 22 8 0 -1.879180 -2.208712 0.076363 23 8 0 -2.075781 0.000020 0.156880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525413 0.000000 3 C 2.508096 1.535153 0.000000 4 C 2.838498 2.450879 1.504336 0.000000 5 C 2.450879 2.838497 2.393576 1.344067 0.000000 6 C 1.535153 2.508096 2.578874 2.393576 1.504336 7 H 1.120691 2.185266 3.271220 3.855689 3.430059 8 H 2.185266 1.120691 2.179656 3.430059 3.855690 9 H 3.489239 2.197954 1.118141 2.192761 3.358412 10 H 3.847962 3.285036 2.255134 1.093143 2.175533 11 H 3.285037 3.847961 3.445866 2.175533 1.093143 12 H 2.197954 3.489239 3.696714 3.358412 2.192761 13 H 2.183106 1.119176 2.175138 2.735586 3.252558 14 H 1.119176 2.183106 3.266651 3.252563 2.735589 15 C 3.483919 2.941197 2.542985 3.811642 4.195370 16 C 2.930344 2.494715 1.536130 2.438850 2.833787 17 C 2.494715 2.930347 2.520940 2.833786 2.438849 18 C 2.941200 3.483929 3.515973 4.195371 3.811641 19 H 3.960532 3.475748 2.185900 2.735910 3.265216 20 H 3.475748 3.960533 3.297390 3.265210 2.735906 21 O 3.572970 4.416401 4.655963 5.218093 4.614231 22 O 4.416386 3.572960 3.207161 4.614230 5.218091 23 O 3.501526 3.501530 3.517586 4.607792 4.607791 6 7 8 9 10 6 C 0.000000 7 H 2.179656 0.000000 8 H 3.271223 2.307204 0.000000 9 H 3.696714 4.186190 2.533109 0.000000 10 H 3.445866 4.896415 4.231031 2.477110 0.000000 11 H 2.255134 4.231032 4.896415 4.336903 2.632298 12 H 1.118141 2.533110 4.186192 4.814292 4.336903 13 H 3.266649 2.929346 1.807487 2.511034 3.295273 14 H 2.175138 1.807487 2.929344 4.170586 4.113597 15 C 3.515969 3.441633 2.563327 2.859945 4.628086 16 C 2.520939 3.329161 2.740219 2.191946 3.274888 17 C 1.536130 2.740218 3.329168 3.501913 3.847479 18 C 2.542986 2.563330 3.441649 4.380036 5.237994 19 H 3.297393 4.421827 3.754995 2.506311 3.296633 20 H 2.185900 3.754995 4.421833 4.202280 4.133840 21 O 3.207164 2.933727 4.335757 5.560562 6.283714 22 O 4.655957 4.335735 2.933713 3.106907 5.277972 23 O 3.517583 3.063247 3.063256 4.085459 5.569301 11 12 13 14 15 11 H 0.000000 12 H 2.477110 0.000000 13 H 4.113591 4.170583 0.000000 14 H 3.295276 2.511033 2.303243 0.000000 15 C 5.237993 4.380031 3.965848 4.581823 0.000000 16 C 3.847481 3.501913 3.469262 3.950213 1.510986 17 C 3.274887 2.191946 3.950214 3.469262 2.413452 18 C 4.628085 2.859943 4.581832 3.965850 2.285988 19 H 4.133847 4.202284 4.330716 4.919181 2.153554 20 H 3.296629 2.506313 4.919179 4.330716 3.168637 21 O 5.277971 3.106908 5.461283 4.432954 3.403878 22 O 6.283713 5.560555 4.432946 5.461268 1.219889 23 O 5.569299 4.085454 4.594796 4.594791 1.398488 16 17 18 19 20 16 C 0.000000 17 C 1.549297 0.000000 18 C 2.413452 1.510985 0.000000 19 H 1.120933 2.217640 3.168633 0.000000 20 H 2.217640 1.120933 2.153554 2.363291 0.000000 21 O 3.624899 2.509170 1.219889 4.333685 2.888096 22 O 2.509170 3.624899 3.403878 2.888098 4.333690 23 O 2.399567 2.399567 1.398488 3.127101 3.127104 21 22 23 21 O 0.000000 22 O 4.417459 0.000000 23 O 2.218925 2.218925 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): 1.2962457 0.9036482 0.6746366 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 475.4071211209 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) = -0.159909014876 A.U. after 11 cycles Convg = 0.4282D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036438 0.000004069 0.000008502 2 6 0.000036417 -0.000004029 0.000008516 3 6 0.000013171 0.000005398 0.000017211 4 6 -0.000011043 -0.000003994 -0.000007631 5 6 -0.000011056 0.000003970 -0.000007637 6 6 0.000013174 -0.000005391 0.000017185 7 1 0.000013010 -0.000001851 0.000002464 8 1 0.000013004 0.000001857 0.000002465 9 1 0.000000742 0.000000896 0.000001458 10 1 -0.000007007 0.000002856 0.000000303 11 1 -0.000006993 -0.000002846 0.000000290 12 1 0.000000742 -0.000000895 0.000001453 13 1 -0.000003344 0.000002188 -0.000005995 14 1 -0.000003344 -0.000002187 -0.000006001 15 6 -0.000028647 0.000009551 0.000003477 16 6 -0.000009352 0.000002935 0.000029136 17 6 -0.000009353 -0.000002943 0.000029135 18 6 -0.000028639 -0.000009563 0.000003494 19 1 -0.000000471 0.000000211 0.000002632 20 1 -0.000000474 -0.000000211 0.000002631 21 8 -0.000017495 -0.000006772 -0.000032311 22 8 -0.000017513 0.000006758 -0.000032378 23 8 0.000028033 -0.000000006 -0.000038398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038398 RMS 0.000014046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047409 Magnitude of corrector gradient = 0.0000910284 Magnitude of analytic gradient = 0.0001166726 Magnitude of difference = 0.0000759130 Angle between gradients (degrees)= 40.5661 Pt 24 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100553 0.762701 1.406936 2 6 0 1.100543 -0.762733 1.406931 3 6 0 1.190734 -1.289438 -0.032279 4 6 0 2.408259 -0.672048 -0.663975 5 6 0 2.408270 0.672010 -0.663970 6 6 0 1.190755 1.289415 -0.032270 7 1 0 0.166414 1.153611 1.887069 8 1 0 0.166401 -1.153634 1.887064 9 1 0 1.218187 -2.407145 -0.046857 10 1 0 3.197504 -1.316139 -1.060435 11 1 0 3.197527 1.316091 -1.060424 12 1 0 1.218226 2.407122 -0.046839 13 1 0 1.970620 -1.151642 1.993614 14 1 0 1.970633 1.151595 1.993625 15 6 0 -1.341946 -1.142932 -0.178199 16 6 0 -0.024072 -0.774626 -0.819129 17 6 0 -0.024058 0.774629 -0.819126 18 6 0 -1.341927 1.142959 -0.178201 19 1 0 0.000070 -1.182093 -1.862972 20 1 0 0.000097 1.182099 -1.862968 21 8 0 -1.877263 2.208846 0.077538 22 8 0 -1.877298 -2.208810 0.077546 23 8 0 -2.073169 0.000020 0.160272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525434 0.000000 3 C 2.508136 1.535213 0.000000 4 C 2.838533 2.450917 1.504186 0.000000 5 C 2.450918 2.838532 2.393471 1.344058 0.000000 6 C 1.535213 2.508137 2.578853 2.393471 1.504186 7 H 1.120694 2.185292 3.271332 3.855739 3.430110 8 H 2.185293 1.120694 2.179812 3.430110 3.855740 9 H 3.489309 2.198051 1.118139 2.192640 3.358321 10 H 3.847947 3.285026 2.254982 1.093134 2.175503 11 H 3.285027 3.847946 3.445733 2.175503 1.093134 12 H 2.198051 3.489309 3.696691 3.358321 2.192640 13 H 2.183098 1.119143 2.175191 2.735748 3.252690 14 H 1.119143 2.183098 3.266676 3.252695 2.735751 15 C 3.479928 2.936485 2.541107 3.810741 4.194534 16 C 2.929765 2.494042 1.536202 2.439432 2.834276 17 C 2.494042 2.929768 2.520956 2.834274 2.439431 18 C 2.936489 3.479938 3.514573 4.194535 3.810741 19 H 3.960503 3.475510 2.186467 2.738086 3.267221 20 H 3.475511 3.960504 3.298110 3.267214 2.738081 21 O 3.567356 4.411904 4.654316 5.216809 4.612754 22 O 4.411888 3.567344 3.204704 4.612753 5.216806 23 O 3.494048 3.494052 3.514661 4.605893 4.605892 6 7 8 9 10 6 C 0.000000 7 H 2.179812 0.000000 8 H 3.271335 2.307244 0.000000 9 H 3.696691 4.186320 2.533297 0.000000 10 H 3.445733 4.896422 4.231046 2.476960 0.000000 11 H 2.254982 4.231047 4.896422 4.336772 2.632230 12 H 1.118139 2.533298 4.186323 4.814267 4.336772 13 H 3.266674 2.929283 1.807364 2.511168 3.295379 14 H 2.175191 1.807364 2.929281 4.170656 4.113661 15 C 3.514568 3.437236 2.557448 2.858280 4.627629 16 C 2.520956 3.328346 2.739235 2.191970 3.275671 17 C 1.536202 2.739234 3.328354 3.501894 3.848117 18 C 2.541107 2.557450 3.437254 4.378889 5.237551 19 H 3.298113 4.421085 3.753831 2.506559 3.299336 20 H 2.186467 3.753832 4.421092 4.202937 4.136262 21 O 3.204707 2.926524 4.330960 5.559196 6.282815 22 O 4.654309 4.330936 2.926510 3.104326 5.276882 23 O 3.514657 3.054232 3.054243 4.082936 5.567979 11 12 13 14 15 11 H 0.000000 12 H 2.476961 0.000000 13 H 4.113655 4.170653 0.000000 14 H 3.295382 2.511166 2.303237 0.000000 15 C 5.237550 4.378884 3.961053 4.577647 0.000000 16 C 3.848119 3.501893 3.468784 3.949780 1.511037 17 C 3.275670 2.191970 3.949781 3.468784 2.413433 18 C 4.627627 2.858278 4.577657 3.961056 2.285891 19 H 4.136270 4.202940 4.330964 4.919609 2.154299 20 H 3.299331 2.506561 4.919607 4.330965 3.169432 21 O 5.276880 3.104326 5.456229 4.426678 3.403878 22 O 6.282814 5.559188 4.426669 5.456212 1.219878 23 O 5.567978 4.082930 4.586905 4.586900 1.398423 16 17 18 19 20 16 C 0.000000 17 C 1.549255 0.000000 18 C 2.413433 1.511037 0.000000 19 H 1.120813 2.217872 3.169428 0.000000 20 H 2.217872 1.120813 2.154299 2.364192 0.000000 21 O 3.624835 2.509055 1.219878 4.334562 2.888643 22 O 2.509055 3.624835 3.403878 2.888645 4.334567 23 O 2.399604 2.399603 1.398423 3.128774 3.128777 21 22 23 21 O 0.000000 22 O 4.417656 0.000000 23 O 2.219040 2.219040 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): 1.2963059 0.9048393 0.6752623 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 475.4952154900 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) = -0.159904929826 A.U. after 10 cycles Convg = 0.8955D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126121 -0.000003104 0.000045811 2 6 0.000126097 0.000003145 0.000045826 3 6 0.000020147 -0.000004003 0.000036986 4 6 -0.000008315 0.000002505 -0.000042998 5 6 -0.000008312 -0.000002518 -0.000043033 6 6 0.000020154 0.000004012 0.000036952 7 1 0.000008182 0.000001193 0.000009633 8 1 0.000008179 -0.000001183 0.000009632 9 1 0.000001980 -0.000000638 0.000003440 10 1 0.000000275 -0.000002068 -0.000010291 11 1 0.000000272 0.000002062 -0.000010294 12 1 0.000001982 0.000000638 0.000003433 13 1 0.000019777 -0.000001383 0.000001802 14 1 0.000019784 0.000001386 0.000001799 15 6 -0.000020800 -0.000007197 -0.000003257 16 6 0.000008444 -0.000002421 0.000075684 17 6 0.000008439 0.000002415 0.000075682 18 6 -0.000020794 0.000007197 -0.000003243 19 1 0.000001891 0.000001390 0.000005527 20 1 0.000001885 -0.000001391 0.000005527 21 8 -0.000088962 0.000001990 -0.000057240 22 8 -0.000088986 -0.000002012 -0.000057323 23 8 -0.000137440 -0.000000013 -0.000130055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137440 RMS 0.000040949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035071 Magnitude of corrector gradient = 0.0003370893 Magnitude of analytic gradient = 0.0003401485 Magnitude of difference = 0.0000476578 Angle between gradients (degrees)= 8.0540 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000036799 Current lowest Hessian eigenvalue = 0.0000036416 Pt 24 Step number 3 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 = 0.06629 NET REACTION COORDINATE UP TO THIS POINT = 6.01557 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000970 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00093 0.26537 3 -0.00377 0.53065 4 -0.00828 0.79594 5 -0.01409 1.06123 6 -0.02087 1.32652 7 -0.02839 1.59182 8 -0.03649 1.85712 9 -0.04506 2.12244 10 -0.05394 2.38776 11 -0.06297 2.65308 12 -0.07195 2.91840 13 -0.08059 3.18372 14 -0.08856 3.44903 15 -0.09549 3.71428 16 -0.10100 3.97936 17 -0.10480 4.24371 18 -0.10698 4.50547 19 -0.10811 4.76540 20 -0.10874 5.02731 21 -0.10911 5.28905 22 -0.10932 5.55181 23 -0.10944 5.81673 24 -0.10948 5.94928 25 -0.10949 6.01557 -------------------------------------------------------------------------- Total number of points: 24 Total number of gradient calculations: 28 Total number of Hessian calculations: 25 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100553 0.762701 1.406936 2 6 0 1.100543 -0.762733 1.406931 3 6 0 1.190734 -1.289438 -0.032279 4 6 0 2.408259 -0.672048 -0.663975 5 6 0 2.408270 0.672010 -0.663970 6 6 0 1.190755 1.289415 -0.032270 7 1 0 0.166414 1.153611 1.887069 8 1 0 0.166401 -1.153634 1.887064 9 1 0 1.218187 -2.407145 -0.046857 10 1 0 3.197504 -1.316139 -1.060435 11 1 0 3.197527 1.316091 -1.060424 12 1 0 1.218226 2.407122 -0.046839 13 1 0 1.970620 -1.151642 1.993614 14 1 0 1.970633 1.151595 1.993625 15 6 0 -1.341946 -1.142932 -0.178199 16 6 0 -0.024072 -0.774626 -0.819129 17 6 0 -0.024058 0.774629 -0.819126 18 6 0 -1.341927 1.142959 -0.178201 19 1 0 0.000070 -1.182093 -1.862972 20 1 0 0.000097 1.182099 -1.862968 21 8 0 -1.877263 2.208846 0.077538 22 8 0 -1.877298 -2.208810 0.077546 23 8 0 -2.073169 0.000020 0.160272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525434 0.000000 3 C 2.508136 1.535213 0.000000 4 C 2.838533 2.450917 1.504186 0.000000 5 C 2.450918 2.838532 2.393471 1.344058 0.000000 6 C 1.535213 2.508137 2.578853 2.393471 1.504186 7 H 1.120694 2.185292 3.271332 3.855739 3.430110 8 H 2.185293 1.120694 2.179812 3.430110 3.855740 9 H 3.489309 2.198051 1.118139 2.192640 3.358321 10 H 3.847947 3.285026 2.254982 1.093134 2.175503 11 H 3.285027 3.847946 3.445733 2.175503 1.093134 12 H 2.198051 3.489309 3.696691 3.358321 2.192640 13 H 2.183098 1.119143 2.175191 2.735748 3.252690 14 H 1.119143 2.183098 3.266676 3.252695 2.735751 15 C 3.479928 2.936485 2.541107 3.810741 4.194534 16 C 2.929765 2.494042 1.536202 2.439432 2.834276 17 C 2.494042 2.929768 2.520956 2.834274 2.439431 18 C 2.936489 3.479938 3.514573 4.194535 3.810741 19 H 3.960503 3.475510 2.186467 2.738086 3.267221 20 H 3.475511 3.960504 3.298110 3.267214 2.738081 21 O 3.567356 4.411904 4.654316 5.216809 4.612754 22 O 4.411888 3.567344 3.204704 4.612753 5.216806 23 O 3.494048 3.494052 3.514661 4.605893 4.605892 6 7 8 9 10 6 C 0.000000 7 H 2.179812 0.000000 8 H 3.271335 2.307244 0.000000 9 H 3.696691 4.186320 2.533297 0.000000 10 H 3.445733 4.896422 4.231046 2.476960 0.000000 11 H 2.254982 4.231047 4.896422 4.336772 2.632230 12 H 1.118139 2.533298 4.186323 4.814267 4.336772 13 H 3.266674 2.929283 1.807364 2.511168 3.295379 14 H 2.175191 1.807364 2.929281 4.170656 4.113661 15 C 3.514568 3.437236 2.557448 2.858280 4.627629 16 C 2.520956 3.328346 2.739235 2.191970 3.275671 17 C 1.536202 2.739234 3.328354 3.501894 3.848117 18 C 2.541107 2.557450 3.437254 4.378889 5.237551 19 H 3.298113 4.421085 3.753831 2.506559 3.299336 20 H 2.186467 3.753832 4.421092 4.202937 4.136262 21 O 3.204707 2.926524 4.330960 5.559196 6.282815 22 O 4.654309 4.330936 2.926510 3.104326 5.276882 23 O 3.514657 3.054232 3.054243 4.082936 5.567979 11 12 13 14 15 11 H 0.000000 12 H 2.476961 0.000000 13 H 4.113655 4.170653 0.000000 14 H 3.295382 2.511166 2.303237 0.000000 15 C 5.237550 4.378884 3.961053 4.577647 0.000000 16 C 3.848119 3.501893 3.468784 3.949780 1.511037 17 C 3.275670 2.191970 3.949781 3.468784 2.413433 18 C 4.627627 2.858278 4.577657 3.961056 2.285891 19 H 4.136270 4.202940 4.330964 4.919609 2.154299 20 H 3.299331 2.506561 4.919607 4.330965 3.169432 21 O 5.276880 3.104326 5.456229 4.426678 3.403878 22 O 6.282814 5.559188 4.426669 5.456212 1.219878 23 O 5.567978 4.082930 4.586905 4.586900 1.398423 16 17 18 19 20 16 C 0.000000 17 C 1.549255 0.000000 18 C 2.413433 1.511037 0.000000 19 H 1.120813 2.217872 3.169428 0.000000 20 H 2.217872 1.120813 2.154299 2.364192 0.000000 21 O 3.624835 2.509055 1.219878 4.334562 2.888643 22 O 2.509055 3.624835 3.403878 2.888645 4.334567 23 O 2.399604 2.399603 1.398423 3.128774 3.128777 21 22 23 21 O 0.000000 22 O 4.417656 0.000000 23 O 2.219040 2.219040 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): 1.2963059 0.9048393 0.6752623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59366 -1.48273 -1.45392 -1.37374 -1.21541 Alpha occ. eigenvalues -- -1.21102 -1.17970 -0.97490 -0.90147 -0.87240 Alpha occ. eigenvalues -- -0.84124 -0.79492 -0.69160 -0.68115 -0.66654 Alpha occ. eigenvalues -- -0.66021 -0.63042 -0.59960 -0.58570 -0.56741 Alpha occ. eigenvalues -- -0.55267 -0.54987 -0.53140 -0.51674 -0.51229 Alpha occ. eigenvalues -- -0.50699 -0.48896 -0.46006 -0.44737 -0.44297 Alpha occ. eigenvalues -- -0.43111 -0.42945 -0.41801 -0.38785 Alpha virt. eigenvalues -- 0.00600 0.02002 0.03491 0.05509 0.07890 Alpha virt. eigenvalues -- 0.08990 0.09104 0.10259 0.11281 0.12026 Alpha virt. eigenvalues -- 0.12502 0.12502 0.12754 0.13206 0.13349 Alpha virt. eigenvalues -- 0.13560 0.14485 0.14960 0.15744 0.16068 Alpha virt. eigenvalues -- 0.16076 0.16579 0.16664 0.17936 0.18794 Alpha virt. eigenvalues -- 0.19317 0.21987 0.22407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163449 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163449 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067150 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 0.902663 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902663 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877445 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854451 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854451 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877445 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 0.901322 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901322 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.694815 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136828 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136829 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694815 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 0.857529 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857529 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.255018 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255018 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249308 Mulliken atomic charges: 1 1 C -0.164675 2 C -0.164675 3 C -0.067150 4 C -0.163449 5 C -0.163449 6 C -0.067150 7 H 0.097337 8 H 0.097337 9 H 0.122555 10 H 0.145549 11 H 0.145549 12 H 0.122555 13 H 0.098678 14 H 0.098678 15 C 0.305185 16 C -0.136828 17 C -0.136829 18 C 0.305185 19 H 0.142471 20 H 0.142471 21 O -0.255018 22 O -0.255018 23 O -0.249308 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031339 2 C 0.031340 3 C 0.055404 4 C -0.017900 5 C -0.017900 6 C 0.055404 15 C 0.305185 16 C 0.005643 17 C 0.005643 18 C 0.305185 21 O -0.255018 22 O -0.255018 23 O -0.249308 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.164675 2 C -0.164675 3 C -0.067150 4 C -0.163449 5 C -0.163449 6 C -0.067150 7 H 0.097337 8 H 0.097337 9 H 0.122555 10 H 0.145549 11 H 0.145549 12 H 0.122555 13 H 0.098678 14 H 0.098678 15 C 0.305185 16 C -0.136828 17 C -0.136829 18 C 0.305185 19 H 0.142471 20 H 0.142471 21 O -0.255018 22 O -0.255018 23 O -0.249308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031339 2 C 0.031340 3 C 0.055404 4 C -0.017900 5 C -0.017900 6 C 0.055404 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 0.305185 16 C 0.005643 17 C 0.005643 18 C 0.305185 19 H 0.000000 20 H 0.000000 21 O -0.255018 22 O -0.255018 23 O -0.249308 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9682 Y= 0.0000 Z= -1.6983 Tot= 5.2505 N-N= 4.754952154900D+02 E-N=-8.525982382530D+02 KE=-4.740503688100D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.126 0.000 94.388 -9.039 0.000 39.485 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126121 -0.000003104 0.000045811 2 6 0.000126097 0.000003145 0.000045826 3 6 0.000020147 -0.000004003 0.000036986 4 6 -0.000008315 0.000002505 -0.000042998 5 6 -0.000008312 -0.000002518 -0.000043033 6 6 0.000020154 0.000004012 0.000036952 7 1 0.000008182 0.000001193 0.000009633 8 1 0.000008179 -0.000001183 0.000009632 9 1 0.000001980 -0.000000638 0.000003440 10 1 0.000000275 -0.000002068 -0.000010291 11 1 0.000000272 0.000002062 -0.000010294 12 1 0.000001982 0.000000638 0.000003433 13 1 0.000019777 -0.000001383 0.000001802 14 1 0.000019784 0.000001386 0.000001799 15 6 -0.000020800 -0.000007197 -0.000003257 16 6 0.000008444 -0.000002421 0.000075684 17 6 0.000008439 0.000002415 0.000075682 18 6 -0.000020794 0.000007197 -0.000003243 19 1 0.000001891 0.000001390 0.000005527 20 1 0.000001885 -0.000001391 0.000005527 21 8 -0.000088962 0.000001990 -0.000057240 22 8 -0.000088986 -0.000002012 -0.000057323 23 8 -0.000137440 -0.000000013 -0.000130055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137440 RMS 0.000040949 This type of calculation cannot be archived. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 13:03:21 2012.