Entering Link 1 = C:\G09W\l1.exe PID= 2304. 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 ****************************************** %NoSave %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2 exo IRC.chk ---------------------------------------------------- # irc=(maxpoints=150,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=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=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=10,42=150,44=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=2,116=1,135=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=10,42=150,44=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; --------------------- diels alder 2 exo IRC --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.30656 -0.69836 -0.66352 C 1.37063 -1.35549 0.13428 C 0.96585 -0.76103 1.43895 C 0.96586 0.76105 1.43894 C 1.37053 1.35549 0.13422 C 2.30651 0.69839 -0.66356 H 2.91495 -1.25466 -1.39102 H 1.21183 -2.44132 0.03082 H -0.04494 -1.14592 1.74485 H -0.0449 1.14596 1.74493 H 1.21169 2.44131 0.03073 H 2.91487 1.2547 -1.39108 H 1.6929 1.13061 2.21554 H 1.6928 -1.13059 2.21562 C -1.42504 1.13982 -0.23842 O -2.07713 -0.00001 0.27408 C -1.42503 -1.13983 -0.23843 C -0.29209 -0.70505 -1.09988 C -0.29209 0.70505 -1.09987 H 0.06621 -1.34699 -1.90811 H 0.06613 1.34697 -1.90817 O -1.88592 -2.21879 0.09791 O -1.88591 2.21878 0.09795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 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 2.306560 -0.698361 -0.663516 2 6 0 1.370630 -1.355488 0.134280 3 6 0 0.965851 -0.761031 1.438951 4 6 0 0.965863 0.761051 1.438941 5 6 0 1.370534 1.355486 0.134221 6 6 0 2.306511 0.698386 -0.663556 7 1 0 2.914951 -1.254663 -1.391021 8 1 0 1.211827 -2.441321 0.030818 9 1 0 -0.044944 -1.145921 1.744848 10 1 0 -0.044896 1.145964 1.744927 11 1 0 1.211686 2.441314 0.030732 12 1 0 2.914867 1.254698 -1.391082 13 1 0 1.692895 1.130608 2.215535 14 1 0 1.692800 -1.130593 2.215620 15 6 0 -1.425038 1.139815 -0.238415 16 8 0 -2.077130 -0.000009 0.274078 17 6 0 -1.425034 -1.139831 -0.238432 18 6 0 -0.292092 -0.705049 -1.099877 19 6 0 -0.292086 0.705045 -1.099869 20 1 0 0.066210 -1.346992 -1.908113 21 1 0 0.066125 1.346966 -1.908170 22 8 0 -1.885924 -2.218793 0.097912 23 8 0 -1.885910 2.218778 0.097952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394367 0.000000 3 C 2.494353 1.489762 0.000000 4 C 2.889235 2.519070 1.522082 0.000000 5 C 2.393912 2.710974 2.519074 1.489767 0.000000 6 C 1.396747 2.393912 2.889256 2.494345 1.394375 7 H 1.099489 2.172933 3.471513 3.983809 3.394770 8 H 2.172199 1.102250 2.206064 3.506921 3.801529 9 H 3.395600 2.154460 1.124019 2.179874 3.294652 10 H 3.838161 3.294717 2.179876 1.124019 2.154464 11 H 3.396806 3.801538 3.506926 2.206075 1.102255 12 H 2.171135 3.394771 3.983832 3.471503 2.172941 13 H 3.465638 3.258243 2.170247 1.126164 2.118102 14 H 2.975391 2.118100 1.126164 2.170250 3.258323 15 C 4.181438 3.765793 3.484698 2.945062 2.828532 16 O 4.536906 3.707279 3.346015 3.346031 3.707198 17 C 3.781585 2.828632 2.945069 3.484727 3.765724 18 C 2.635042 2.170451 2.833938 3.190219 2.921152 19 C 2.985450 2.921223 3.190202 2.833925 2.170336 20 H 2.643655 2.423418 3.515045 4.056598 3.629845 21 H 3.279036 3.629958 4.056646 3.515107 2.423410 22 O 4.524202 3.369238 3.472186 4.337109 4.835422 23 O 5.163946 4.835468 4.337059 3.472150 3.369127 6 7 8 9 10 6 C 0.000000 7 H 2.171130 0.000000 8 H 3.396800 2.516032 0.000000 9 H 3.838127 4.313523 2.489063 0.000000 10 H 3.395619 4.935370 4.169669 2.291885 0.000000 11 H 2.172205 4.310770 4.882635 4.169600 2.489055 12 H 1.099488 2.509361 4.310766 4.935333 4.313534 13 H 2.975316 4.493349 4.214628 2.902450 1.800451 14 H 3.465755 3.810106 2.592818 1.800449 2.902387 15 C 3.781542 5.088962 4.455343 3.326046 2.416294 16 O 4.536874 5.409952 4.103220 2.757908 2.758011 17 C 4.181411 4.491895 2.952864 2.416213 3.326162 18 C 2.985422 3.266797 2.560251 2.889275 3.402979 19 C 2.634980 3.769657 3.666037 3.402877 2.889356 20 H 3.278939 2.896763 2.503887 3.660179 4.424011 21 H 2.643681 3.892522 4.407202 4.423953 3.660307 22 O 5.163940 5.118092 3.106458 2.693076 4.174162 23 O 4.524144 6.109836 5.596160 4.174041 2.693100 11 12 13 14 15 11 H 0.000000 12 H 2.516036 0.000000 13 H 2.592851 3.810026 0.000000 14 H 4.214704 4.493480 2.261201 0.000000 15 C 2.952737 4.491839 3.967803 4.571428 0.000000 16 O 4.103119 5.409906 4.388694 4.388642 1.409635 17 C 4.455260 5.088920 4.571469 3.967788 2.279646 18 C 3.665955 3.769615 4.278056 3.887596 2.330066 19 C 2.560121 3.266722 3.887564 4.278061 1.488190 20 H 4.407096 3.892423 5.078295 4.438220 3.346031 21 H 2.503847 2.896761 4.438258 5.078387 2.248235 22 O 5.596097 6.109815 5.339547 4.298387 3.406726 23 O 3.106307 5.118020 4.298385 5.339473 1.220536 16 17 18 19 20 16 O 0.000000 17 C 1.409642 0.000000 18 C 2.360338 1.488180 0.000000 19 C 2.360342 2.330067 1.410094 0.000000 20 H 3.342189 2.248235 1.092573 2.234388 0.000000 21 H 3.342168 3.346004 2.234373 1.092579 2.693958 22 O 2.233964 1.220535 2.503282 3.538902 2.931723 23 O 2.233965 3.406731 3.538900 2.503285 4.533187 21 22 23 21 H 0.000000 22 O 4.533155 0.000000 23 O 2.931727 4.437571 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): 1.2200601 0.8808913 0.6754409 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 470.5624109420 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) = -0.504198466371E-01 A.U. after 17 cycles Convg = 0.3923D-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=4.76D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-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 -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148977 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080733 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148961 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.859924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.897096 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897094 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677297 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.264542 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677292 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205209 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 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 C 4.205159 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829371 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829377 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263257 Mulliken atomic charges: 1 1 C -0.148977 2 C -0.080719 3 C -0.151513 4 C -0.151512 5 C -0.080733 6 C -0.148961 7 H 0.140076 8 H 0.138112 9 H 0.107496 10 H 0.107496 11 H 0.138112 12 H 0.140076 13 H 0.102904 14 H 0.102906 15 C 0.322703 16 O -0.264542 17 C 0.322708 18 C -0.205209 19 C -0.205159 20 H 0.170629 21 H 0.170623 22 O -0.263258 23 O -0.263257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008902 2 C 0.057393 3 C 0.058888 4 C 0.058888 5 C 0.057379 6 C -0.008884 15 C 0.322703 16 O -0.264542 17 C 0.322708 18 C -0.034580 19 C -0.034536 22 O -0.263258 23 O -0.263257 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157140 2 C -0.119371 3 C -0.063196 4 C -0.063173 5 C -0.119495 6 C -0.157063 7 H 0.140649 8 H 0.098359 9 H 0.057114 10 H 0.057114 11 H 0.098372 12 H 0.140651 13 H 0.058145 14 H 0.058151 15 C 1.154967 16 O -0.819592 17 C 1.155035 18 C -0.136168 19 C -0.135989 20 H 0.094471 21 H 0.094455 22 O -0.718165 23 O -0.718151 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016491 2 C -0.021012 3 C 0.052070 4 C 0.052087 5 C -0.021123 6 C -0.016411 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 1.154967 16 O -0.819592 17 C 1.155035 18 C -0.041697 19 C -0.041535 20 H 0.000000 21 H 0.000000 22 O -0.718165 23 O -0.718151 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= 0.0001 Z= -1.7786 Tot= 5.5639 N-N= 4.705624109420D+02 E-N=-8.432761588521D+02 KE=-4.715053760329D+01 Exact polarizability: 112.803 0.001 122.738 -7.071 -0.001 70.266 Approx polarizability: 87.607 0.002 117.867 -8.109 -0.001 51.677 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006652 -0.000016357 -0.000003368 2 6 0.000007141 -0.000008343 0.000006658 3 6 -0.000005094 0.000001017 -0.000004194 4 6 -0.000005419 0.000000292 -0.000005364 5 6 0.000011144 0.000010477 0.000005718 6 6 0.000006882 0.000017516 0.000001226 7 1 0.000000429 0.000000731 -0.000000582 8 1 -0.000002253 0.000001030 0.000001501 9 1 0.000000527 -0.000000106 0.000001812 10 1 0.000000282 -0.000000526 0.000000959 11 1 -0.000001359 -0.000002916 0.000003091 12 1 -0.000000102 -0.000001171 -0.000000873 13 1 0.000000463 0.000000337 -0.000000962 14 1 0.000000779 0.000000094 -0.000000664 15 6 -0.000008466 -0.000002648 -0.000002144 16 8 -0.000000226 -0.000000593 0.000000100 17 6 -0.000010309 0.000004098 -0.000003695 18 6 0.000003568 -0.000011446 0.000004499 19 6 -0.000002421 0.000009240 -0.000001009 20 1 -0.000004435 0.000000597 -0.000005110 21 1 -0.000002708 -0.000000257 -0.000002182 22 8 0.000002580 0.000001182 0.000002766 23 8 0.000002344 -0.000002249 0.000001817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017516 RMS 0.000005131 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 2.374275 -0.693455 -0.658222 2 6 0 1.418772 -1.351560 0.133789 3 6 0 1.031009 -0.761099 1.446899 4 6 0 1.031021 0.761119 1.446888 5 6 0 1.418674 1.351557 0.133728 6 6 0 2.374227 0.693481 -0.658262 7 1 0 2.989456 -1.257454 -1.373989 8 1 0 1.274859 -2.440332 0.035948 9 1 0 0.020872 -1.145270 1.756788 10 1 0 0.020920 1.145314 1.756866 11 1 0 1.274722 2.440327 0.035864 12 1 0 2.989373 1.257491 -1.374049 13 1 0 1.761302 1.131981 2.219060 14 1 0 1.761207 -1.131965 2.219147 15 6 0 -1.359171 1.139802 -0.231137 16 8 0 -2.011590 -0.000009 0.280454 17 6 0 -1.359166 -1.139817 -0.231155 18 6 0 -0.214110 -0.711663 -1.079936 19 6 0 -0.214102 0.711660 -1.079926 20 1 0 0.116230 -1.340849 -1.911513 21 1 0 0.116144 1.340823 -1.911568 22 8 0 -1.821320 -2.218583 0.105584 23 8 0 -1.821306 2.218568 0.105624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404766 0.000000 3 C 2.498094 1.491061 0.000000 4 C 2.889915 2.517537 1.522218 0.000000 5 C 2.392161 2.703116 2.517541 1.491067 0.000000 6 C 1.386936 2.392159 2.889937 2.498086 1.404775 7 H 1.099484 2.179288 3.469769 3.983398 3.398162 8 H 2.177651 1.102592 2.206824 3.507065 3.795875 9 H 3.402193 2.151931 1.124276 2.179624 3.289729 10 H 3.840834 3.289795 2.179626 1.124275 2.151936 11 H 3.392840 3.795885 3.507070 2.206834 1.102597 12 H 2.167244 3.398162 3.983421 3.469758 2.179297 13 H 3.462182 3.260929 2.171016 1.125655 2.124669 14 H 2.974457 2.124665 1.125655 2.171019 3.261009 15 C 4.181130 3.749269 3.484564 2.944857 2.809695 16 O 4.538479 3.689930 3.346230 3.346246 3.689846 17 C 3.784206 2.809798 2.944865 3.484593 3.749198 18 C 2.622577 2.132815 2.817385 3.178722 2.897557 19 C 2.975211 2.897630 3.178705 2.817369 2.132693 20 H 2.662447 2.424869 3.528720 4.066199 3.623316 21 H 3.287600 3.623430 4.066245 3.528779 2.424857 22 O 4.529065 3.354209 3.472631 4.337461 4.821229 23 O 5.163937 4.821277 4.337411 3.472595 3.354097 6 7 8 9 10 6 C 0.000000 7 H 2.167238 0.000000 8 H 3.392834 2.515346 0.000000 9 H 3.840800 4.315883 2.492180 0.000000 10 H 3.402212 4.938396 4.170226 2.290584 0.000000 11 H 2.177657 4.312955 4.880659 4.170159 2.492173 12 H 1.099484 2.514945 4.312951 4.938360 4.315893 13 H 2.974380 4.486397 4.214739 2.903216 1.800758 14 H 3.462300 3.799338 2.591278 1.800756 2.903153 15 C 3.784163 5.095440 4.452731 3.328351 2.420091 16 O 4.538447 5.415608 4.100696 2.760812 2.760915 17 C 4.181104 4.497825 2.949708 2.420011 3.328467 18 C 2.975185 3.263003 2.539788 2.879276 3.398683 19 C 2.622513 3.771826 3.660224 3.398580 2.879354 20 H 3.287504 2.924263 2.518708 3.674749 4.432505 21 H 2.662473 3.911004 4.408239 4.432444 3.674874 22 O 5.163931 5.124107 3.104891 2.696691 4.175689 23 O 4.529007 6.116815 5.594323 4.175568 2.696715 11 12 13 14 15 11 H 0.000000 12 H 2.515350 0.000000 13 H 2.591308 3.799256 0.000000 14 H 4.214814 4.486530 2.263945 0.000000 15 C 2.949584 4.497770 3.967478 4.571824 0.000000 16 O 4.100598 5.415562 4.390251 4.390199 1.409448 17 C 4.452651 5.095399 4.571865 3.967464 2.279619 18 C 3.660145 3.771786 4.264346 3.868136 2.336567 19 C 2.539659 3.262927 3.868100 4.264350 1.488264 20 H 4.408137 3.910906 5.087513 4.451060 3.339776 21 H 2.518670 2.924263 4.451094 5.087603 2.245175 22 O 5.594262 6.116794 5.341183 4.299115 3.406715 23 O 3.104743 5.124035 4.299112 5.341109 1.220948 16 17 18 19 20 16 O 0.000000 17 C 1.409455 0.000000 18 C 2.363905 1.488254 0.000000 19 C 2.363910 2.336569 1.423323 0.000000 20 H 3.336194 2.245176 1.093856 2.239074 0.000000 21 H 3.336171 3.339746 2.239057 1.093863 2.681672 22 O 2.233574 1.220948 2.501877 3.546111 2.931416 23 O 2.233575 3.406721 3.546108 2.501880 4.526847 21 22 23 21 H 0.000000 22 O 4.526812 0.000000 23 O 2.931418 4.437151 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): 1.2225004 0.8831706 0.6764802 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 470.7829081936 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) = -0.513502110365E-01 A.U. after 14 cycles Convg = 0.3515D-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=9.49D-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=2.29D-06 LinEq1: Iter= 9 NonCon= 8 RMS=5.05D-08 Max=5.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.62D-09 Max=7.37D-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 0.001898505 0.002695225 -0.001661672 2 6 -0.010341827 0.002181821 -0.004918102 3 6 0.000215520 -0.000066392 0.000150196 4 6 0.000215098 0.000067796 0.000148593 5 6 -0.010339236 -0.002180611 -0.004920178 6 6 0.001898933 -0.002694018 -0.001657016 7 1 0.000450479 -0.000104798 0.000558075 8 1 -0.000013543 0.000091812 -0.000072966 9 1 0.000057541 0.000039256 0.000185672 10 1 0.000057319 -0.000039876 0.000184802 11 1 -0.000012475 -0.000093712 -0.000071278 12 1 0.000449969 0.000104404 0.000557827 13 1 0.000143750 0.000058250 -0.000206819 14 1 0.000144064 -0.000057786 -0.000206413 15 6 0.000325535 0.000050996 -0.000186367 16 8 0.000480468 -0.000000601 -0.001038987 17 6 0.000323671 -0.000049503 -0.000188251 18 6 0.008072783 -0.004819520 0.006987236 19 6 0.008067876 0.004817946 0.006982717 20 1 -0.000845988 0.000567936 -0.000247100 21 1 -0.000844252 -0.000567651 -0.000243941 22 8 -0.000201893 0.000237632 -0.000067548 23 8 -0.000202299 -0.000238606 -0.000068481 ------------------------------------------------------------------- Cartesian Forces: Max 0.010341827 RMS 0.002896061 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 = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 0.26538 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377249 -0.688832 -0.660802 2 6 0 1.401897 -1.347840 0.125608 3 6 0 1.031358 -0.761173 1.447117 4 6 0 1.031367 0.761195 1.447104 5 6 0 1.401805 1.347838 0.125549 6 6 0 2.377203 0.688858 -0.660837 7 1 0 2.999370 -1.260430 -1.364060 8 1 0 1.274533 -2.439616 0.034511 9 1 0 0.021726 -1.144489 1.760516 10 1 0 0.021767 1.144527 1.760581 11 1 0 1.274413 2.439612 0.034444 12 1 0 2.999285 1.260464 -1.364123 13 1 0 1.764346 1.133325 2.215219 14 1 0 1.764261 -1.133300 2.215306 15 6 0 -1.358573 1.139779 -0.231563 16 8 0 -2.011019 -0.000009 0.279199 17 6 0 -1.358571 -1.139794 -0.231582 18 6 0 -0.201040 -0.718862 -1.067946 19 6 0 -0.201039 0.718857 -1.067941 20 1 0 0.101722 -1.333854 -1.921469 21 1 0 0.101662 1.333837 -1.921497 22 8 0 -1.821626 -2.218376 0.105544 23 8 0 -1.821613 2.218361 0.105583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415642 0.000000 3 C 2.501995 1.492603 0.000000 4 C 2.890889 2.516281 1.522368 0.000000 5 C 2.391205 2.695678 2.516287 1.492609 0.000000 6 C 1.377690 2.391204 2.890910 2.501984 1.415648 7 H 1.099241 2.186017 3.467715 3.982794 3.402089 8 H 2.182816 1.102949 2.207207 3.507098 3.790685 9 H 3.408649 2.149220 1.124503 2.179274 3.284727 10 H 3.843513 3.284781 2.179272 1.124502 2.149225 11 H 3.389214 3.790693 3.507099 2.207207 1.102950 12 H 2.163642 3.402087 3.982816 3.467703 2.186023 13 H 3.459393 3.264050 2.171721 1.125051 2.131707 14 H 2.974105 2.131706 1.125051 2.171723 3.264124 15 C 4.181439 3.733097 3.484732 2.945007 2.791147 16 O 4.540372 3.672633 3.346560 3.346573 3.672556 17 C 3.787340 2.791246 2.945020 3.484760 3.733032 18 C 2.610411 2.095136 2.801096 3.167787 2.874855 19 C 2.965622 2.874926 3.167776 2.801083 2.095028 20 H 2.680179 2.425113 3.541124 4.074402 3.615518 21 H 3.295275 3.615611 4.074428 3.541150 2.425070 22 O 4.534020 3.339062 3.473150 4.337879 4.807159 23 O 5.164257 4.807203 4.337830 3.473112 3.338956 6 7 8 9 10 6 C 0.000000 7 H 2.163640 0.000000 8 H 3.389209 2.514268 0.000000 9 H 3.843486 4.317729 2.495190 0.000000 10 H 3.408662 4.940984 4.170710 2.289017 0.000000 11 H 2.182820 4.315275 4.879228 4.170651 2.495178 12 H 1.099241 2.520894 4.315268 4.940954 4.317734 13 H 2.974028 4.479574 4.214417 2.903776 1.800945 14 H 3.459502 3.788604 2.588854 1.800941 2.903715 15 C 3.787299 5.102473 4.451529 3.330388 2.423633 16 O 4.540342 5.421528 4.099562 2.763365 2.763454 17 C 4.181416 4.504300 2.948488 2.423571 3.330491 18 C 2.965595 3.259388 2.520659 2.868969 3.394470 19 C 2.610357 3.774636 3.656318 3.394385 2.869037 20 H 3.295204 2.951688 2.534571 3.687719 4.439173 21 H 2.680177 3.929080 4.409143 4.439111 3.687806 22 O 5.164253 5.130244 3.104866 2.700020 4.176884 23 O 4.533964 6.124027 5.593560 4.176776 2.700034 11 12 13 14 15 11 H 0.000000 12 H 2.514272 0.000000 13 H 2.588861 3.788526 0.000000 14 H 4.214476 4.479699 2.266625 0.000000 15 C 2.948379 4.504241 3.967292 4.572324 0.000000 16 O 4.099478 5.421480 4.391583 4.391537 1.409142 17 C 4.451463 5.102431 4.572365 3.967289 2.279574 18 C 3.656253 3.774591 4.251178 3.848885 2.343921 19 C 2.520557 3.259315 3.848852 4.251188 1.488822 20 H 4.409064 3.928994 5.095437 4.462865 3.332732 21 H 2.534519 2.951655 4.462862 5.095502 2.241834 22 O 5.593510 6.124004 5.342641 4.299659 3.406650 23 O 3.104736 5.130171 4.299647 5.342569 1.221233 16 17 18 19 20 16 O 0.000000 17 C 1.409147 0.000000 18 C 2.368032 1.488814 0.000000 19 C 2.368034 2.343920 1.437719 0.000000 20 H 3.329528 2.241837 1.094706 2.243612 0.000000 21 H 3.329509 3.332708 2.243602 1.094708 2.667691 22 O 2.233198 1.221233 2.500383 3.553970 2.930943 23 O 2.233200 3.406654 3.553970 2.500386 4.519556 21 22 23 21 H 0.000000 22 O 4.519529 0.000000 23 O 2.930941 4.436736 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): 1.2247779 0.8853171 0.6774081 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 470.9882056966 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) = -0.541882979915E-01 A.U. after 14 cycles Convg = 0.3586D-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=6.51D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.38D-05 Max=9.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.01D-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 0.003302491 0.004530950 -0.002927746 2 6 -0.020254930 0.004680308 -0.010318247 3 6 0.000351800 -0.000094399 0.000172661 4 6 0.000350546 0.000094957 0.000171396 5 6 -0.020253644 -0.004680705 -0.010318188 6 6 0.003303946 -0.004530844 -0.002926411 7 1 0.000970912 -0.000271122 0.001098944 8 1 -0.000038066 0.000165953 -0.000154923 9 1 0.000104145 0.000088982 0.000396350 10 1 0.000103911 -0.000089048 0.000395951 11 1 -0.000037367 -0.000165963 -0.000154506 12 1 0.000971073 0.000271224 0.001098951 13 1 0.000317521 0.000144370 -0.000439059 14 1 0.000317914 -0.000144112 -0.000439079 15 6 0.000736426 0.000083218 -0.000303289 16 8 0.000924256 -0.000000254 -0.002169265 17 6 0.000736138 -0.000083364 -0.000303716 18 6 0.016030397 -0.008504703 0.014361628 19 6 0.016030103 0.008504291 0.014362558 20 1 -0.001484644 0.000923131 -0.000661851 21 1 -0.001483979 -0.000922580 -0.000661968 22 8 -0.000499255 0.000438792 -0.000139918 23 8 -0.000499694 -0.000439083 -0.000140274 ------------------------------------------------------------------- Cartesian Forces: Max 0.020254930 RMS 0.005709100 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.53067 # 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 2.379925 -0.685021 -0.663167 2 6 0 1.385077 -1.343910 0.116981 3 6 0 1.031626 -0.761234 1.447165 4 6 0 1.031635 0.761257 1.447151 5 6 0 1.384985 1.343908 0.116922 6 6 0 2.379881 0.685047 -0.663201 7 1 0 3.009498 -1.263568 -1.353487 8 1 0 1.273995 -2.438495 0.032957 9 1 0 0.022691 -1.143646 1.764474 10 1 0 0.022730 1.143684 1.764536 11 1 0 1.273880 2.438492 0.032894 12 1 0 3.009414 1.263603 -1.353549 13 1 0 1.767651 1.134845 2.210732 14 1 0 1.767569 -1.134818 2.210820 15 6 0 -1.357908 1.139800 -0.231754 16 8 0 -2.010467 -0.000009 0.277810 17 6 0 -1.357906 -1.139815 -0.231773 18 6 0 -0.187782 -0.725671 -1.055776 19 6 0 -0.187780 0.725666 -1.055770 20 1 0 0.088315 -1.326274 -1.929739 21 1 0 0.088258 1.326258 -1.929763 22 8 0 -1.821968 -2.218124 0.105449 23 8 0 -1.821955 2.218109 0.105488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425653 0.000000 3 C 2.505438 1.494600 0.000000 4 C 2.891893 2.515154 1.522491 0.000000 5 C 2.390606 2.687818 2.515161 1.494606 0.000000 6 C 1.370068 2.390604 2.891914 2.505426 1.425660 7 H 1.098918 2.192595 3.465251 3.981888 3.405888 8 H 2.186856 1.103410 2.207244 3.506721 3.784962 9 H 3.414723 2.147193 1.124666 2.178834 3.279970 10 H 3.846332 3.280023 2.178832 1.124665 2.147198 11 H 3.385878 3.784970 3.506721 2.207243 1.103412 12 H 2.161023 3.405885 3.981911 3.465239 2.192601 13 H 3.456312 3.267168 2.172529 1.124431 2.138734 14 H 2.972725 2.138733 1.124431 2.172531 3.267241 15 C 4.181805 3.716773 3.484620 2.944815 2.772490 16 O 4.542051 3.655360 3.346817 3.346830 3.655283 17 C 3.790030 2.772588 2.944830 3.484648 3.716709 18 C 2.597867 2.057052 2.784409 3.156354 2.851661 19 C 2.955890 2.851731 3.156344 2.784394 2.056944 20 H 2.695716 2.423007 3.551420 4.080566 3.605557 21 H 3.301704 3.605648 4.080590 3.551441 2.422960 22 O 4.538400 3.324082 3.473575 4.338193 4.792989 23 O 5.164764 4.793033 4.338145 3.473536 3.323977 6 7 8 9 10 6 C 0.000000 7 H 2.161021 0.000000 8 H 3.385873 2.512897 0.000000 9 H 3.846306 4.319384 2.498108 0.000000 10 H 3.414735 4.943451 4.170855 2.287330 0.000000 11 H 2.186859 4.317368 4.876986 4.170798 2.498096 12 H 1.098917 2.527172 4.317361 4.943423 4.319388 13 H 2.972648 4.471938 4.213687 2.904402 1.801088 14 H 3.456419 3.776671 2.585783 1.801083 2.904342 15 C 3.789989 5.109667 4.449851 3.332433 2.427211 16 O 4.542022 5.427501 4.098030 2.766190 2.766275 17 C 4.181783 4.510851 2.946787 2.427152 3.332533 18 C 2.955864 3.255851 2.501179 2.858813 3.390127 19 C 2.597815 3.777337 3.651578 3.390045 2.858877 20 H 3.301637 2.978138 2.548538 3.699306 4.444396 21 H 2.695713 3.946256 4.408130 4.444335 3.699388 22 O 5.164761 5.136412 3.104642 2.703633 4.178185 23 O 4.538346 6.131363 5.592327 4.178080 2.703644 11 12 13 14 15 11 H 0.000000 12 H 2.512900 0.000000 13 H 2.585785 3.776594 0.000000 14 H 4.213743 4.472061 2.269663 0.000000 15 C 2.946684 4.510793 3.966722 4.572599 0.000000 16 O 4.097952 5.427454 4.392978 4.392934 1.408778 17 C 4.449790 5.109627 4.572638 3.966722 2.279615 18 C 3.651518 3.777293 4.237371 3.829026 2.351210 19 C 2.501082 3.255779 3.828991 4.237381 1.489869 20 H 4.408055 3.946172 5.101056 4.472222 3.325092 21 H 2.548487 2.978103 4.472215 5.101118 2.238168 22 O 5.592281 6.131341 5.344154 4.300106 3.406569 23 O 3.104518 5.136340 4.300091 5.344083 1.221401 16 17 18 19 20 16 O 0.000000 17 C 1.408783 0.000000 18 C 2.372176 1.489862 0.000000 19 C 2.372179 2.351209 1.451336 0.000000 20 H 3.322219 2.238171 1.095794 2.247333 0.000000 21 H 3.322200 3.325068 2.247324 1.095797 2.652532 22 O 2.232773 1.221401 2.499284 3.561586 2.930284 23 O 2.232774 3.406573 3.561586 2.499287 4.511532 21 22 23 21 H 0.000000 22 O 4.511507 0.000000 23 O 2.930282 4.436233 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): 1.2272232 0.8875549 0.6783482 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 471.2157343493 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) = -0.587032146928E-01 A.U. after 13 cycles Convg = 0.8774D-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=6.79D-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 0.004099594 0.005245349 -0.003697985 2 6 -0.028156862 0.006910727 -0.015124076 3 6 0.000343482 -0.000100758 -0.000103180 4 6 0.000342134 0.000101345 -0.000104631 5 6 -0.028156562 -0.006911979 -0.015124726 6 6 0.004101080 -0.005245213 -0.003696975 7 1 0.001402743 -0.000422406 0.001588830 8 1 -0.000100976 0.000246488 -0.000234442 9 1 0.000156061 0.000126279 0.000587824 10 1 0.000155880 -0.000126310 0.000587434 11 1 -0.000100266 -0.000246429 -0.000234077 12 1 0.001402901 0.000422532 0.001588922 13 1 0.000487331 0.000227637 -0.000704242 14 1 0.000487733 -0.000227391 -0.000704192 15 6 0.001214365 0.000110090 -0.000073000 16 8 0.001223352 -0.000000258 -0.003320354 17 6 0.001214228 -0.000110218 -0.000073384 18 6 0.022596624 -0.011015028 0.020534275 19 6 0.022597756 0.011015720 0.020535772 20 1 -0.001848879 0.001247648 -0.000816556 21 1 -0.001848546 -0.001247583 -0.000816101 22 8 -0.000806320 0.000653874 -0.000297419 23 8 -0.000806853 -0.000654116 -0.000297715 ------------------------------------------------------------------- Cartesian Forces: Max 0.028156862 RMS 0.007988464 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.79596 # 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 2.382238 -0.682013 -0.665260 2 6 0 1.368371 -1.339724 0.107865 3 6 0 1.031783 -0.761281 1.446972 4 6 0 1.031791 0.761304 1.446957 5 6 0 1.368279 1.339721 0.107806 6 6 0 2.382194 0.682039 -0.665294 7 1 0 3.019726 -1.266852 -1.342305 8 1 0 1.272990 -2.436934 0.031175 9 1 0 0.023806 -1.142803 1.768720 10 1 0 0.023844 1.142840 1.768779 11 1 0 1.272879 2.436931 0.031114 12 1 0 3.019643 1.266889 -1.342366 13 1 0 1.771299 1.136538 2.205426 14 1 0 1.771220 -1.136510 2.205514 15 6 0 -1.357105 1.139848 -0.231676 16 8 0 -2.009946 -0.000010 0.276261 17 6 0 -1.357103 -1.139863 -0.231696 18 6 0 -0.174354 -0.731947 -1.043372 19 6 0 -0.174351 0.731942 -1.043365 20 1 0 0.076361 -1.318264 -1.936098 21 1 0 0.076306 1.318248 -1.936120 22 8 0 -1.822352 -2.217828 0.105288 23 8 0 -1.822340 2.217812 0.105327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434654 0.000000 3 C 2.508294 1.497028 0.000000 4 C 2.892807 2.514114 1.522584 0.000000 5 C 2.390220 2.679445 2.514121 1.497036 0.000000 6 C 1.364052 2.390217 2.892828 2.508281 1.434661 7 H 1.098552 2.198926 3.462309 3.980613 3.409446 8 H 2.189795 1.104015 2.206915 3.505900 3.778634 9 H 3.420350 2.145944 1.124766 2.178345 3.275541 10 H 3.849242 3.275594 2.178343 1.124765 2.145950 11 H 3.382814 3.778642 3.505901 2.206912 1.104017 12 H 2.159393 3.409443 3.980636 3.462296 2.198932 13 H 3.452712 3.270167 2.173443 1.123811 2.145628 14 H 2.970060 2.145627 1.123811 2.173445 3.270239 15 C 4.182088 3.700242 3.484097 2.944135 2.753710 16 O 4.543443 3.638161 3.346970 3.346982 3.638085 17 C 3.792134 2.753808 2.944151 3.484125 3.700177 18 C 2.584884 2.018599 2.767207 3.144251 2.827850 19 C 2.945909 2.827919 3.144240 2.767190 2.018489 20 H 2.708673 2.418168 3.559244 4.084422 3.593254 21 H 3.306577 3.593344 4.084444 3.559262 2.418116 22 O 4.542142 3.309349 3.473864 4.338367 4.778733 23 O 5.165391 4.778777 4.338320 3.473823 3.309245 6 7 8 9 10 6 C 0.000000 7 H 2.159391 0.000000 8 H 3.382809 2.511299 0.000000 9 H 3.849217 4.320811 2.500860 0.000000 10 H 3.420361 4.945783 4.170661 2.285643 0.000000 11 H 2.189797 4.319232 4.873865 4.170606 2.500848 12 H 1.098552 2.533741 4.319226 4.945757 4.320813 13 H 2.969983 4.463323 4.212527 2.905141 1.801194 14 H 3.452818 3.763346 2.582070 1.801190 2.905082 15 C 3.792094 5.116870 4.447455 3.334516 2.430813 16 O 4.543414 5.433438 4.095892 2.769396 2.769480 17 C 4.182067 4.517324 2.944297 2.430758 3.334614 18 C 2.945885 3.252327 2.481216 2.848847 3.385602 19 C 2.584831 3.779772 3.645711 3.385522 2.848907 20 H 3.306512 3.003103 2.559982 3.709344 4.448135 21 H 2.708668 3.962206 4.404962 4.448074 3.709420 22 O 5.165389 5.142529 3.103972 2.707579 4.179681 23 O 4.542088 6.138740 5.590458 4.179577 2.707588 11 12 13 14 15 11 H 0.000000 12 H 2.511300 0.000000 13 H 2.582069 3.763268 0.000000 14 H 4.212582 4.463445 2.273049 0.000000 15 C 2.944198 4.517266 3.965652 4.572540 0.000000 16 O 4.095817 5.433392 4.394455 4.394413 1.408359 17 C 4.447397 5.116830 4.572578 3.965654 2.279711 18 C 3.645654 3.779730 4.222735 3.808436 2.358255 19 C 2.481122 3.252255 3.808398 4.222745 1.491353 20 H 4.404891 3.962125 5.104027 4.478675 3.316956 21 H 2.559931 3.003067 4.478663 5.104087 2.234194 22 O 5.590415 6.138719 5.345717 4.300460 3.406462 23 O 3.103853 5.142457 4.300443 5.345647 1.221483 16 17 18 19 20 16 O 0.000000 17 C 1.408364 0.000000 18 C 2.376249 1.491345 0.000000 19 C 2.376252 2.358255 1.463889 0.000000 20 H 3.314363 2.234197 1.097081 2.250150 0.000000 21 H 3.314344 3.316931 2.250139 1.097085 2.636511 22 O 2.232295 1.221484 2.498632 3.568817 2.929435 23 O 2.232297 3.406467 3.568816 2.498633 4.502923 21 22 23 21 H 0.000000 22 O 4.502897 0.000000 23 O 2.929433 4.435640 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): 1.2299028 0.8899198 0.6793182 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 471.4721347390 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) = -0.645130262604E-01 A.U. after 13 cycles Convg = 0.6678D-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 0.004271354 0.005066059 -0.003951800 2 6 -0.033896227 0.008850395 -0.019201608 3 6 0.000183737 -0.000087703 -0.000666360 4 6 0.000182315 0.000088297 -0.000668083 5 6 -0.033896653 -0.008852322 -0.019202882 6 6 0.004272699 -0.005065915 -0.003950966 7 1 0.001714780 -0.000543286 0.002005762 8 1 -0.000216735 0.000349860 -0.000328805 9 1 0.000212591 0.000144897 0.000756086 10 1 0.000212439 -0.000144902 0.000755693 11 1 -0.000216040 -0.000349841 -0.000328470 12 1 0.001714939 0.000543455 0.002005865 13 1 0.000651265 0.000302499 -0.000993894 14 1 0.000651668 -0.000302244 -0.000993769 15 6 0.001819837 0.000141048 0.000460051 16 8 0.001377242 -0.000000262 -0.004461625 17 6 0.001819741 -0.000141113 0.000459618 18 6 0.027620119 -0.012265070 0.025428532 19 6 0.027622048 0.012266275 0.025430860 20 1 -0.001945763 0.001511865 -0.000738391 21 1 -0.001945456 -0.001511809 -0.000737880 22 8 -0.001104622 0.000882933 -0.000538841 23 8 -0.001105278 -0.000883114 -0.000539091 ------------------------------------------------------------------- Cartesian Forces: Max 0.033896653 RMS 0.009704511 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.06126 # 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 2.384177 -0.679689 -0.667071 2 6 0 1.351823 -1.335294 0.098313 3 6 0 1.031815 -0.761312 1.446497 4 6 0 1.031822 0.761335 1.446481 5 6 0 1.351731 1.335290 0.098252 6 6 0 2.384134 0.679715 -0.667105 7 1 0 3.029889 -1.270235 -1.330602 8 1 0 1.271386 -2.434940 0.029088 9 1 0 0.025085 -1.142021 1.773225 10 1 0 0.025123 1.142059 1.773282 11 1 0 1.271279 2.434937 0.029029 12 1 0 3.029806 1.270273 -1.330664 13 1 0 1.775303 1.138370 2.199254 14 1 0 1.775226 -1.138340 2.199343 15 6 0 -1.356114 1.139911 -0.231311 16 8 0 -2.009464 -0.000010 0.274542 17 6 0 -1.356113 -1.139926 -0.231331 18 6 0 -0.160819 -0.737673 -1.030739 19 6 0 -0.160815 0.737669 -1.030731 20 1 0 0.066086 -1.309994 -1.940502 21 1 0 0.066033 1.309978 -1.940520 22 8 0 -1.822780 -2.217489 0.105055 23 8 0 -1.822768 2.217474 0.105094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442702 0.000000 3 C 2.510521 1.499820 0.000000 4 C 2.893530 2.513128 1.522648 0.000000 5 C 2.389938 2.670585 2.513136 1.499828 0.000000 6 C 1.359403 2.389936 2.893551 2.510509 1.442709 7 H 1.098163 2.204980 3.458841 3.978912 3.412712 8 H 2.191769 1.104754 2.206235 3.504649 3.771720 9 H 3.425509 2.145441 1.124809 2.177854 3.271482 10 H 3.852172 3.271534 2.177852 1.124808 2.145449 11 H 3.379940 3.771728 3.504650 2.206231 1.104757 12 H 2.158597 3.412709 3.978935 3.458827 2.204986 13 H 3.448462 3.272966 2.174445 1.123204 2.152301 14 H 2.966060 2.152298 1.123204 2.174446 3.273038 15 C 4.182178 3.683506 3.483087 2.942881 2.734815 16 O 4.544523 3.621090 3.347004 3.347015 3.621013 17 C 3.793608 2.734913 2.942899 3.483114 3.683441 18 C 2.571502 1.979898 2.749478 3.131459 2.803498 19 C 2.935666 2.803567 3.131448 2.749458 1.979785 20 H 2.718907 2.410503 3.564469 4.085915 3.578676 21 H 3.309719 3.578766 4.085935 3.564482 2.410447 22 O 4.545273 3.294908 3.473994 4.338384 4.764432 23 O 5.166060 4.764477 4.338337 3.473952 3.294805 6 7 8 9 10 6 C 0.000000 7 H 2.158595 0.000000 8 H 3.379936 2.509507 0.000000 9 H 3.852148 4.321924 2.503381 0.000000 10 H 3.425520 4.947917 4.170168 2.284081 0.000000 11 H 2.191770 4.320834 4.869877 4.170114 2.503369 12 H 1.098163 2.540508 4.320829 4.947892 4.321925 13 H 2.965983 4.453679 4.210950 2.906019 1.801276 14 H 3.448567 3.748611 2.577796 1.801273 2.905961 15 C 3.793568 5.123892 4.444223 3.336629 2.434381 16 O 4.544495 5.439214 4.093056 2.773018 2.773100 17 C 4.182157 4.523537 2.940855 2.434328 3.336726 18 C 2.935644 3.248716 2.460723 2.839062 3.380902 19 C 2.571449 3.781824 3.638662 3.380823 2.839118 20 H 3.309656 3.026167 2.568566 3.717749 4.450441 21 H 2.718899 3.976675 4.399618 4.450380 3.717821 22 O 5.166058 5.148476 3.102728 2.711831 4.181422 23 O 4.545220 6.146025 5.587890 4.181319 2.711838 11 12 13 14 15 11 H 0.000000 12 H 2.509507 0.000000 13 H 2.577791 3.748533 0.000000 14 H 4.211002 4.453800 2.276710 0.000000 15 C 2.940760 4.523480 3.964016 4.572067 0.000000 16 O 4.092985 5.439168 4.396008 4.395968 1.407896 17 C 4.444167 5.123854 4.572104 3.964020 2.279837 18 C 3.638608 3.781784 4.207251 3.787114 2.364982 19 C 2.460631 3.248644 3.787072 4.207260 1.493188 20 H 4.399551 3.976596 5.104261 4.482068 3.308477 21 H 2.568516 3.026129 4.482052 5.104319 2.229982 22 O 5.587849 6.146005 5.347304 4.300727 3.406326 23 O 3.102613 5.148404 4.300708 5.347235 1.221506 16 17 18 19 20 16 O 0.000000 17 C 1.407901 0.000000 18 C 2.380210 1.493181 0.000000 19 C 2.380213 2.364982 1.475342 0.000000 20 H 3.306114 2.229986 1.098501 2.252130 0.000000 21 H 3.306094 3.308452 2.252119 1.098505 2.619972 22 O 2.231769 1.221506 2.498400 3.575626 2.928424 23 O 2.231771 3.406330 3.575624 2.498401 4.493914 21 22 23 21 H 0.000000 22 O 4.493887 0.000000 23 O 2.928422 4.434963 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): 1.2328380 0.8924236 0.6803252 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 471.7596749692 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) = -0.712910173462E-01 A.U. after 13 cycles Convg = 0.4391D-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=7.91D-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 0.004023148 0.004462024 -0.003852240 2 6 -0.038009205 0.010526882 -0.022619834 3 6 -0.000076468 -0.000064042 -0.001436914 4 6 -0.000077960 0.000064620 -0.001438895 5 6 -0.038010145 -0.010529352 -0.022621586 6 6 0.004024321 -0.004461889 -0.003851563 7 1 0.001920756 -0.000634948 0.002353025 8 1 -0.000369976 0.000462414 -0.000436016 9 1 0.000271947 0.000144965 0.000898471 10 1 0.000271820 -0.000144948 0.000898069 11 1 -0.000369315 -0.000462441 -0.000435717 12 1 0.001920901 0.000635151 0.002353123 13 1 0.000804242 0.000364634 -0.001291381 14 1 0.000804648 -0.000364366 -0.001291186 15 6 0.002538525 0.000164672 0.001181594 16 8 0.001422936 -0.000000248 -0.005562657 17 6 0.002538460 -0.000164680 0.001181095 18 6 0.031415916 -0.012656783 0.029341368 19 6 0.031418384 0.012658364 0.029344348 20 1 -0.001850255 0.001708017 -0.000517796 21 1 -0.001849939 -0.001707934 -0.000517245 22 8 -0.001380979 0.001109965 -0.000838931 23 8 -0.001381762 -0.001110077 -0.000839134 ------------------------------------------------------------------- Cartesian Forces: Max 0.038010145 RMS 0.011003115 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.32656 # 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 2.385760 -0.677906 -0.668611 2 6 0 1.335457 -1.330653 0.088396 3 6 0 1.031723 -0.761330 1.445722 4 6 0 1.031730 0.761354 1.445705 5 6 0 1.335365 1.330648 0.088335 6 6 0 2.385718 0.677932 -0.668645 7 1 0 3.039842 -1.273668 -1.318477 8 1 0 1.269143 -2.432552 0.026662 9 1 0 0.026534 -1.141353 1.777928 10 1 0 0.026571 1.141390 1.777983 11 1 0 1.269039 2.432549 0.026604 12 1 0 3.039760 1.273707 -1.318538 13 1 0 1.779634 1.140295 2.192236 14 1 0 1.779559 -1.140264 2.192326 15 6 0 -1.354910 1.139979 -0.230660 16 8 0 -2.009027 -0.000010 0.272660 17 6 0 -1.354908 -1.139994 -0.230680 18 6 0 -0.147237 -0.742885 -1.017899 19 6 0 -0.147232 0.742882 -1.017889 20 1 0 0.057565 -1.301621 -1.943045 21 1 0 0.057513 1.301606 -1.943061 22 8 0 -1.823247 -2.217114 0.104745 23 8 0 -1.823235 2.217098 0.104784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449923 0.000000 3 C 2.512127 1.502902 0.000000 4 C 2.893994 2.512176 1.522684 0.000000 5 C 2.389684 2.661301 2.512184 1.502911 0.000000 6 C 1.355839 2.389681 2.894015 2.512114 1.449930 7 H 1.097761 2.210761 3.454826 3.976748 3.415673 8 H 2.192948 1.105617 2.205239 3.503010 3.764287 9 H 3.430202 2.145608 1.124804 2.177403 3.267805 10 H 3.855054 3.267856 2.177401 1.124803 2.145616 11 H 3.377177 3.764296 3.503010 2.205234 1.105621 12 H 2.158452 3.415670 3.976772 3.454812 2.210768 13 H 3.443500 3.275518 2.175507 1.122615 2.158705 14 H 2.960780 2.158702 1.122616 2.175509 3.275590 15 C 4.182000 3.666591 3.481558 2.941021 2.715822 16 O 4.545294 3.604184 3.346916 3.346926 3.604106 17 C 3.794458 2.715921 2.941040 3.481584 3.666525 18 C 2.557792 1.941067 2.731248 3.118019 2.778740 19 C 2.925181 2.778809 3.118007 2.731225 1.940952 20 H 2.726480 2.400126 3.567162 4.085155 3.562038 21 H 3.311107 3.562127 4.085173 3.567171 2.400066 22 O 4.547855 3.280776 3.473957 4.338241 4.750127 23 O 5.166704 4.750173 4.338195 3.473915 3.280673 6 7 8 9 10 6 C 0.000000 7 H 2.158450 0.000000 8 H 3.377174 2.507545 0.000000 9 H 3.855031 4.322644 2.505635 0.000000 10 H 3.430212 4.949785 4.169433 2.282743 0.000000 11 H 2.192948 4.322156 4.865101 4.169380 2.505623 12 H 1.097761 2.547375 4.322152 4.949762 4.322644 13 H 2.960702 4.443023 4.208984 2.907048 1.801343 14 H 3.443606 3.732539 2.573059 1.801339 2.906990 15 C 3.794419 5.130583 4.440140 3.338755 2.437855 16 O 4.545266 5.444722 4.089520 2.777050 2.777130 17 C 4.181979 4.529348 2.936422 2.437804 3.338851 18 C 2.925160 3.244926 2.439716 2.829421 3.376041 19 C 2.557738 3.783420 3.630507 3.375963 2.829473 20 H 3.311046 3.047104 2.574232 3.724553 4.451440 21 H 2.726471 3.989540 4.392242 4.451378 3.724620 22 O 5.166702 5.154152 3.100868 2.716338 4.183431 23 O 4.547802 6.153100 5.584635 4.183330 2.716344 11 12 13 14 15 11 H 0.000000 12 H 2.507543 0.000000 13 H 2.573051 3.732459 0.000000 14 H 4.209035 4.443144 2.280559 0.000000 15 C 2.936330 4.529292 3.961791 4.571133 0.000000 16 O 4.089451 5.444678 4.397615 4.397577 1.407400 17 C 4.440086 5.130545 4.571169 3.961797 2.279973 18 C 3.630455 3.783381 4.190962 3.765102 2.371370 19 C 2.439624 3.244854 3.765057 4.190971 1.495294 20 H 4.392177 3.989462 5.101865 4.482476 3.299812 21 H 2.574181 3.047065 4.482455 5.101921 2.225619 22 O 5.584595 6.153080 5.348884 4.300907 3.406157 23 O 3.100756 5.154080 4.300886 5.348816 1.221490 16 17 18 19 20 16 O 0.000000 17 C 1.407404 0.000000 18 C 2.384045 1.495286 0.000000 19 C 2.384048 2.371371 1.485766 0.000000 20 H 3.297628 2.225624 1.100012 2.253408 0.000000 21 H 3.297607 3.299787 2.253395 1.100017 2.603227 22 O 2.231201 1.221490 2.498537 3.582025 2.927290 23 O 2.231203 3.406161 3.582022 2.498539 4.484685 21 22 23 21 H 0.000000 22 O 4.484658 0.000000 23 O 2.927287 4.434212 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): 1.2360267 0.8950655 0.6813707 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 472.0781385056 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) = -0.788108644144E-01 A.U. after 13 cycles Convg = 0.3166D-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=5.75D-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=5.32D-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 0.003551279 0.003759988 -0.003557738 2 6 -0.041018714 0.011960059 -0.025471637 3 6 -0.000385770 -0.000036240 -0.002331585 4 6 -0.000387322 0.000036791 -0.002333785 5 6 -0.041019846 -0.011962899 -0.025473622 6 6 0.003552298 -0.003759876 -0.003557208 7 1 0.002044173 -0.000703127 0.002642381 8 1 -0.000539738 0.000572121 -0.000548947 9 1 0.000332117 0.000129684 0.001014179 10 1 0.000332009 -0.000129647 0.001013764 11 1 -0.000539126 -0.000572190 -0.000548689 12 1 0.002044295 0.000703355 0.002642470 13 1 0.000942377 0.000412864 -0.001582916 14 1 0.000942789 -0.000412583 -0.001582663 15 6 0.003328345 0.000174963 0.001995879 16 8 0.001401062 -0.000000237 -0.006604999 17 6 0.003328309 -0.000174915 0.001995328 18 6 0.034310913 -0.012590425 0.032547037 19 6 0.034313603 0.012592233 0.032550415 20 1 -0.001640107 0.001845591 -0.000230068 21 1 -0.001639780 -0.001845472 -0.000229492 22 8 -0.001626128 0.001324277 -0.001173975 23 8 -0.001627038 -0.001324313 -0.001174130 ------------------------------------------------------------------- Cartesian Forces: Max 0.041019846 RMS 0.012016790 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.59187 # 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 2.387020 -0.676536 -0.669903 2 6 0 1.319284 -1.325839 0.078194 3 6 0 1.031515 -0.761336 1.444648 4 6 0 1.031522 0.761360 1.444630 5 6 0 1.319190 1.325833 0.078132 6 6 0 2.386978 0.676563 -0.669936 7 1 0 3.049483 -1.277117 -1.306008 8 1 0 1.266287 -2.429829 0.023898 9 1 0 0.028150 -1.140827 1.782766 10 1 0 0.028186 1.140865 1.782818 11 1 0 1.266186 2.429826 0.023841 12 1 0 3.049402 1.277157 -1.306068 13 1 0 1.784248 1.142273 2.184429 14 1 0 1.784175 -1.142241 2.184520 15 6 0 -1.353484 1.140046 -0.229735 16 8 0 -2.008633 -0.000010 0.270623 17 6 0 -1.353482 -1.140061 -0.229755 18 6 0 -0.133659 -0.747647 -1.004875 19 6 0 -0.133653 0.747645 -1.004864 20 1 0 0.050739 -1.293260 -1.943920 21 1 0 0.050688 1.293246 -1.943933 22 8 0 -1.823744 -2.216705 0.104358 23 8 0 -1.823732 2.216689 0.104397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456470 0.000000 3 C 2.513147 1.506210 0.000000 4 C 2.894161 2.511245 1.522696 0.000000 5 C 2.389414 2.651672 2.511254 1.506220 0.000000 6 C 1.353099 2.389410 2.894183 2.513133 1.456477 7 H 1.097354 2.216299 3.450265 3.974112 3.418348 8 H 2.193499 1.106594 2.203977 3.501040 3.756426 9 H 3.434445 2.146350 1.124758 2.177018 3.264502 10 H 3.857834 3.264553 2.177016 1.124757 2.146360 11 H 3.374468 3.756434 3.501039 2.203971 1.106597 12 H 2.158790 3.418345 3.974136 3.450250 2.216306 13 H 3.437821 3.277804 2.176605 1.122049 2.164823 14 H 2.954324 2.164819 1.122050 2.176607 3.277876 15 C 4.181517 3.649533 3.479516 2.938563 2.696755 16 O 4.545772 3.587462 3.346708 3.346717 3.587384 17 C 3.794725 2.696854 2.938583 3.479541 3.649466 18 C 2.543833 1.902206 2.712559 3.104001 2.753724 19 C 2.914495 2.753793 3.103989 2.712534 1.902087 20 H 2.731607 2.387303 3.567528 4.082361 3.543630 21 H 3.310837 3.543718 4.082378 3.567534 2.387239 22 O 4.549960 3.266948 3.473756 4.337942 4.735853 23 O 5.167275 4.735900 4.337897 3.473713 3.266846 6 7 8 9 10 6 C 0.000000 7 H 2.158788 0.000000 8 H 3.374466 2.505431 0.000000 9 H 3.857813 4.322910 2.507613 0.000000 10 H 3.434454 4.951335 4.168519 2.281693 0.000000 11 H 2.193498 4.323202 4.859655 4.168467 2.507601 12 H 1.097353 2.554274 4.323199 4.951313 4.322909 13 H 2.954246 4.431413 4.206672 2.908223 1.801401 14 H 3.437926 3.715237 2.567952 1.801397 2.908166 15 C 3.794686 5.136843 4.435260 3.340876 2.441185 16 O 4.545745 5.449891 4.085339 2.781461 2.781540 17 C 4.181497 4.534667 2.931046 2.441136 3.340971 18 C 2.914476 3.240898 2.418255 2.819878 3.371039 19 C 2.543779 3.784535 3.621398 3.370962 2.819927 20 H 3.310778 3.065887 2.577141 3.729870 4.451298 21 H 2.731596 4.000811 4.383072 4.451236 3.729933 22 O 5.167273 5.159487 3.098417 2.721043 4.185708 23 O 4.549908 6.159883 5.580756 4.185607 2.721048 11 12 13 14 15 11 H 0.000000 12 H 2.505427 0.000000 13 H 2.567941 3.715156 0.000000 14 H 4.206721 4.431534 2.284514 0.000000 15 C 2.930956 4.534611 3.958984 4.569722 0.000000 16 O 4.085272 5.449847 4.399251 4.399214 1.406878 17 C 4.435207 5.136806 4.569757 3.958992 2.280106 18 C 3.621348 3.784498 4.173946 3.742463 2.377435 19 C 2.418164 3.240825 3.742414 4.173955 1.497594 20 H 4.383009 4.000735 5.097072 4.480137 3.291086 21 H 2.577089 3.065846 4.480111 5.097126 2.221181 22 O 5.580717 6.159864 5.350424 4.301003 3.405956 23 O 3.098308 5.159416 4.300980 5.350357 1.221450 16 17 18 19 20 16 O 0.000000 17 C 1.406882 0.000000 18 C 2.387757 1.497587 0.000000 19 C 2.387761 2.377437 1.495292 0.000000 20 H 3.289029 2.221186 1.101591 2.254134 0.000000 21 H 3.289008 3.291061 2.254120 1.101596 2.586506 22 O 2.230597 1.221450 2.498983 3.588056 2.926069 23 O 2.230600 3.405960 3.588053 2.498984 4.475376 21 22 23 21 H 0.000000 22 O 4.475349 0.000000 23 O 2.926065 4.433394 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): 1.2394507 0.8978365 0.6824523 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 472.4256448450 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) = -0.869157747629E-01 A.U. after 12 cycles Convg = 0.8786D-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=4.33D-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=6.60D-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 0.002980210 0.003107874 -0.003169497 2 6 -0.043229457 0.013151412 -0.027808965 3 6 -0.000707937 -0.000007672 -0.003282584 4 6 -0.000709531 0.000008189 -0.003284940 5 6 -0.043230280 -0.013154384 -0.027810814 6 6 0.002981101 -0.003107791 -0.003169106 7 1 0.002105821 -0.000753769 0.002885157 8 1 -0.000709411 0.000671655 -0.000660894 9 1 0.000391491 0.000103184 0.001104499 10 1 0.000391399 -0.000103131 0.001104063 11 1 -0.000708848 -0.000671754 -0.000660673 12 1 0.002105920 0.000754018 0.002885234 13 1 0.001063758 0.000448065 -0.001859643 14 1 0.001064179 -0.000447776 -0.001859347 15 6 0.004145021 0.000172937 0.002839037 16 8 0.001344878 -0.000000224 -0.007580256 17 6 0.004145042 -0.000172850 0.002838449 18 6 0.036497498 -0.012309428 0.035193273 19 6 0.036499958 0.012311250 0.035196662 20 1 -0.001374673 0.001938618 0.000076084 21 1 -0.001374346 -0.001938464 0.000076661 22 8 -0.001835382 0.001521032 -0.001526146 23 8 -0.001836414 -0.001520990 -0.001526255 ------------------------------------------------------------------- Cartesian Forces: Max 0.043230280 RMS 0.012816353 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 = 1.85718 # 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 2.387993 -0.675473 -0.670973 2 6 0 1.303301 -1.320895 0.067776 3 6 0 1.031203 -0.761332 1.443284 4 6 0 1.031208 0.761355 1.443265 5 6 0 1.303208 1.320887 0.067714 6 6 0 2.387951 0.675499 -0.671006 7 1 0 3.058764 -1.280566 -1.293238 8 1 0 1.262876 -2.426833 0.020812 9 1 0 0.029930 -1.140461 1.787686 10 1 0 0.029966 1.140500 1.787737 11 1 0 1.262778 2.426830 0.020757 12 1 0 3.058683 1.280607 -1.293298 13 1 0 1.789105 1.144273 2.175892 14 1 0 1.789033 -1.144240 2.175985 15 6 0 -1.351839 1.140108 -0.228555 16 8 0 -2.008278 -0.000010 0.268440 17 6 0 -1.351838 -1.140123 -0.228575 18 6 0 -0.120129 -0.752033 -0.991688 19 6 0 -0.120122 0.752031 -0.991676 20 1 0 0.045452 -1.284967 -1.943354 21 1 0 0.045403 1.284953 -1.943364 22 8 0 -1.824267 -2.216267 0.103895 23 8 0 -1.824255 2.216251 0.103934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462490 0.000000 3 C 2.513630 1.509692 0.000000 4 C 2.894019 2.510333 1.522687 0.000000 5 C 2.389115 2.641782 2.510342 1.509702 0.000000 6 C 1.350972 2.389112 2.894041 2.513616 1.462498 7 H 1.096943 2.221629 3.445165 3.971004 3.420779 8 H 2.193563 1.107673 2.202497 3.498798 3.748231 9 H 3.438267 2.147584 1.124677 2.176716 3.261561 10 H 3.860480 3.261611 2.176714 1.124676 2.147595 11 H 3.371777 3.748239 3.498797 2.202489 1.107677 12 H 2.159482 3.420775 3.971029 3.445149 2.221637 13 H 3.431441 3.279819 2.177719 1.121506 2.170646 14 H 2.946806 2.170642 1.121507 2.177721 3.279891 15 C 4.180720 3.632371 3.476982 2.935533 2.677635 16 O 4.545982 3.570933 3.346388 3.346396 3.570854 17 C 3.794463 2.677735 2.935554 3.477007 3.632303 18 C 2.529703 1.863390 2.693462 3.089485 2.728592 19 C 2.903663 2.728661 3.089472 2.693434 1.863269 20 H 2.734581 2.372366 3.565839 4.077786 3.523751 21 H 3.309075 3.523839 4.077802 3.565841 2.372298 22 O 4.551660 3.253410 3.473399 4.337497 4.721638 23 O 5.167745 4.721686 4.337453 3.473356 3.253308 6 7 8 9 10 6 C 0.000000 7 H 2.159480 0.000000 8 H 3.371776 2.503172 0.000000 9 H 3.860459 4.322679 2.509332 0.000000 10 H 3.438275 4.952533 4.167487 2.280961 0.000000 11 H 2.193561 4.323995 4.853663 4.167435 2.509320 12 H 1.096943 2.561173 4.323994 4.952512 4.322676 13 H 2.946727 4.418908 4.204056 2.909538 1.801457 14 H 3.431546 3.696797 2.562548 1.801454 2.909483 15 C 3.794425 5.142629 4.429671 3.342979 2.444344 16 O 4.545955 5.454684 4.080593 2.786221 2.786299 17 C 4.180700 4.539453 2.924815 2.444298 3.343073 18 C 2.903644 3.236609 2.396417 2.810394 3.365919 19 C 2.529648 3.785196 3.611508 3.365842 2.810439 20 H 3.309018 3.082648 2.577582 3.733869 4.450187 21 H 2.734568 4.010599 4.372366 4.450125 3.733928 22 O 5.167743 5.164447 3.095431 2.725904 4.188244 23 O 4.551608 6.166336 5.576336 4.188143 2.725908 11 12 13 14 15 11 H 0.000000 12 H 2.503166 0.000000 13 H 2.562534 3.696715 0.000000 14 H 4.204104 4.419029 2.288513 0.000000 15 C 2.924728 4.539397 3.955618 4.567837 0.000000 16 O 4.080527 5.454640 4.400895 4.400859 1.406337 17 C 4.429620 5.142593 4.567872 3.955628 2.280230 18 C 3.611459 3.785160 4.156286 3.719257 2.383207 19 C 2.396327 3.236536 3.719205 4.156295 1.500028 20 H 4.372305 4.010524 5.090159 4.475358 3.282369 21 H 2.577528 3.082606 4.475328 5.090212 2.216718 22 O 5.576298 6.166318 5.351902 4.301016 3.405725 23 O 3.095325 5.164376 4.300991 5.351836 1.221397 16 17 18 19 20 16 O 0.000000 17 C 1.406341 0.000000 18 C 2.391353 1.500021 0.000000 19 C 2.391358 2.383210 1.504063 0.000000 20 H 3.280390 2.216724 1.103225 2.254433 0.000000 21 H 3.280368 3.282343 2.254418 1.103230 2.569921 22 O 2.229962 1.221398 2.499674 3.593769 2.924790 23 O 2.229964 3.405729 3.593765 2.499675 4.466064 21 22 23 21 H 0.000000 22 O 4.466036 0.000000 23 O 2.924785 4.432518 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): 1.2430861 0.9007239 0.6835650 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 472.7996440151 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) = -0.954769358417E-01 A.U. after 12 cycles Convg = 0.7573D-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 91.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002377793 0.002548470 -0.002741213 2 6 -0.044731091 0.014073786 -0.029616557 3 6 -0.001019084 0.000020201 -0.004238150 4 6 -0.001020685 -0.000019717 -0.004240575 5 6 -0.044730876 -0.014076553 -0.029617743 6 6 0.002378614 -0.002548409 -0.002740937 7 1 0.002120848 -0.000791341 0.003089276 8 1 -0.000867823 0.000756027 -0.000766602 9 1 0.000449041 0.000069203 0.001171407 10 1 0.000448959 -0.000069134 0.001170946 11 1 -0.000867300 -0.000756136 -0.000766410 12 1 0.002120924 0.000791602 0.003089330 13 1 0.001167782 0.000471610 -0.002115591 14 1 0.001168219 -0.000471322 -0.002115278 15 6 0.004949803 0.000162392 0.003671462 16 8 0.001276532 -0.000000222 -0.008483745 17 6 0.004949925 -0.000162278 0.003670877 18 6 0.038015520 -0.011916131 0.037298821 19 6 0.038017110 0.011917660 0.037301684 20 1 -0.001093769 0.001998770 0.000371448 21 1 -0.001093459 -0.001998590 0.000372000 22 8 -0.002007924 0.001697463 -0.001882194 23 8 -0.002009058 -0.001697351 -0.001882256 ------------------------------------------------------------------- Cartesian Forces: Max 0.044731091 RMS 0.013414462 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.12250 # 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 2.388718 -0.674636 -0.671850 2 6 0 1.287506 -1.315860 0.057203 3 6 0 1.030797 -0.761318 1.441640 4 6 0 1.030802 0.761342 1.441621 5 6 0 1.287413 1.315851 0.057140 6 6 0 2.388676 0.674663 -0.671883 7 1 0 3.067686 -1.284021 -1.280155 8 1 0 1.258970 -2.423621 0.017422 9 1 0 0.031877 -1.140261 1.792661 10 1 0 0.031913 1.140300 1.792710 11 1 0 1.258874 2.423618 0.017367 12 1 0 3.067605 1.284062 -1.280215 13 1 0 1.794184 1.146277 2.166660 14 1 0 1.794115 -1.146243 2.166754 15 6 0 -1.349981 1.140163 -0.227133 16 8 0 -2.007954 -0.000010 0.266111 17 6 0 -1.349979 -1.140179 -0.227153 18 6 0 -0.106681 -0.756106 -0.978353 19 6 0 -0.106674 0.756105 -0.978340 20 1 0 0.041505 -1.276747 -1.941570 21 1 0 0.041456 1.276733 -1.941578 22 8 0 -1.824811 -2.215801 0.103357 23 8 0 -1.824800 2.215786 0.103395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468113 0.000000 3 C 2.513624 1.513302 0.000000 4 C 2.893567 2.509437 1.522660 0.000000 5 C 2.388795 2.631711 2.509447 1.513313 0.000000 6 C 1.349299 2.388791 2.893589 2.513610 1.468121 7 H 1.096531 2.226787 3.439521 3.967426 3.423020 8 H 2.193257 1.108843 2.200844 3.496340 3.739792 9 H 3.441703 2.149245 1.124568 2.176505 3.258971 10 H 3.862975 3.259021 2.176503 1.124567 2.149256 11 H 3.369087 3.739799 3.496339 2.200836 1.108847 12 H 2.160439 3.423016 3.967451 3.439505 2.226794 13 H 3.424374 3.281562 2.178838 1.120986 2.176154 14 H 2.938305 2.176149 1.120986 2.178839 3.281634 15 C 4.179611 3.615140 3.473980 2.931957 2.658482 16 O 4.545945 3.554597 3.345963 3.345971 3.554519 17 C 3.793724 2.658581 2.931979 3.474004 3.615072 18 C 2.515472 1.824681 2.673995 3.074539 2.703471 19 C 2.892739 2.703539 3.074527 2.673965 1.824559 20 H 2.735715 2.355662 3.562369 4.071670 3.502670 21 H 3.306008 3.502757 4.071684 3.562368 2.355592 22 O 4.553017 3.240146 3.472898 4.336918 4.707510 23 O 5.168103 4.707558 4.336874 3.472855 3.240045 6 7 8 9 10 6 C 0.000000 7 H 2.160437 0.000000 8 H 3.369086 2.500770 0.000000 9 H 3.862956 4.321921 2.510826 0.000000 10 H 3.441710 4.953357 4.166395 2.280561 0.000000 11 H 2.193254 4.324575 4.847239 4.166344 2.510813 12 H 1.096531 2.568083 4.324574 4.953338 4.321916 13 H 2.938225 4.405529 4.201173 2.910989 1.801520 14 H 3.424479 3.677247 2.556893 1.801516 2.910934 15 C 3.793686 5.147942 4.423460 3.345061 2.447324 16 O 4.545919 5.459097 4.075357 2.791315 2.791392 17 C 4.179591 4.543707 2.917817 2.447280 3.345154 18 C 2.892721 3.232087 2.374274 2.800945 3.360707 19 C 2.515417 3.785468 3.600997 3.360632 2.800987 20 H 3.305952 3.097628 2.575887 3.736737 4.448264 21 H 2.735700 4.019081 4.360349 4.448201 3.736792 22 O 5.168100 5.169028 3.091970 2.730903 4.191033 23 O 4.552966 6.172461 5.571457 4.190933 2.730904 11 12 13 14 15 11 H 0.000000 12 H 2.500763 0.000000 13 H 2.556877 3.677164 0.000000 14 H 4.201220 4.405650 2.292520 0.000000 15 C 2.917732 4.543650 3.951716 4.565488 0.000000 16 O 4.075292 5.459054 4.402535 4.402502 1.405778 17 C 4.423409 5.147906 4.565522 3.951728 2.280342 18 C 3.600950 3.785433 4.138050 3.695528 2.388716 19 C 2.374185 3.232014 3.695473 4.138060 1.502540 20 H 4.360289 4.019007 5.081386 4.468444 3.273680 21 H 2.575832 3.097585 4.468411 5.081438 2.212255 22 O 5.571420 6.172443 5.353309 4.300952 3.405464 23 O 3.091866 5.168957 4.300925 5.353245 1.221338 16 17 18 19 20 16 O 0.000000 17 C 1.405783 0.000000 18 C 2.394830 1.502532 0.000000 19 C 2.394835 2.388719 1.512210 0.000000 20 H 3.271726 2.212262 1.104904 2.254385 0.000000 21 H 3.271704 3.273654 2.254370 1.104909 2.553480 22 O 2.229296 1.221338 2.500555 3.599207 2.923471 23 O 2.229299 3.405469 3.599202 2.500556 4.456766 21 22 23 21 H 0.000000 22 O 4.456738 0.000000 23 O 2.923465 4.431588 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): 1.2469104 0.9037153 0.6847033 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 473.1976988195 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) = -0.104359274299 A.U. after 12 cycles Convg = 0.8035D-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 0.001779954 0.002079296 -0.002296973 2 6 -0.045445888 0.014666681 -0.030808156 3 6 -0.001301415 0.000046559 -0.005157194 4 6 -0.001302975 -0.000046106 -0.005159566 5 6 -0.045443715 -0.014668796 -0.030808006 6 6 0.001780782 -0.002079250 -0.002296791 7 1 0.002099110 -0.000818205 0.003258504 8 1 -0.001007562 0.000820308 -0.000861949 9 1 0.000504070 0.000030572 0.001216390 10 1 0.000503992 -0.000030487 0.001215896 11 1 -0.001007062 -0.000820400 -0.000861775 12 1 0.002099173 0.000818470 0.003258532 13 1 0.001254223 0.000484229 -0.002345274 14 1 0.001254679 -0.000483951 -0.002344978 15 6 0.005707957 0.000147889 0.004468302 16 8 0.001206701 -0.000000231 -0.009308851 17 6 0.005708239 -0.000147785 0.004467789 18 6 0.038773200 -0.011417004 0.038774501 19 6 0.038773131 0.011417852 0.038776145 20 1 -0.000822465 0.002032904 0.000637940 21 1 -0.000822193 -0.002032719 0.000638429 22 8 -0.002145358 0.001850460 -0.002231458 23 8 -0.002146580 -0.001850285 -0.002231458 ------------------------------------------------------------------- Cartesian Forces: Max 0.045445888 RMS 0.013778623 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.38783 # 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 2.389227 -0.673968 -0.672556 2 6 0 1.271898 -1.310774 0.046525 3 6 0 1.030308 -0.761296 1.439722 4 6 0 1.030313 0.761320 1.439702 5 6 0 1.271806 1.310765 0.046462 6 6 0 2.389185 0.673995 -0.672589 7 1 0 3.076298 -1.287502 -1.266681 8 1 0 1.254612 -2.420245 0.013730 9 1 0 0.034006 -1.140229 1.797690 10 1 0 0.034042 1.140268 1.797737 11 1 0 1.254517 2.420241 0.013676 12 1 0 3.076217 1.287545 -1.266740 13 1 0 1.799494 1.148276 2.156722 14 1 0 1.799427 -1.148240 2.156817 15 6 0 -1.347908 1.140214 -0.225471 16 8 0 -2.007655 -0.000010 0.263621 17 6 0 -1.347906 -1.140229 -0.225492 18 6 0 -0.093357 -0.759915 -0.964875 19 6 0 -0.093350 0.759914 -0.964862 20 1 0 0.038682 -1.268556 -1.938763 21 1 0 0.038634 1.268544 -1.938769 22 8 0 -1.825377 -2.215309 0.102740 23 8 0 -1.825366 2.215293 0.102779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473439 0.000000 3 C 2.513166 1.517001 0.000000 4 C 2.892807 2.508561 1.522615 0.000000 5 C 2.388469 2.621540 2.508572 1.517012 0.000000 6 C 1.347963 2.388465 2.892829 2.513152 1.473447 7 H 1.096118 2.231794 3.433305 3.963361 3.425132 8 H 2.192675 1.110090 2.199063 3.493717 3.731194 9 H 3.444790 2.151289 1.124433 2.176389 3.256735 10 H 3.865320 3.256784 2.176388 1.124432 2.151301 11 H 3.366395 3.731201 3.493716 2.199054 1.110095 12 H 2.161607 3.425127 3.963386 3.433288 2.231801 13 H 3.416603 3.283020 2.179954 1.120488 2.181297 14 H 2.928848 2.181293 1.120489 2.179956 3.283092 15 C 4.178196 3.597876 3.470521 2.927848 2.639307 16 O 4.545681 3.538460 3.345443 3.345450 3.538383 17 C 3.792549 2.639404 2.927871 3.470545 3.597809 18 C 2.501212 1.786140 2.654188 3.059212 2.678468 19 C 2.881779 2.678536 3.059201 2.654157 1.786020 20 H 2.735302 2.337514 3.557358 4.064204 3.480605 21 H 3.301808 3.480691 4.064218 3.557354 2.337443 22 O 4.554086 3.227144 3.472264 4.336214 4.693497 23 O 5.168343 4.693545 4.336171 3.472219 3.227045 6 7 8 9 10 6 C 0.000000 7 H 2.161605 0.000000 8 H 3.366394 2.498219 0.000000 9 H 3.865301 4.320601 2.512137 0.000000 10 H 3.444797 4.953791 4.165300 2.280496 0.000000 11 H 2.192672 4.324992 4.840487 4.165249 2.512124 12 H 1.096117 2.575048 4.324993 4.953773 4.320595 13 H 2.928768 4.391233 4.198054 2.912577 1.801599 14 H 3.416708 3.656519 2.551008 1.801596 2.912523 15 C 3.792512 5.152817 4.416695 3.347131 2.450134 16 O 4.545654 5.463152 4.069689 2.796756 2.796832 17 C 4.178176 4.547455 2.910115 2.450091 3.347223 18 C 2.881761 3.227405 2.351889 2.791528 3.355436 19 C 2.501158 3.785456 3.589994 3.355362 2.791568 20 H 3.301752 3.111136 2.572373 3.738659 4.445659 21 H 2.735286 4.026471 4.347185 4.445597 3.738711 22 O 5.168341 5.173254 3.088082 2.736048 4.194085 23 O 4.554036 6.178293 5.566185 4.193986 2.736049 11 12 13 14 15 11 H 0.000000 12 H 2.498211 0.000000 13 H 2.550989 3.656435 0.000000 14 H 4.198100 4.391354 2.296516 0.000000 15 C 2.910031 4.547398 3.947284 4.562678 0.000000 16 O 4.069626 5.463109 4.404177 4.404145 1.405200 17 C 4.416646 5.152781 4.562711 3.947298 2.280443 18 C 3.589948 3.785422 4.119278 3.671292 2.393973 19 C 2.351802 3.227334 3.671236 4.119288 1.505072 20 H 4.347126 4.026399 5.070950 4.459650 3.264992 21 H 2.572318 3.111092 4.459613 5.071002 2.207795 22 O 5.566148 6.178275 5.354647 4.300822 3.405177 23 O 3.087981 5.173182 4.300793 5.354583 1.221274 16 17 18 19 20 16 O 0.000000 17 C 1.405204 0.000000 18 C 2.398165 1.505065 0.000000 19 C 2.398169 2.393976 1.519829 0.000000 20 H 3.263004 2.207803 1.106620 2.254020 0.000000 21 H 3.262982 3.264966 2.254005 1.106625 2.537100 22 O 2.228600 1.221274 2.501573 3.604392 2.922121 23 O 2.228602 3.405181 3.604387 2.501572 4.447446 21 22 23 21 H 0.000000 22 O 4.447418 0.000000 23 O 2.922114 4.430602 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): 1.2509080 0.9068007 0.6858614 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 473.6179911772 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) = -0.113396196412 A.U. after 12 cycles Convg = 0.6427D-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=5.56D-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=9.73D-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 0.001208325 0.001683552 -0.001844099 2 6 -0.045175977 0.014837549 -0.031235573 3 6 -0.001537857 0.000070307 -0.006002843 4 6 -0.001539303 -0.000069871 -0.006005013 5 6 -0.045170816 -0.014838493 -0.031233345 6 6 0.001209271 -0.001683505 -0.001843983 7 1 0.002046333 -0.000834475 0.003392285 8 1 -0.001122747 0.000858384 -0.000943214 9 1 0.000555967 -0.000010728 0.001239710 10 1 0.000555888 0.000010827 0.001239174 11 1 -0.001122245 -0.000858424 -0.000943042 12 1 0.002046395 0.000834735 0.003392282 13 1 0.001322359 0.000485368 -0.002541719 14 1 0.001322844 -0.000485115 -0.002541487 15 6 0.006384177 0.000134208 0.005211795 16 8 0.001134941 -0.000000267 -0.010042856 17 6 0.006384701 -0.000134159 0.005211448 18 6 0.038577645 -0.010759652 0.039446612 19 6 0.038575062 0.010759377 0.039446285 20 1 -0.000576459 0.002042679 0.000862464 21 1 -0.000576246 -0.002042516 0.000862846 22 8 -0.002250491 0.001974907 -0.002563896 23 8 -0.002251767 -0.001974686 -0.002563831 ------------------------------------------------------------------- Cartesian Forces: Max 0.045175977 RMS 0.013843645 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= -0.0026635873 Current lowest Hessian eigenvalue = 0.0002881082 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65316 # 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 2.389546 -0.673426 -0.673107 2 6 0 1.256486 -1.305683 0.035782 3 6 0 1.029746 -0.761266 1.437517 4 6 0 1.029750 0.761290 1.437496 5 6 0 1.256397 1.305674 0.035721 6 6 0 2.389506 0.673453 -0.673140 7 1 0 3.084691 -1.291050 -1.252656 8 1 0 1.249815 -2.416753 0.009719 9 1 0 0.036350 -1.140370 1.802802 10 1 0 0.036385 1.140410 1.802846 11 1 0 1.249723 2.416749 0.009665 12 1 0 3.084611 1.291094 -1.252716 13 1 0 1.805083 1.150267 2.146007 14 1 0 1.805017 -1.150230 2.146103 15 6 0 -1.345609 1.140260 -0.223554 16 8 0 -2.007373 -0.000010 0.260941 17 6 0 -1.345607 -1.140276 -0.223575 18 6 0 -0.080208 -0.763487 -0.951249 19 6 0 -0.080202 0.763485 -0.951236 20 1 0 0.036779 -1.260313 -1.935090 21 1 0 0.036732 1.260302 -1.935095 22 8 0 -1.825970 -2.214785 0.102036 23 8 0 -1.825960 2.214770 0.102075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478546 0.000000 3 C 2.512271 1.520744 0.000000 4 C 2.891730 2.507706 1.522556 0.000000 5 C 2.388158 2.611356 2.507716 1.520755 0.000000 6 C 1.346879 2.388154 2.891753 2.512257 1.478554 7 H 1.095702 2.236654 3.426442 3.958763 3.427178 8 H 2.191900 1.111396 2.197197 3.490978 3.722523 9 H 3.447564 2.153699 1.124272 2.176374 3.254876 10 H 3.867520 3.254924 2.176373 1.124271 2.153712 11 H 3.363712 3.722529 3.490978 2.197187 1.111401 12 H 2.162961 3.427173 3.958789 3.426425 2.236660 13 H 3.408058 3.284158 2.181069 1.120014 2.185982 14 H 2.918383 2.185979 1.120015 2.181071 3.284229 15 C 4.176475 3.580613 3.466593 2.923189 2.620118 16 O 4.545200 3.522536 3.344837 3.344843 3.522461 17 C 3.790962 2.620212 2.923212 3.466616 3.580548 18 C 2.486998 1.747844 2.634047 3.043526 2.653685 19 C 2.870841 2.653751 3.043516 2.634016 1.747727 20 H 2.733597 2.318207 3.550987 4.055516 3.457724 21 H 3.296612 3.457807 4.055530 3.550981 2.318136 22 O 4.554911 3.214404 3.471504 4.335391 4.679639 23 O 5.168469 4.679685 4.335348 3.471459 3.214309 6 7 8 9 10 6 C 0.000000 7 H 2.162960 0.000000 8 H 3.363712 2.495509 0.000000 9 H 3.867503 4.318670 2.513324 0.000000 10 H 3.447569 4.953813 4.164267 2.280780 0.000000 11 H 2.191896 4.325314 4.833501 4.164218 2.513310 12 H 1.095701 2.582145 4.325315 4.953797 4.318663 13 H 2.918303 4.375882 4.194720 2.914313 1.801707 14 H 3.408163 3.634413 2.544890 1.801704 2.914260 15 C 3.790926 5.157313 4.409420 3.349209 2.452795 16 O 4.545174 5.466889 4.063623 2.802599 2.802673 17 C 4.176456 4.550745 2.901730 2.452754 3.349300 18 C 2.870823 3.222693 2.329315 2.782161 3.350142 19 C 2.486946 3.785303 3.578588 3.350071 2.782199 20 H 3.296558 3.123528 2.567312 3.739816 4.442481 21 H 2.733581 4.033010 4.332967 4.442420 3.739864 22 O 5.168467 5.177168 3.083792 2.741388 4.197434 23 O 4.554862 6.183895 5.560569 4.197336 2.741387 11 12 13 14 15 11 H 0.000000 12 H 2.495499 0.000000 13 H 2.544869 3.634329 0.000000 14 H 4.194765 4.376002 2.300497 0.000000 15 C 2.901648 4.550689 3.942306 4.559393 0.000000 16 O 4.063563 5.466846 4.405841 4.405810 1.404594 17 C 4.409372 5.157278 4.559424 3.942322 2.280536 18 C 3.578543 3.785269 4.099971 3.646536 2.398965 19 C 2.329230 3.222624 3.646480 4.099983 1.507559 20 H 4.332908 4.032939 5.058967 4.449148 3.256241 21 H 2.567258 3.123484 4.449109 5.059019 2.203327 22 O 5.560533 6.183878 5.355925 4.300646 3.404862 23 O 3.083693 5.177097 4.300615 5.355863 1.221205 16 17 18 19 20 16 O 0.000000 17 C 1.404598 0.000000 18 C 2.401305 1.507552 0.000000 19 C 2.401309 2.398967 1.526972 0.000000 20 H 3.254147 2.203334 1.108362 2.253312 0.000000 21 H 3.254124 3.256215 2.253297 1.108368 2.520615 22 O 2.227866 1.221205 2.502671 3.609319 2.920742 23 O 2.227869 3.404867 3.609315 2.502671 4.438022 21 22 23 21 H 0.000000 22 O 4.437994 0.000000 23 O 2.920735 4.429555 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): 1.2550742 0.9099745 0.6870334 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 474.0596222723 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) = -0.122372288304 A.U. after 12 cycles Convg = 0.5331D-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=3.76D-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=6.44D-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 0.000681090 0.001342942 -0.001380611 2 6 -0.043645292 0.014468410 -0.030705856 3 6 -0.001707754 0.000089330 -0.006736317 4 6 -0.001708994 -0.000088888 -0.006738099 5 6 -0.043636238 -0.014467668 -0.030700908 6 6 0.000682293 -0.001342874 -0.001380513 7 1 0.001965109 -0.000837863 0.003485449 8 1 -0.001207130 0.000862312 -0.001006314 9 1 0.000603939 -0.000053300 0.001239973 10 1 0.000603850 0.000053412 0.001239388 11 1 -0.001206594 -0.000862264 -0.001006123 12 1 0.001965191 0.000838100 0.003485405 13 1 0.001370292 0.000472847 -0.002694724 14 1 0.001370813 -0.000472639 -0.002694614 15 6 0.006937063 0.000126408 0.005885166 16 8 0.001049655 -0.000000331 -0.010662961 17 6 0.006937923 -0.000126470 0.005885090 18 6 0.037169038 -0.009859431 0.039079688 19 6 0.037163266 0.009857620 0.039076728 20 1 -0.000366518 0.002024802 0.001033054 21 1 -0.000366387 -0.002024695 0.001033282 22 8 -0.002326662 0.002062255 -0.002868163 23 8 -0.002327954 -0.002062018 -0.002868019 ------------------------------------------------------------------- Cartesian Forces: Max 0.043645292 RMS 0.013523159 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91849 # 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 2.389698 -0.672981 -0.673508 2 6 0 1.241299 -1.300640 0.025015 3 6 0 1.029116 -0.761229 1.434991 4 6 0 1.029120 0.761254 1.434970 5 6 0 1.241213 1.300632 0.024956 6 6 0 2.389658 0.673007 -0.673541 7 1 0 3.093008 -1.294720 -1.237814 8 1 0 1.244558 -2.413197 0.005335 9 1 0 0.038971 -1.140701 1.808056 10 1 0 0.039006 1.140741 1.808098 11 1 0 1.244468 2.413193 0.005282 12 1 0 3.092928 1.294765 -1.237874 13 1 0 1.811047 1.152246 2.134361 14 1 0 1.810984 -1.152208 2.134456 15 6 0 -1.343054 1.140308 -0.221338 16 8 0 -2.007110 -0.000010 0.258012 17 6 0 -1.343051 -1.140323 -0.221359 18 6 0 -0.067311 -0.766819 -0.937456 19 6 0 -0.067308 0.766816 -0.937445 20 1 0 0.035604 -1.251897 -1.930666 21 1 0 0.035558 1.251885 -1.930671 22 8 0 -1.826603 -2.214225 0.101230 23 8 0 -1.826593 2.214210 0.101269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483480 0.000000 3 C 2.510924 1.524473 0.000000 4 C 2.890308 2.506870 1.522483 0.000000 5 C 2.387889 2.601272 2.506882 1.524484 0.000000 6 C 1.345988 2.387884 2.890331 2.510909 1.483487 7 H 1.095284 2.241339 3.418793 3.953534 3.429225 8 H 2.191010 1.112735 2.195297 3.488180 3.713882 9 H 3.450049 2.156480 1.124084 2.176470 3.253450 10 H 3.869587 3.253496 2.176469 1.124082 2.156493 11 H 3.361068 3.713887 3.488180 2.195287 1.112740 12 H 2.164501 3.429220 3.953561 3.418777 2.241344 13 H 3.398590 3.284906 2.182182 1.119568 2.190050 14 H 2.906756 2.190049 1.119568 2.182184 3.284974 15 C 4.174435 3.563397 3.462147 2.917918 2.600923 16 O 4.544506 3.506862 3.344159 3.344166 3.506792 17 C 3.788966 2.601012 2.917942 3.462169 3.563335 18 C 2.472927 1.709905 2.613558 3.027469 2.629225 19 C 2.859993 2.629288 3.027461 2.613530 1.709796 20 H 2.730815 2.297991 3.543370 4.045658 3.434145 21 H 3.290523 3.434225 4.045672 3.543363 2.297924 22 O 4.555530 3.201947 3.470627 4.334454 4.665998 23 O 5.168487 4.666042 4.334412 3.470582 3.201856 6 7 8 9 10 6 C 0.000000 7 H 2.164499 0.000000 8 H 3.361068 2.492624 0.000000 9 H 3.869572 4.316038 2.514455 0.000000 10 H 3.450053 4.953381 4.163386 2.281443 0.000000 11 H 2.191006 4.325623 4.826390 4.163338 2.514441 12 H 1.095283 2.589486 4.325624 4.953367 4.316029 13 H 2.906677 4.359201 4.191186 2.916219 1.801863 14 H 3.398694 3.610554 2.538520 1.801860 2.916168 15 C 3.788930 5.161515 4.401649 3.351333 2.455341 16 O 4.544481 5.470372 4.057173 2.808961 2.809034 17 C 4.174416 4.553640 2.892631 2.455302 3.351422 18 C 2.859973 3.218154 2.306603 2.772890 3.344870 19 C 2.472878 3.785202 3.566835 3.344801 2.772927 20 H 3.290469 3.135219 2.560915 3.740376 4.438815 21 H 2.730799 4.038967 4.317711 4.438756 3.740421 22 O 5.168485 5.180840 3.079093 2.747012 4.201154 23 O 4.555481 6.189363 5.554643 4.201057 2.747009 11 12 13 14 15 11 H 0.000000 12 H 2.492614 0.000000 13 H 2.538498 3.610471 0.000000 14 H 4.191230 4.359320 2.304454 0.000000 15 C 2.892553 4.553585 3.936726 4.555584 0.000000 16 O 4.057115 5.470330 4.407573 4.407544 1.403949 17 C 4.401602 5.161480 4.555614 3.936742 2.280632 18 C 3.566791 3.785168 4.080085 3.621210 2.403638 19 C 2.306523 3.218087 3.621155 4.080100 1.509911 20 H 4.317654 4.038896 5.045448 4.437018 3.247329 21 H 2.560862 3.135175 4.436977 5.045499 2.198826 22 O 5.554610 6.189346 5.357168 4.300456 3.404521 23 O 3.078997 5.180769 4.300425 5.357106 1.221127 16 17 18 19 20 16 O 0.000000 17 C 1.403953 0.000000 18 C 2.404154 1.509905 0.000000 19 C 2.404156 2.403639 1.533635 0.000000 20 H 3.245028 2.198834 1.110117 2.252173 0.000000 21 H 3.245006 3.247302 2.252160 1.110122 2.503782 22 O 2.227086 1.221127 2.503790 3.613941 2.919331 23 O 2.227089 3.404526 3.613939 2.503789 4.428367 21 22 23 21 H 0.000000 22 O 4.428339 0.000000 23 O 2.919324 4.428436 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): 1.2594182 0.9132357 0.6882123 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 474.5227819719 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) = -0.131013725564 A.U. after 12 cycles Convg = 0.5055D-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=9.04D-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 0.000219889 0.001041586 -0.000898837 2 6 -0.040542041 0.013427899 -0.029006371 3 6 -0.001782660 0.000099670 -0.007310615 4 6 -0.001783589 -0.000099186 -0.007311816 5 6 -0.040528657 -0.013425097 -0.028998408 6 6 0.000221512 -0.001041467 -0.000898708 7 1 0.001855504 -0.000823218 0.003527289 8 1 -0.001252397 0.000822368 -0.001045937 9 1 0.000646729 -0.000095947 0.001213704 10 1 0.000646620 0.000096071 0.001213064 11 1 -0.001251796 -0.000822198 -0.001045709 12 1 0.001855634 0.000823413 0.003527199 13 1 0.001394128 0.000442544 -0.002788905 14 1 0.001394693 -0.000442403 -0.002788984 15 6 0.007312449 0.000130053 0.006466952 16 8 0.000926343 -0.000000434 -0.011131027 17 6 0.007313724 -0.000130290 0.006467280 18 6 0.034261462 -0.008621844 0.037400218 19 6 0.034252307 0.008618267 0.037394311 20 1 -0.000201796 0.001971196 0.001136776 21 1 -0.000201765 -0.001971189 0.001136807 22 8 -0.002377515 0.002098561 -0.003129257 23 8 -0.002378778 -0.002098354 -0.003129025 ------------------------------------------------------------------- Cartesian Forces: Max 0.040542041 RMS 0.012722218 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18382 # 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 2.389699 -0.672611 -0.673747 2 6 0 1.226399 -1.295729 0.014264 3 6 0 1.028431 -0.761188 1.432072 4 6 0 1.028434 0.761212 1.432050 5 6 0 1.226320 1.295722 0.014209 6 6 0 2.389659 0.672637 -0.673780 7 1 0 3.101464 -1.298587 -1.221717 8 1 0 1.238771 -2.409651 0.000475 9 1 0 0.041983 -1.141258 1.813554 10 1 0 0.042017 1.141299 1.813593 11 1 0 1.238684 2.409649 0.000423 12 1 0 3.101385 1.298633 -1.221778 13 1 0 1.817562 1.154200 2.121508 14 1 0 1.817502 -1.154162 2.121603 15 6 0 -1.340187 1.140365 -0.218735 16 8 0 -2.006871 -0.000010 0.254733 17 6 0 -1.340184 -1.140380 -0.218756 18 6 0 -0.054795 -0.769874 -0.923466 19 6 0 -0.054796 0.769869 -0.923458 20 1 0 0.034969 -1.243135 -1.925568 21 1 0 0.034923 1.243123 -1.925573 22 8 0 -1.827300 -2.213619 0.100290 23 8 0 -1.827290 2.213604 0.100329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488254 0.000000 3 C 2.509057 1.528104 0.000000 4 C 2.888472 2.506055 1.522400 0.000000 5 C 2.387690 2.591450 2.506067 1.528114 0.000000 6 C 1.345248 2.387685 2.888496 2.509043 1.488261 7 H 1.094864 2.245779 3.410111 3.947494 3.431343 8 H 2.190096 1.114076 2.193432 3.485401 3.705419 9 H 3.452255 2.159664 1.123860 2.176701 3.252563 10 H 3.871529 3.252606 2.176701 1.123859 2.159676 11 H 3.358521 3.705424 3.485402 2.193422 1.114081 12 H 2.166249 3.431338 3.947520 3.410095 2.245783 13 H 3.387924 3.285133 2.183291 1.119158 2.193241 14 H 2.893662 2.193244 1.119158 2.183293 3.285199 15 C 4.172045 3.546294 3.457082 2.911909 2.581735 16 O 4.543599 3.491526 3.343438 3.343444 3.491461 17 C 3.786535 2.581817 2.911933 3.457103 3.546238 18 C 2.459140 1.672519 2.592684 3.010991 2.605221 19 C 2.849326 2.605279 3.010986 2.592659 1.672423 20 H 2.727142 2.277108 3.534542 4.034598 3.409963 21 H 3.283606 3.410037 4.034612 3.534535 2.277048 22 O 4.555976 3.189828 3.469640 4.333408 4.652685 23 O 5.168406 4.652724 4.333367 3.469595 3.189743 6 7 8 9 10 6 C 0.000000 7 H 2.166247 0.000000 8 H 3.358521 2.489546 0.000000 9 H 3.871515 4.312546 2.515627 0.000000 10 H 3.452258 4.952410 4.162795 2.282557 0.000000 11 H 2.190092 4.326036 4.819300 4.162749 2.515613 12 H 1.094864 2.597220 4.326038 4.952398 4.312535 13 H 2.893585 4.340706 4.187459 2.918329 1.802093 14 H 3.388027 3.584300 2.531870 1.802090 2.918280 15 C 3.786500 5.165532 4.393368 3.353564 2.457813 16 O 4.543574 5.473691 4.050334 2.816056 2.816127 17 C 4.172026 4.556226 2.882727 2.457777 3.353651 18 C 2.849304 3.214103 2.283823 2.763796 3.339677 19 C 2.459096 3.785426 3.554760 3.339612 2.763834 20 H 3.283553 3.146724 2.553339 3.740516 4.434738 21 H 2.727127 4.044673 4.301356 4.434681 3.740559 22 O 5.168404 5.184371 3.073952 2.753080 4.205381 23 O 4.555928 6.194829 5.548440 4.205285 2.753075 11 12 13 14 15 11 H 0.000000 12 H 2.489535 0.000000 13 H 2.531847 3.584219 0.000000 14 H 4.187503 4.340824 2.308362 0.000000 15 C 2.882653 4.556172 3.930433 4.551157 0.000000 16 O 4.050279 5.473650 4.409460 4.409433 1.403245 17 C 4.393325 5.165498 4.551186 3.930451 2.280744 18 C 3.554718 3.785390 4.059513 3.595221 2.407880 19 C 2.283752 3.214042 3.595171 4.059531 1.511995 20 H 4.301302 4.044602 5.030276 4.423226 3.238117 21 H 2.553289 3.146680 4.423186 5.030327 2.194261 22 O 5.548409 6.194813 5.358409 4.300318 3.404154 23 O 3.073860 5.184301 4.300285 5.358349 1.221030 16 17 18 19 20 16 O 0.000000 17 C 1.403249 0.000000 18 C 2.406542 1.511991 0.000000 19 C 2.406542 2.407878 1.539743 0.000000 20 H 3.235458 2.194268 1.111865 2.250438 0.000000 21 H 3.235435 3.238091 2.250427 1.111869 2.486258 22 O 2.226244 1.221030 2.504846 3.618153 2.917874 23 O 2.226248 3.404159 3.618154 2.504844 4.418293 21 22 23 21 H 0.000000 22 O 4.418265 0.000000 23 O 2.917867 4.427223 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): 1.2639678 0.9165888 0.6893882 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 475.0087907277 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) = -0.138987838000 A.U. after 12 cycles Convg = 0.4118D-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=7.85D-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 -0.000144122 0.000766157 -0.000386705 2 6 -0.035573120 0.011591941 -0.025942598 3 6 -0.001720736 0.000094509 -0.007662197 4 6 -0.001721249 -0.000093942 -0.007662635 5 6 -0.035555888 -0.011587049 -0.025931995 6 6 -0.000141908 -0.000765958 -0.000386475 7 1 0.001714980 -0.000781386 0.003499423 8 1 -0.001246374 0.000727838 -0.001054493 9 1 0.000682205 -0.000137165 0.001154600 10 1 0.000682067 0.000137297 0.001153907 11 1 -0.001245680 -0.000727529 -0.001054213 12 1 0.001715196 0.000781513 0.003499287 13 1 0.001386680 0.000387995 -0.002800802 14 1 0.001387293 -0.000387940 -0.002801136 15 6 0.007433689 0.000151252 0.006923409 16 8 0.000722658 -0.000000573 -0.011384066 17 6 0.007435420 -0.000151732 0.006924268 18 6 0.029600589 -0.006968698 0.034126287 19 6 0.029588738 0.006963497 0.034117775 20 1 -0.000092292 0.001868485 0.001158833 21 1 -0.000092368 -0.001868619 0.001158648 22 8 -0.002407297 0.002061049 -0.003324725 23 8 -0.002408480 -0.002060940 -0.003324399 ------------------------------------------------------------------- Cartesian Forces: Max 0.035573120 RMS 0.011354602 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44913 # 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 2.389562 -0.672304 -0.673779 2 6 0 1.211929 -1.291089 0.003590 3 6 0 1.027712 -0.761147 1.428621 4 6 0 1.027716 0.761172 1.428599 5 6 0 1.211858 1.291084 0.003540 6 6 0 2.389524 0.672330 -0.673812 7 1 0 3.110401 -1.302747 -1.203642 8 1 0 1.232327 -2.406243 -0.005050 9 1 0 0.045589 -1.142116 1.819458 10 1 0 0.045623 1.142157 1.819493 11 1 0 1.232244 2.406243 -0.005100 12 1 0 3.110323 1.302793 -1.203703 13 1 0 1.824932 1.156080 2.106989 14 1 0 1.824875 -1.156042 2.107082 15 6 0 -1.336913 1.140444 -0.215576 16 8 0 -2.006691 -0.000010 0.250929 17 6 0 -1.336909 -1.140459 -0.215596 18 6 0 -0.042890 -0.772557 -0.909237 19 6 0 -0.042897 0.772550 -0.909233 20 1 0 0.034645 -1.233783 -1.919843 21 1 0 0.034598 1.233770 -1.919849 22 8 0 -1.828110 -2.212954 0.099159 23 8 0 -1.828101 2.212939 0.099198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492831 0.000000 3 C 2.506514 1.531498 0.000000 4 C 2.886083 2.505266 1.522319 0.000000 5 C 2.387602 2.582173 2.505278 1.531506 0.000000 6 C 1.344634 2.387597 2.886107 2.506501 1.492836 7 H 1.094450 2.249831 3.399960 3.940308 3.433615 8 H 2.189278 1.115375 2.191717 3.482777 3.697394 9 H 3.454152 2.163312 1.123591 2.177119 3.252415 10 H 3.873335 3.252454 2.177119 1.123590 2.163324 11 H 3.356183 3.697398 3.482779 2.191708 1.115379 12 H 2.168253 3.433610 3.940336 3.399944 2.249832 13 H 3.375570 3.284615 2.184377 1.118803 2.195128 14 H 2.878552 2.195135 1.118802 2.184379 3.284677 15 C 4.169248 3.529445 3.451215 2.904932 2.562604 16 O 4.542478 3.476719 3.342737 3.342743 3.476663 17 C 3.783608 2.562676 2.904955 3.451236 3.529396 18 C 2.445877 1.636061 2.571361 2.993994 2.581892 19 C 2.838996 2.581945 2.993993 2.571342 1.635983 20 H 2.722787 2.255853 3.524454 4.022201 3.385290 21 H 3.275922 3.385356 4.022216 3.524449 2.255804 22 O 4.556292 3.178176 3.468564 4.332271 4.639917 23 O 5.168249 4.639949 4.332230 3.468518 3.178099 6 7 8 9 10 6 C 0.000000 7 H 2.168251 0.000000 8 H 3.356183 2.486259 0.000000 9 H 3.873324 4.307900 2.516982 0.000000 10 H 3.454154 4.950733 4.162736 2.284272 0.000000 11 H 2.189275 4.326728 4.812486 4.162693 2.516968 12 H 1.094449 2.605540 4.326729 4.950725 4.307889 13 H 2.878478 4.319553 4.183544 2.920691 1.802440 14 H 3.375669 3.554573 2.524919 1.802437 2.920644 15 C 3.783575 5.169531 4.384553 3.356003 2.460267 16 O 4.542455 5.477000 4.043108 2.824277 2.824346 17 C 4.169229 4.558633 2.871849 2.460234 3.356087 18 C 2.838972 3.211077 2.261120 2.755028 3.334656 19 C 2.445841 3.786399 3.542382 3.334596 2.755067 20 H 3.275869 3.158793 2.544707 3.740441 4.430333 21 H 2.722774 4.050609 4.283773 4.430279 3.740481 22 O 5.168248 5.187933 3.068305 2.759868 4.210367 23 O 4.556246 6.200502 5.542015 4.210273 2.759860 11 12 13 14 15 11 H 0.000000 12 H 2.486248 0.000000 13 H 2.524898 3.554496 0.000000 14 H 4.183587 4.319669 2.312122 0.000000 15 C 2.871780 4.558581 3.923241 4.545931 0.000000 16 O 4.043057 5.476959 4.411671 4.411644 1.402450 17 C 4.384513 5.169498 4.545958 3.923258 2.280903 18 C 3.542344 3.786362 4.038071 3.568443 2.411480 19 C 2.261060 3.211022 3.568400 4.038093 1.513600 20 H 4.283722 4.050539 5.013178 4.407617 3.228413 21 H 2.544664 3.158751 4.407580 5.013229 2.189589 22 O 5.541987 6.200488 5.359710 4.300362 3.403764 23 O 3.068217 5.187865 4.300328 5.359651 1.220899 16 17 18 19 20 16 O 0.000000 17 C 1.402454 0.000000 18 C 2.408180 1.513597 0.000000 19 C 2.408177 2.411474 1.545107 0.000000 20 H 3.225136 2.189596 1.113582 2.247826 0.000000 21 H 3.225113 3.228386 2.247819 1.113586 2.467553 22 O 2.225319 1.220899 2.505717 3.621751 2.916334 23 O 2.225323 3.403769 3.621754 2.505715 4.407521 21 22 23 21 H 0.000000 22 O 4.407492 0.000000 23 O 2.916328 4.425893 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): 1.2687759 0.9200404 0.6905410 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 475.5197501437 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) = -0.145917229689 A.U. after 12 cycles Convg = 0.3805D-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=3.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-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 84.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361468 0.000504865 0.000172126 2 6 -0.028556179 0.008883985 -0.021404724 3 6 -0.001457582 0.000062985 -0.007696709 4 6 -0.001457606 -0.000062281 -0.007696271 5 6 -0.028536976 -0.008877539 -0.021392855 6 6 -0.000358537 -0.000504555 0.000172529 7 1 0.001537097 -0.000696745 0.003371087 8 1 -0.001170649 0.000569399 -0.001020535 9 1 0.000706558 -0.000174219 0.001052020 10 1 0.000706378 0.000174351 0.001051291 11 1 -0.001169860 -0.000568974 -0.001020202 12 1 0.001537434 0.000696779 0.003370918 13 1 0.001334950 0.000299958 -0.002693852 14 1 0.001335602 -0.000300001 -0.002694486 15 6 0.007184380 0.000196107 0.007194325 16 8 0.000367345 -0.000000745 -0.011314508 17 6 0.007186513 -0.000196878 0.007195817 18 6 0.023065489 -0.004881918 0.029015722 19 6 0.023052908 0.004875824 0.029005917 20 1 -0.000050655 0.001696365 0.001083353 21 1 -0.000050815 -0.001696675 0.001082976 22 8 -0.002421643 0.001911474 -0.003417173 23 8 -0.002422685 -0.001911562 -0.003416766 ------------------------------------------------------------------- Cartesian Forces: Max 0.029015722 RMS 0.009373256 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.71439 # 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 2.389321 -0.672057 -0.673477 2 6 0 1.198214 -1.287006 -0.006902 3 6 0 1.027038 -0.761123 1.424374 4 6 0 1.027042 0.761148 1.424353 5 6 0 1.198153 1.287005 -0.006945 6 6 0 2.389284 0.672084 -0.673509 7 1 0 3.120432 -1.307300 -1.182312 8 1 0 1.225042 -2.403239 -0.011582 9 1 0 0.050195 -1.143429 1.826021 10 1 0 0.050228 1.143471 1.826051 11 1 0 1.224964 2.403241 -0.011630 12 1 0 3.120357 1.307346 -1.182374 13 1 0 1.833711 1.157727 2.090045 14 1 0 1.833659 -1.157689 2.090132 15 6 0 -1.333080 1.140576 -0.211524 16 8 0 -2.006674 -0.000011 0.246272 17 6 0 -1.333074 -1.140592 -0.211543 18 6 0 -0.032060 -0.774672 -0.894748 19 6 0 -0.032073 0.774662 -0.894750 20 1 0 0.034237 -1.223497 -1.913529 21 1 0 0.034189 1.223481 -1.913538 22 8 0 -1.829137 -2.212218 0.097730 23 8 0 -1.829128 2.212203 0.097770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497070 0.000000 3 C 2.502943 1.534407 0.000000 4 C 2.882841 2.504541 1.522271 0.000000 5 C 2.387691 2.574011 2.504553 1.534412 0.000000 6 C 1.344141 2.387686 2.882865 2.502931 1.497073 7 H 1.094061 2.253203 3.387539 3.931343 3.436140 8 H 2.188753 1.116565 2.190370 3.480583 3.690344 9 H 3.455603 2.167526 1.123254 2.177839 3.253396 10 H 3.874938 3.253430 2.177839 1.123253 2.167536 11 H 3.354285 3.690347 3.480586 2.190363 1.116568 12 H 2.170582 3.436136 3.931372 3.387525 2.253201 13 H 3.360635 3.282950 2.185366 1.118542 2.194998 14 H 2.860443 2.195009 1.118542 2.185368 3.283007 15 C 4.165970 3.513185 3.444238 2.896589 2.543705 16 O 4.541184 3.462911 3.342248 3.342255 3.462867 17 C 3.780097 2.543764 2.896610 3.444259 3.513147 18 C 2.433634 1.601352 2.549549 2.976352 2.559713 19 C 2.829330 2.559757 2.976355 2.549538 1.601296 20 H 2.718131 2.234749 3.512981 4.008233 3.360414 21 H 3.267639 3.360470 4.008249 3.512979 2.234713 22 O 4.556560 3.167305 3.467477 4.331119 4.628175 23 O 5.168083 4.628197 4.331077 3.467432 3.167237 6 7 8 9 10 6 C 0.000000 7 H 2.170580 0.000000 8 H 3.354283 2.482779 0.000000 9 H 3.874929 4.301543 2.518764 0.000000 10 H 3.455603 4.947998 4.163681 2.286901 0.000000 11 H 2.188751 4.327980 4.806480 4.163642 2.518749 12 H 1.094061 2.614645 4.327980 4.947993 4.301532 13 H 2.860375 4.294220 4.179449 2.923347 1.802972 14 H 3.360729 3.519525 2.517739 1.802970 2.923304 15 C 3.780067 5.173808 4.375223 3.358827 2.462775 16 O 4.541162 5.480608 4.035589 2.834383 2.834448 17 C 4.165952 4.561130 2.859758 2.462745 3.358908 18 C 2.829303 3.210076 2.238864 2.746877 3.329984 19 C 2.433607 3.788872 3.529784 3.329931 2.746917 20 H 3.267587 3.172744 2.535194 3.740441 4.425749 21 H 2.718121 4.057640 4.264816 4.425700 3.740479 22 O 5.168083 5.191880 3.062098 2.767885 4.216605 23 O 4.556516 6.206742 5.535541 4.216513 2.767873 11 12 13 14 15 11 H 0.000000 12 H 2.482769 0.000000 13 H 2.517721 3.519457 0.000000 14 H 4.179490 4.294332 2.315416 0.000000 15 C 2.859698 4.561081 3.914854 4.539590 0.000000 16 O 4.035544 5.480571 4.414568 4.414544 1.401515 17 C 4.375189 5.173776 4.539615 3.914869 2.281167 18 C 3.529751 3.788834 4.015502 3.540779 2.414047 19 C 2.238820 3.210031 3.540747 4.015527 1.514367 20 H 4.264772 4.057572 4.993690 4.389938 3.217952 21 H 2.535160 3.172707 4.389907 4.993740 2.184753 22 O 5.535518 6.206729 5.361185 4.300903 3.403371 23 O 3.062016 5.191814 4.300869 5.361128 1.220701 16 17 18 19 20 16 O 0.000000 17 C 1.401519 0.000000 18 C 2.408553 1.514366 0.000000 19 C 2.408546 2.414036 1.549335 0.000000 20 H 3.213561 2.184758 1.115237 2.243869 0.000000 21 H 3.213538 3.217924 2.243867 1.115239 2.446978 22 O 2.224285 1.220701 2.506200 3.624349 2.914601 23 O 2.224290 3.403377 3.624358 2.506197 4.395621 21 22 23 21 H 0.000000 22 O 4.395590 0.000000 23 O 2.914597 4.424421 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): 1.2739248 0.9235801 0.6916180 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 476.0560673729 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) = -0.151421864525 A.U. after 12 cycles Convg = 0.3504D-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=5.37D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.51D-06 Max=4.48D-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 -0.000346674 0.000247207 0.000795377 2 6 -0.019625951 0.005371738 -0.015513742 3 6 -0.000891616 -0.000010004 -0.007260865 4 6 -0.000891181 0.000010897 -0.007259609 5 6 -0.019608258 -0.005365023 -0.015503100 6 6 -0.000343020 -0.000246783 0.000796040 7 1 0.001307413 -0.000542560 0.003089468 8 1 -0.000997571 0.000346229 -0.000926265 9 1 0.000712449 -0.000200811 0.000888077 10 1 0.000712218 0.000200934 0.000887354 11 1 -0.000996728 -0.000345765 -0.000925908 12 1 0.001307899 0.000542482 0.003089298 13 1 0.001215067 0.000167377 -0.002410025 14 1 0.001215723 -0.000167503 -0.002410948 15 6 0.006375353 0.000267968 0.007159895 16 8 -0.000261301 -0.000000908 -0.010726691 17 6 0.006377646 -0.000269027 0.007162016 18 6 0.014895699 -0.002498112 0.021979199 19 6 0.014885669 0.002492569 0.021970515 20 1 -0.000092185 0.001424357 0.000897469 21 1 -0.000092358 -0.001424829 0.000897004 22 8 -0.002428722 0.001584437 -0.003337498 23 8 -0.002429570 -0.001584869 -0.003337060 ------------------------------------------------------------------- Cartesian Forces: Max 0.021979199 RMS 0.006838667 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 = 0.26509 NET REACTION COORDINATE UP TO THIS POINT = 3.97948 # 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 2.389110 -0.671888 -0.672469 2 6 0 1.186123 -1.284154 -0.016955 3 6 0 1.026710 -0.761164 1.418831 4 6 0 1.026714 0.761191 1.418811 5 6 0 1.186076 1.284159 -0.016991 6 6 0 2.389077 0.671915 -0.672501 7 1 0 3.132783 -1.312186 -1.155461 8 1 0 1.216811 -2.401268 -0.019728 9 1 0 0.056674 -1.145528 1.833568 10 1 0 0.056704 1.145571 1.833591 11 1 0 1.216742 2.401275 -0.019773 12 1 0 3.132713 1.312231 -1.155525 13 1 0 1.844942 1.158623 2.069590 14 1 0 1.844896 -1.158588 2.069667 15 6 0 -1.328513 1.140828 -0.205880 16 8 0 -2.007193 -0.000011 0.240129 17 6 0 -1.328506 -1.140845 -0.205897 18 6 0 -0.023359 -0.775837 -0.880187 19 6 0 -0.023379 0.775823 -0.880194 20 1 0 0.032758 -1.211922 -1.906758 21 1 0 0.032709 1.211901 -1.906771 22 8 0 -1.830643 -2.211446 0.095795 23 8 0 -1.830635 2.211431 0.095835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500582 0.000000 3 C 2.497527 1.536363 0.000000 4 C 2.878071 2.504051 1.522355 0.000000 5 C 2.388109 2.568313 2.504062 1.536366 0.000000 6 C 1.343804 2.388105 2.878095 2.497516 1.500582 7 H 1.093760 2.255319 3.371371 3.919348 3.439010 8 H 2.188861 1.117539 2.189870 3.479465 3.685556 9 H 3.456128 2.172397 1.122815 2.179123 3.256301 10 H 3.876031 3.256329 2.179123 1.122814 2.172405 11 H 3.353325 3.685557 3.479470 2.189865 1.117540 12 H 2.173250 3.439007 3.919378 3.371362 2.255315 13 H 3.341523 3.279462 2.185996 1.118465 2.191731 14 H 2.837668 2.191744 1.118464 2.185997 3.279512 15 C 4.162255 3.498518 3.435743 2.886319 2.525743 16 O 4.540015 3.451432 3.342642 3.342650 3.451401 17 C 3.776014 2.525786 2.886336 3.435764 3.498493 18 C 2.423626 1.570479 2.527517 2.958124 2.539965 19 C 2.821192 2.539997 2.958130 2.527515 1.570448 20 H 2.714314 2.215135 3.500095 3.992559 3.336432 21 H 3.259569 3.336475 3.992575 3.500097 2.215117 22 O 4.557059 3.158079 3.466729 4.330292 4.618720 23 O 5.168178 4.618730 4.330249 3.466685 3.158022 6 7 8 9 10 6 C 0.000000 7 H 2.173248 0.000000 8 H 3.353323 2.479302 0.000000 9 H 3.876027 4.292379 2.521410 0.000000 10 H 3.456127 4.943406 4.166619 2.291100 0.000000 11 H 2.188860 4.330219 4.802542 4.166586 2.521396 12 H 1.093760 2.624417 4.330218 4.943407 4.292368 13 H 2.837609 4.261970 4.175239 2.926214 1.803791 14 H 3.341610 3.476161 2.510840 1.803789 2.926177 15 C 3.775988 5.179010 4.365750 3.362368 2.465419 16 O 4.539996 5.485328 4.028369 2.847947 2.848008 17 C 4.162240 4.564442 2.846394 2.465393 3.362443 18 C 2.821165 3.213204 2.218205 2.739989 3.326081 19 C 2.423608 3.794327 3.517440 3.326034 2.740029 20 H 3.259520 3.191341 2.525353 3.740992 4.421376 21 H 2.714310 4.067671 4.244764 4.421333 3.741028 22 O 5.168181 5.197106 3.055545 2.778129 4.225114 23 O 4.557018 6.214268 5.529672 4.225024 2.778111 11 12 13 14 15 11 H 0.000000 12 H 2.479294 0.000000 13 H 2.510827 3.476106 0.000000 14 H 4.175279 4.262075 2.317211 0.000000 15 C 2.846345 4.564399 3.904983 4.531661 0.000000 16 O 4.028334 5.485295 4.419084 4.419061 1.400373 17 C 4.365723 5.178982 4.531685 3.904995 2.281674 18 C 3.517414 3.794290 3.991725 3.512622 2.414896 19 C 2.218179 3.213170 3.512604 3.991752 1.513704 20 H 4.244729 4.067606 4.971402 4.370200 3.206475 21 H 2.525333 3.191311 4.370180 4.971449 2.179680 22 O 5.529657 6.214259 5.363130 4.302822 3.403070 23 O 3.055472 5.197046 4.302787 5.363074 1.220388 16 17 18 19 20 16 O 0.000000 17 C 1.400378 0.000000 18 C 2.406784 1.513705 0.000000 19 C 2.406773 2.414881 1.551661 0.000000 20 H 3.199883 2.179683 1.116767 2.237882 0.000000 21 H 3.199861 3.206446 2.237884 1.116768 2.423823 22 O 2.223161 1.220388 2.505951 3.625264 2.912307 23 O 2.223167 3.403077 3.625277 2.505947 4.382003 21 22 23 21 H 0.000000 22 O 4.381970 0.000000 23 O 2.912308 4.422877 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): 1.2794814 0.9270720 0.6924465 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 476.6018553516 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) = -0.155228285547 A.U. after 12 cycles Convg = 0.3772D-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=3.00D-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=4.41D-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 0.000052970 -0.000008312 0.001473318 2 6 -0.009801767 0.001548763 -0.009002157 3 6 0.000117537 -0.000133625 -0.006099631 4 6 0.000118167 0.000134709 -0.006097963 5 6 -0.009789800 -0.001543651 -0.008995612 6 6 0.000057031 0.000008774 0.001474302 7 1 0.000994065 -0.000278592 0.002565846 8 1 -0.000692986 0.000088687 -0.000746293 9 1 0.000684033 -0.000200302 0.000635747 10 1 0.000683748 0.000200405 0.000635124 11 1 -0.000692222 -0.000088322 -0.000745991 12 1 0.000994677 0.000278417 0.002565753 13 1 0.000985792 -0.000010297 -0.001866530 14 1 0.000986355 0.000010166 -0.001867585 15 6 0.004703150 0.000355380 0.006558079 16 8 -0.001351929 -0.000000972 -0.009255672 17 6 0.004705011 -0.000356595 0.006560573 18 6 0.006284306 -0.000331499 0.013448320 19 6 0.006280197 0.000328327 0.013443542 20 1 -0.000223049 0.001012330 0.000608172 21 1 -0.000223099 -0.001012835 0.000607814 22 8 -0.002435777 0.000983511 -0.002949747 23 8 -0.002436409 -0.000984467 -0.002949407 ------------------------------------------------------------------- Cartesian Forces: Max 0.013448320 RMS 0.004097500 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 = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 4.24384 # 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 2.389658 -0.671849 -0.669682 2 6 0 1.177963 -1.284033 -0.025940 3 6 0 1.027991 -0.761410 1.411402 4 6 0 1.027996 0.761438 1.411384 5 6 0 1.177928 1.284043 -0.025970 6 6 0 2.389630 0.671876 -0.669712 7 1 0 3.149504 -1.316258 -1.120775 8 1 0 1.208741 -2.401707 -0.030106 9 1 0 0.066693 -1.148844 1.841784 10 1 0 0.066719 1.148888 1.841798 11 1 0 1.208682 2.401718 -0.030147 12 1 0 3.149444 1.316300 -1.120839 13 1 0 1.859995 1.157350 2.045801 14 1 0 1.859958 -1.157316 2.045864 15 6 0 -1.323676 1.141334 -0.197554 16 8 0 -2.009680 -0.000012 0.231631 17 6 0 -1.323667 -1.141353 -0.197568 18 6 0 -0.019009 -0.775609 -0.866899 19 6 0 -0.019032 0.775592 -0.866910 20 1 0 0.027472 -1.199924 -1.900206 21 1 0 0.027424 1.199897 -1.900223 22 8 0 -1.833341 -2.210952 0.093086 23 8 0 -1.833333 2.210935 0.093126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502458 0.000000 3 C 2.488588 1.536743 0.000000 4 C 2.870414 2.504465 1.522849 0.000000 5 C 2.389177 2.568076 2.504476 1.536744 0.000000 6 C 1.343725 2.389176 2.870437 2.488580 1.502456 7 H 1.093670 2.255366 3.349715 3.902493 3.441987 8 H 2.189984 1.118105 2.191161 3.480812 3.685881 9 H 3.454150 2.177519 1.122242 2.181404 3.262251 10 H 3.875391 3.262271 2.181404 1.122241 2.177524 11 H 3.354180 3.685881 3.480818 2.191159 1.118106 12 H 2.175673 3.441986 3.902523 3.349711 2.255361 13 H 3.316679 3.273780 2.185483 1.118684 2.184835 14 H 2.808995 2.184845 1.118683 2.185485 3.273820 15 C 4.159253 3.488560 3.426297 2.874606 2.511538 16 O 4.540694 3.446174 3.346495 3.346505 3.446157 17 C 3.772546 2.511566 2.874619 3.426318 3.488548 18 C 2.418954 1.548692 2.507402 2.940970 2.526259 19 C 2.817050 2.526278 2.940976 2.507407 1.548681 20 H 2.715322 2.200812 3.487130 3.976760 3.317589 21 H 3.255428 3.317617 3.976772 3.487138 2.200809 22 O 4.558989 3.152982 3.467903 4.331312 4.614857 23 O 5.169717 4.614854 4.331266 3.467859 3.152936 6 7 8 9 10 6 C 0.000000 7 H 2.175671 0.000000 8 H 3.354178 2.476755 0.000000 9 H 3.875393 4.278843 2.525453 0.000000 10 H 3.454148 4.935316 4.173123 2.297731 0.000000 11 H 2.189985 4.333544 4.803425 4.173099 2.525439 12 H 1.093670 2.632558 4.333543 4.935323 4.278836 13 H 2.808952 4.220044 4.171380 2.928495 1.804862 14 H 3.316753 3.422833 2.506440 1.804861 2.928468 15 C 3.772527 5.186659 4.358246 3.367037 2.468240 16 O 4.540681 5.493512 4.024285 2.867704 2.867759 17 C 4.159242 4.570794 2.833659 2.468220 3.367104 18 C 2.817027 3.224319 2.202677 2.735619 3.323864 19 C 2.418945 3.805246 3.507548 3.323826 2.735654 20 H 3.255387 3.219958 2.517330 3.742544 4.418263 21 H 2.715323 4.084845 4.226629 4.418227 3.742574 22 O 5.169724 5.206023 3.050545 2.792158 4.237540 23 O 4.558952 6.224412 5.526831 4.237454 2.792131 11 12 13 14 15 11 H 0.000000 12 H 2.476751 0.000000 13 H 2.506436 3.422799 0.000000 14 H 4.171415 4.220137 2.314666 0.000000 15 C 2.833625 4.570762 3.894696 4.522416 0.000000 16 O 4.024263 5.493488 4.427763 4.427741 1.399097 17 C 4.358231 5.186637 4.522438 3.894703 2.282687 18 C 3.507533 3.805215 3.968729 3.487177 2.413472 19 C 2.202666 3.224296 3.487172 3.968751 1.511258 20 H 4.226607 4.084789 4.948318 4.351010 3.194701 21 H 2.517326 3.219938 4.351003 4.948357 2.174392 22 O 5.526827 6.224409 5.366497 4.308590 3.403242 23 O 3.050484 5.205972 4.308556 5.366442 1.219956 16 17 18 19 20 16 O 0.000000 17 C 1.399101 0.000000 18 C 2.402308 1.511259 0.000000 19 C 2.402298 2.413456 1.551201 0.000000 20 H 3.183473 2.174392 1.118002 2.229916 0.000000 21 H 3.183453 3.194672 2.229918 1.118002 2.399821 22 O 2.222284 1.219955 2.504712 3.623915 2.908267 23 O 2.222290 3.403248 3.623929 2.504709 4.366913 21 22 23 21 H 0.000000 22 O 4.366877 0.000000 23 O 2.908273 4.421888 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): 1.2850821 0.9296885 0.6924082 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 477.0503667405 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) = -0.157412871798 A.U. after 12 cycles Convg = 0.4679D-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=2.94D-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=6.90D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.25D-08 Max=6.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.24D-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 0.000970064 -0.000205924 0.001986605 2 6 -0.002218517 -0.001004786 -0.003928025 3 6 0.001517204 -0.000246125 -0.004003169 4 6 0.001517471 0.000247281 -0.004001964 5 6 -0.002213472 0.001007136 -0.003925975 6 6 0.000973572 0.000206170 0.001987867 7 1 0.000565666 0.000078338 0.001727927 8 1 -0.000282635 -0.000084694 -0.000476671 9 1 0.000586237 -0.000136310 0.000298292 10 1 0.000585925 0.000136393 0.000297914 11 1 -0.000282148 0.000084861 -0.000476534 12 1 0.000566236 -0.000078541 0.001728036 13 1 0.000627601 -0.000152611 -0.001060552 14 1 0.000627916 0.000152624 -0.001061360 15 6 0.001999679 0.000385023 0.004903019 16 8 -0.002887612 -0.000000748 -0.006496820 17 6 0.002000258 -0.000386070 0.004905073 18 6 0.000434945 0.000514049 0.005563530 19 6 0.000436107 -0.000514353 0.005563032 20 1 -0.000363696 0.000477886 0.000300146 21 1 -0.000363516 -0.000478132 0.000300070 22 8 -0.002398385 0.000156904 -0.002065224 23 8 -0.002398899 -0.000158372 -0.002065218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496820 RMS 0.002054716 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 = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 4.50560 # 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 2.393142 -0.671924 -0.663912 2 6 0 1.176043 -1.286924 -0.033335 3 6 0 1.033806 -0.761943 1.403407 4 6 0 1.033811 0.761974 1.403392 5 6 0 1.176017 1.286938 -0.033362 6 6 0 2.393122 0.671951 -0.663938 7 1 0 3.169811 -1.316786 -1.084573 8 1 0 1.204975 -2.404719 -0.041245 9 1 0 0.080728 -1.152183 1.847750 10 1 0 0.080749 1.152229 1.847755 11 1 0 1.204927 2.404734 -0.041284 12 1 0 3.169767 1.316823 -1.084631 13 1 0 1.877568 1.153758 2.025217 14 1 0 1.877542 -1.153723 2.025265 15 6 0 -1.321737 1.142010 -0.187812 16 8 0 -2.017100 -0.000013 0.221679 17 6 0 -1.321729 -1.142031 -0.187822 18 6 0 -0.019877 -0.774846 -0.857751 19 6 0 -0.019895 0.774830 -0.857762 20 1 0 0.016042 -1.192193 -1.895070 21 1 0 0.016001 1.192164 -1.895087 22 8 0 -1.838293 -2.211404 0.090121 23 8 0 -1.838286 2.211384 0.090160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502393 0.000000 3 C 2.475824 1.536250 0.000000 4 C 2.859649 2.506472 1.523917 0.000000 5 C 2.390843 2.573863 2.506480 1.536252 0.000000 6 C 1.343875 2.390844 2.859669 2.475820 1.502392 7 H 1.093626 2.254130 3.325720 3.882488 3.443783 8 H 2.191355 1.118197 2.194318 3.484856 3.691779 9 H 3.447659 2.180906 1.121644 2.183992 3.269182 10 H 3.870810 3.269195 2.183991 1.121643 2.180908 11 H 3.356388 3.691780 3.484861 2.194317 1.118197 12 H 2.176065 3.443785 3.882515 3.325721 2.254129 13 H 3.290950 3.269053 2.183688 1.118968 2.178912 14 H 2.780224 2.178917 1.118968 2.183690 3.269084 15 C 4.161413 3.487476 3.421345 2.867920 2.506718 16 O 4.548183 3.452149 3.359322 3.359334 3.452142 17 C 3.774643 2.506735 2.867930 3.421369 3.487475 18 C 2.422979 1.540165 2.494644 2.929990 2.522050 19 C 2.820182 2.522058 2.929990 2.494649 1.540161 20 H 2.727093 2.195594 3.478636 3.966670 3.310226 21 H 3.262118 3.310241 3.966676 3.478643 2.195595 22 O 4.565480 3.155333 3.474854 4.337584 4.619493 23 O 5.175623 4.619479 4.337534 3.474810 3.155294 6 7 8 9 10 6 C 0.000000 7 H 2.176064 0.000000 8 H 3.356388 2.476431 0.000000 9 H 3.870815 4.262399 2.530035 0.000000 10 H 3.447657 4.923097 4.181397 2.304412 0.000000 11 H 2.191356 4.335773 4.809452 4.181379 2.530022 12 H 1.093626 2.633609 4.335773 4.923109 4.262394 13 H 2.780196 4.176635 4.169582 2.928736 1.805562 14 H 3.291006 3.371593 2.507549 1.805562 2.928718 15 C 3.774630 5.198448 4.357183 3.372498 2.471964 16 O 4.548177 5.508559 4.029082 2.893524 2.893571 17 C 4.161410 4.583517 2.828444 2.471951 3.372558 18 C 2.820168 3.243340 2.196230 2.733540 3.323177 19 C 2.422974 3.821063 3.503789 3.323146 2.733565 20 H 3.262090 3.258633 2.514050 3.743593 4.416927 21 H 2.727096 4.110752 4.217576 4.416897 3.743615 22 O 5.175637 5.221241 3.052230 2.809600 4.252767 23 O 4.565450 6.237709 5.530561 4.252684 2.809563 11 12 13 14 15 11 H 0.000000 12 H 2.476432 0.000000 13 H 2.507551 3.371575 0.000000 14 H 4.169610 4.176708 2.307481 0.000000 15 C 2.828423 4.583498 3.890141 4.517022 0.000000 16 O 4.029071 5.508546 4.444365 4.444345 1.398367 17 C 4.357178 5.198438 4.517045 3.890144 2.284041 18 C 3.503782 3.821044 3.953646 3.472107 2.412052 19 C 2.196226 3.243326 3.472106 3.953660 1.509453 20 H 4.217565 4.110712 4.933297 4.340010 3.186360 21 H 2.514051 3.258622 4.340011 4.933323 2.169527 22 O 5.530568 6.237715 5.373690 4.320984 3.404330 23 O 3.052181 5.221203 4.320948 5.373635 1.219693 16 17 18 19 20 16 O 0.000000 17 C 1.398369 0.000000 18 C 2.398840 1.509453 0.000000 19 C 2.398833 2.412042 1.549676 0.000000 20 H 3.167899 2.169526 1.118705 2.224068 0.000000 21 H 3.167883 3.186336 2.224068 1.118704 2.384357 22 O 2.222505 1.219692 2.503757 3.622519 2.901436 23 O 2.222509 3.404335 3.622529 2.503755 4.354768 21 22 23 21 H 0.000000 22 O 4.354736 0.000000 23 O 2.901447 4.422787 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): 1.2893440 0.9291799 0.6903933 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 477.1363407113 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) = -0.158543293457 A.U. after 12 cycles Convg = 0.3662D-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=2.53D-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=3.45D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=8.64D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.19D-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 0.001674333 -0.000195741 0.001681905 2 6 0.000219127 -0.000851415 -0.001791272 3 6 0.002297569 -0.000188691 -0.001829725 4 6 0.002297364 0.000189676 -0.001829270 5 6 0.000221158 0.000852179 -0.001790587 6 6 0.001676380 0.000195578 0.001683175 7 1 0.000215640 0.000206787 0.000866992 8 1 -0.000019205 -0.000059338 -0.000237612 9 1 0.000401692 -0.000032246 0.000069525 10 1 0.000401454 0.000032315 0.000069388 11 1 -0.000018975 0.000059393 -0.000237599 12 1 0.000215914 -0.000206992 0.000867288 13 1 0.000338033 -0.000094794 -0.000416911 14 1 0.000338143 0.000094925 -0.000417274 15 6 -0.000303726 0.000213342 0.002401547 16 8 -0.003507571 -0.000000324 -0.003569455 17 6 -0.000304076 -0.000213914 0.002402314 18 6 -0.000645721 0.000140067 0.001864596 19 6 -0.000644380 -0.000139564 0.001865081 20 1 -0.000292179 0.000117496 0.000140323 21 1 -0.000291978 -0.000117452 0.000140360 22 8 -0.002134194 -0.000169264 -0.000966215 23 8 -0.002134804 0.000167979 -0.000966575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569455 RMS 0.001175407 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 = 0.25994 NET REACTION COORDINATE UP TO THIS POINT = 4.76554 # 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 2.399988 -0.671971 -0.657573 2 6 0 1.177901 -1.289010 -0.039022 3 6 0 1.044746 -0.762428 1.397874 4 6 0 1.044749 0.762464 1.397860 5 6 0 1.177882 1.289027 -0.039046 6 6 0 2.399975 0.671997 -0.657593 7 1 0 3.188247 -1.315796 -1.057224 8 1 0 1.205916 -2.406753 -0.050370 9 1 0 0.096773 -1.153439 1.851350 10 1 0 0.096787 1.153486 1.851348 11 1 0 1.205879 2.406769 -0.050409 12 1 0 3.188217 1.315827 -1.057268 13 1 0 1.895601 1.151874 2.011590 14 1 0 1.895583 -1.151833 2.011628 15 6 0 -1.324735 1.142336 -0.181221 16 8 0 -2.029026 -0.000014 0.211818 17 6 0 -1.324728 -1.142359 -0.181230 18 6 0 -0.022415 -0.774538 -0.851201 19 6 0 -0.022429 0.774524 -0.851210 20 1 0 0.004617 -1.189150 -1.890343 21 1 0 0.004584 1.189125 -1.890357 22 8 0 -1.845568 -2.211894 0.088035 23 8 0 -1.845564 2.211870 0.088073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502279 0.000000 3 C 2.463681 1.536127 0.000000 4 C 2.849400 2.508168 1.524892 0.000000 5 C 2.391993 2.578037 2.508172 1.536129 0.000000 6 C 1.343968 2.391996 2.849415 2.463678 1.502278 7 H 1.093427 2.253651 3.305800 3.865382 3.444322 8 H 2.191796 1.118151 2.197086 3.488162 3.695903 9 H 3.439666 2.181908 1.121242 2.185176 3.272312 10 H 3.864158 3.272323 2.185176 1.121241 2.181909 11 H 3.357557 3.695903 3.488166 2.197086 1.118151 12 H 2.175408 3.444325 3.865402 3.305801 2.253651 13 H 3.271888 3.267724 2.182924 1.119041 2.176934 14 H 2.758500 2.176935 1.119041 2.182925 3.267744 15 C 4.170394 3.492113 3.425801 2.872674 2.510941 16 O 4.563282 3.465374 3.381727 3.381740 3.465374 17 C 3.784399 2.510952 2.872686 3.425828 3.492121 18 C 2.432293 1.537880 2.489441 2.925660 2.521628 19 C 2.828065 2.521629 2.925656 2.489444 1.537878 20 H 2.743173 2.194073 3.475101 3.962695 3.308355 21 H 3.274355 3.308363 3.962696 3.475105 2.194074 22 O 4.577340 3.163735 3.488631 4.349296 4.627509 23 O 5.186255 4.627489 4.349243 3.488586 3.163704 6 7 8 9 10 6 C 0.000000 7 H 2.175407 0.000000 8 H 3.357558 2.476605 0.000000 9 H 3.864162 4.247749 2.533285 0.000000 10 H 3.439665 4.910628 4.185929 2.306925 0.000000 11 H 2.191797 4.336006 4.813522 4.185915 2.533275 12 H 1.093427 2.631623 4.336007 4.910637 4.247745 13 H 2.758481 4.144629 4.170272 2.928468 1.805937 14 H 3.271927 3.334023 2.510438 1.805937 2.928456 15 C 3.784391 5.213137 4.360889 3.379736 2.480361 16 O 4.563280 5.528263 4.040543 2.921896 2.921935 17 C 4.170398 4.600477 2.831956 2.480356 3.379791 18 C 2.828059 3.262477 2.194141 2.731584 3.321936 19 C 2.432291 3.836707 3.502955 3.321909 2.731601 20 H 3.274336 3.293270 2.512205 3.742998 4.415506 21 H 2.743178 4.135753 4.214153 4.415481 3.743011 22 O 5.186272 5.239647 3.060831 2.828832 4.267060 23 O 4.577316 6.252630 5.537361 4.266980 2.828788 11 12 13 14 15 11 H 0.000000 12 H 2.476608 0.000000 13 H 2.510442 3.334011 0.000000 14 H 4.170292 4.144680 2.303708 0.000000 15 C 2.831944 4.600467 3.896033 4.521310 0.000000 16 O 4.040542 5.528259 4.468638 4.468619 1.398381 17 C 4.360893 5.213137 4.521336 3.896038 2.284695 18 C 3.502954 3.836697 3.947838 3.466533 2.412326 19 C 2.194139 3.262471 3.466534 3.947842 1.510024 20 H 4.214145 4.135726 4.927606 4.336187 3.181840 21 H 2.512205 3.293268 4.336188 4.927621 2.165738 22 O 5.537377 6.252642 5.386218 4.338219 3.405088 23 O 3.060794 5.239623 4.338182 5.386162 1.219706 16 17 18 19 20 16 O 0.000000 17 C 1.398383 0.000000 18 C 2.399247 1.510024 0.000000 19 C 2.399244 2.412321 1.549062 0.000000 20 H 3.157346 2.165737 1.119129 2.221834 0.000000 21 H 3.157335 3.181823 2.221833 1.119129 2.378275 22 O 2.222924 1.219706 2.504405 3.622804 2.895371 23 O 2.222927 3.405091 3.622808 2.504403 4.347900 21 22 23 21 H 0.000000 22 O 4.347876 0.000000 23 O 2.895382 4.423763 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): 1.2924461 0.9250345 0.6868093 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 476.8769666943 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) = -0.159168922850 A.U. after 11 cycles Convg = 0.9388D-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=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-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=4.20D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.09D-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 0.001257184 -0.000088468 0.000741431 2 6 0.000462740 -0.000158571 -0.000680072 3 6 0.001980000 -0.000075733 -0.000543755 4 6 0.001979757 0.000076320 -0.000543531 5 6 0.000463634 0.000158805 -0.000679746 6 6 0.001258120 0.000088112 0.000742290 7 1 0.000085683 0.000096757 0.000350593 8 1 0.000029866 -0.000004852 -0.000097738 9 1 0.000248244 0.000002239 0.000042331 10 1 0.000248117 -0.000002201 0.000042285 11 1 0.000029980 0.000004864 -0.000097749 12 1 0.000085745 -0.000096930 0.000350837 13 1 0.000217651 -0.000018319 -0.000160279 14 1 0.000217698 0.000018413 -0.000160428 15 6 -0.000800208 0.000028366 0.000716984 16 8 -0.002570398 -0.000000114 -0.002190550 17 6 -0.000800399 -0.000028511 0.000716988 18 6 -0.000391055 0.000032285 0.000990991 19 6 -0.000390528 -0.000031918 0.000991325 20 1 -0.000120719 0.000034683 0.000086176 21 1 -0.000120646 -0.000034611 0.000086202 22 8 -0.001684900 0.000063355 -0.000352087 23 8 -0.001685565 -0.000063970 -0.000352497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570398 RMS 0.000729020 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 = 5.02746 # 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 2.406488 -0.671983 -0.654494 2 6 0 1.181286 -1.289391 -0.041456 3 6 0 1.058984 -0.762681 1.396281 4 6 0 1.058986 0.762720 1.396269 5 6 0 1.181272 1.289408 -0.041478 6 6 0 2.406479 0.672005 -0.654509 7 1 0 3.200525 -1.315678 -1.042308 8 1 0 1.208874 -2.407099 -0.055221 9 1 0 0.114803 -1.153687 1.857056 10 1 0 0.114812 1.153735 1.857051 11 1 0 1.208844 2.407116 -0.055261 12 1 0 3.200505 1.315703 -1.042340 13 1 0 1.915370 1.151601 2.002649 14 1 0 1.915359 -1.151555 2.002679 15 6 0 -1.329902 1.142428 -0.178481 16 8 0 -2.042194 -0.000015 0.199940 17 6 0 -1.329895 -1.142451 -0.178490 18 6 0 -0.024251 -0.774402 -0.844077 19 6 0 -0.024263 0.774391 -0.844083 20 1 0 -0.001658 -1.187133 -1.884522 21 1 0 -0.001688 1.187113 -1.884532 22 8 0 -1.854777 -2.211174 0.086485 23 8 0 -1.854777 2.211148 0.086520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502706 0.000000 3 C 2.455538 1.536056 0.000000 4 C 2.842492 2.508619 1.525401 0.000000 5 C 2.392488 2.578798 2.508620 1.536057 0.000000 6 C 1.343989 2.392489 2.842500 2.455536 1.502706 7 H 1.093269 2.253823 3.292221 3.853905 3.444636 8 H 2.191811 1.118133 2.198507 3.489562 3.696635 9 H 3.433911 2.181777 1.121016 2.185503 3.272690 10 H 3.859130 3.272699 2.185503 1.121016 2.181778 11 H 3.357720 3.696635 3.489563 2.198507 1.118133 12 H 2.175267 3.444638 3.853916 3.292220 2.253823 13 H 3.259918 3.267367 2.183016 1.119071 2.176315 14 H 2.744406 2.176316 1.119071 2.183016 3.267379 15 C 4.180823 3.498369 3.437454 2.886312 2.519199 16 O 4.579560 3.480170 3.410307 3.410320 3.480176 17 C 3.795850 2.519206 2.886325 3.437484 3.498381 18 C 2.440271 1.537118 2.488521 2.924943 2.521262 19 C 2.834870 2.521260 2.924935 2.488522 1.537118 20 H 2.752728 2.192420 3.474016 3.961121 3.305963 21 H 3.281546 3.305968 3.961118 3.474017 2.192420 22 O 4.590919 3.175489 3.507663 4.364584 4.635519 23 O 5.198069 4.635497 4.364532 3.507620 3.175465 6 7 8 9 10 6 C 0.000000 7 H 2.175266 0.000000 8 H 3.357720 2.476331 0.000000 9 H 3.859131 4.237244 2.534727 0.000000 10 H 3.433909 4.901623 4.187278 2.307422 0.000000 11 H 2.191811 4.335925 4.814215 4.187266 2.534720 12 H 1.093269 2.631381 4.335926 4.901627 4.237240 13 H 2.744392 4.124422 4.171129 2.928753 1.806437 14 H 3.259942 3.309159 2.512064 1.806437 2.928744 15 C 3.795845 5.226207 4.365743 3.391567 2.496140 16 O 4.579561 5.546192 4.053221 2.954594 2.954628 17 C 4.180829 4.615289 2.838992 2.496143 3.391619 18 C 2.834868 3.275890 2.192849 2.731174 3.321618 19 C 2.440271 3.847978 3.502114 3.321593 2.731185 20 H 3.281531 3.313581 2.509988 3.743539 4.415042 21 H 2.752736 4.150598 4.210724 4.415020 3.743545 22 O 5.198086 5.256630 3.073178 2.851744 4.282149 23 O 4.590902 6.266485 5.543848 4.282074 2.851698 11 12 13 14 15 11 H 0.000000 12 H 2.476332 0.000000 13 H 2.512069 3.309148 0.000000 14 H 4.171142 4.124452 2.303157 0.000000 15 C 2.838987 4.615286 3.910141 4.533380 0.000000 16 O 4.053227 5.546194 4.498699 4.498682 1.398477 17 C 4.365754 5.226211 4.533408 3.910148 2.284879 18 C 3.502115 3.847974 3.946577 3.465307 2.412878 19 C 2.192848 3.275889 3.465307 3.946575 1.511017 20 H 4.210717 4.150579 4.924913 4.334345 3.178311 21 H 2.509986 3.313588 4.334346 4.924921 2.162582 22 O 5.543868 6.266497 5.403143 4.359876 3.404754 23 O 3.073154 5.256617 4.359839 5.403088 1.219788 16 17 18 19 20 16 O 0.000000 17 C 1.398478 0.000000 18 C 2.400363 1.511017 0.000000 19 C 2.400362 2.412876 1.548793 0.000000 20 H 3.149289 2.162580 1.119546 2.220495 0.000000 21 H 3.149280 3.178298 2.220495 1.119546 2.374246 22 O 2.221986 1.219788 2.506209 3.623581 2.892677 23 O 2.221988 3.404755 3.623582 2.506208 4.343659 21 22 23 21 H 0.000000 22 O 4.343639 0.000000 23 O 2.892687 4.422322 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): 1.2949663 0.9190858 0.6829617 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 476.4887625417 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) = -0.159530011310 A.U. after 11 cycles Convg = 0.7748D-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=2.36D-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=4.37D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=7.62D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.29D-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 0.000469160 -0.000025207 0.000033986 2 6 0.000337230 -0.000000996 -0.000011008 3 6 0.001338132 -0.000026149 0.000059483 4 6 0.001338005 0.000026304 0.000059571 5 6 0.000337577 0.000001030 -0.000010879 6 6 0.000469486 0.000024920 0.000034314 7 1 0.000018767 0.000026111 0.000071972 8 1 0.000026140 0.000004107 -0.000014523 9 1 0.000161406 0.000004585 0.000053722 10 1 0.000161342 -0.000004577 0.000053707 11 1 0.000026195 -0.000004107 -0.000014528 12 1 0.000018772 -0.000026200 0.000072071 13 1 0.000131987 -0.000006048 -0.000063515 14 1 0.000131996 0.000006085 -0.000063583 15 6 -0.000521962 -0.000009271 0.000141848 16 8 -0.001412556 -0.000000021 -0.001638298 17 6 -0.000521941 0.000009347 0.000141763 18 6 -0.000106705 0.000005668 0.000699563 19 6 -0.000106565 -0.000005424 0.000699735 20 1 -0.000025102 0.000015360 0.000055051 21 1 -0.000025087 -0.000015317 0.000055068 22 8 -0.001122854 0.000167814 -0.000207608 23 8 -0.001123422 -0.000168015 -0.000207911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638298 RMS 0.000439306 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 = 5.28920 # 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 2.409276 -0.671993 -0.656131 2 6 0 1.185021 -1.289380 -0.039784 3 6 0 1.074245 -0.762750 1.398674 4 6 0 1.074246 0.762789 1.398663 5 6 0 1.185010 1.289397 -0.039805 6 6 0 2.409269 0.672012 -0.656144 7 1 0 3.203653 -1.315846 -1.042740 8 1 0 1.212511 -2.407078 -0.054460 9 1 0 0.133590 -1.153695 1.866343 10 1 0 0.133596 1.153742 1.866335 11 1 0 1.212488 2.407095 -0.054499 12 1 0 3.203639 1.315866 -1.042766 13 1 0 1.935707 1.151634 1.997891 14 1 0 1.935700 -1.151587 1.997916 15 6 0 -1.334664 1.142608 -0.177892 16 8 0 -2.054411 -0.000014 0.185515 17 6 0 -1.334657 -1.142630 -0.177902 18 6 0 -0.024593 -0.774471 -0.835544 19 6 0 -0.024604 0.774462 -0.835549 20 1 0 -0.002664 -1.185254 -1.877256 21 1 0 -0.002693 1.185239 -1.877264 22 8 0 -1.864010 -2.209913 0.084268 23 8 0 -1.864015 2.209887 0.084301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503280 0.000000 3 C 2.452094 1.535830 0.000000 4 C 2.839557 2.508545 1.525539 0.000000 5 C 2.392852 2.578777 2.508545 1.535830 0.000000 6 C 1.344005 2.392852 2.839561 2.452092 1.503280 7 H 1.093182 2.254217 3.286456 3.849097 3.445009 8 H 2.191980 1.118132 2.198757 3.489805 3.696607 9 H 3.431276 2.181109 1.120886 2.185513 3.272244 10 H 3.856795 3.272252 2.185514 1.120886 2.181110 11 H 3.357834 3.696607 3.489805 2.198757 1.118133 12 H 2.175335 3.445010 3.849102 3.286454 2.254217 13 H 3.254799 3.267140 2.183127 1.119103 2.175943 14 H 2.738294 2.175943 1.119103 2.183127 3.267147 15 C 4.187908 3.504633 3.452360 2.903899 2.527720 16 O 4.591778 3.493872 3.441222 3.441234 3.493880 17 C 3.803582 2.527724 2.903912 3.452388 3.504646 18 C 2.442624 1.536728 2.489841 2.926139 2.521089 19 C 2.836935 2.521087 2.926130 2.489841 1.536727 20 H 2.751734 2.190375 3.474185 3.960587 3.303134 21 H 3.279950 3.303141 3.960584 3.474184 2.190375 22 O 4.601561 3.187375 3.529205 4.381545 4.642961 23 O 5.207157 4.642940 4.381497 3.529166 3.187358 6 7 8 9 10 6 C 0.000000 7 H 2.175335 0.000000 8 H 3.357835 2.476314 0.000000 9 H 3.856794 4.232534 2.534664 0.000000 10 H 3.431276 4.897635 4.187237 2.307437 0.000000 11 H 2.191980 4.336087 4.814174 4.187228 2.534661 12 H 1.093182 2.631712 4.336087 4.897636 4.232530 13 H 2.738284 4.116016 4.171282 2.929074 1.806908 14 H 3.254814 3.298527 2.512272 1.806908 2.929068 15 C 3.803580 5.233381 4.370767 3.407003 2.516897 16 O 4.591781 5.557631 4.065012 2.990570 2.990599 17 C 4.187914 4.623224 2.846424 2.516904 3.407050 18 C 2.836932 3.279877 2.192243 2.732951 3.323127 19 C 2.442626 3.851488 3.501822 3.323106 2.732957 20 H 3.279936 3.315711 2.508404 3.746210 4.416327 21 H 2.751745 4.151206 4.207622 4.416308 3.746211 22 O 5.207170 5.267894 3.085952 2.877810 4.298880 23 O 4.601551 6.275529 5.549832 4.298811 2.877765 11 12 13 14 15 11 H 0.000000 12 H 2.476315 0.000000 13 H 2.512276 3.298517 0.000000 14 H 4.171291 4.116034 2.303221 0.000000 15 C 2.846425 4.623225 3.928032 4.548929 0.000000 16 O 4.065023 5.557634 4.531230 4.531214 1.398459 17 C 4.370780 5.233385 4.548956 3.928040 2.285238 18 C 3.501823 3.851484 3.947279 3.466044 2.413292 19 C 2.192242 3.279879 3.466043 3.947275 1.511390 20 H 4.207614 4.151187 4.922915 4.333053 3.175060 21 H 2.508400 3.315722 4.333053 4.922921 2.159590 22 O 5.549852 6.275538 5.422158 4.384050 3.404164 23 O 3.085940 5.267890 4.384018 5.422109 1.219853 16 17 18 19 20 16 O 0.000000 17 C 1.398459 0.000000 18 C 2.400521 1.511390 0.000000 19 C 2.400521 2.413292 1.548933 0.000000 20 H 3.141573 2.159589 1.119995 2.219488 0.000000 21 H 3.141565 3.175049 2.219487 1.119995 2.370493 22 O 2.220396 1.219853 2.507988 3.624358 2.891731 23 O 2.220396 3.404165 3.624358 2.507987 4.340428 21 22 23 21 H 0.000000 22 O 4.340411 0.000000 23 O 2.891740 4.419800 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): 1.2962525 0.9133025 0.6797233 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 476.1006585195 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) = -0.159742562822 A.U. after 11 cycles Convg = 0.9383D-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=4.51D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.11D-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=6.60D-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 0.000046002 -0.000000747 -0.000179256 2 6 0.000196311 0.000006151 0.000188898 3 6 0.000804988 -0.000011312 0.000197290 4 6 0.000804949 0.000011252 0.000197326 5 6 0.000196418 -0.000006171 0.000188958 6 6 0.000046071 0.000000609 -0.000179181 7 1 -0.000003256 -0.000000788 -0.000028203 8 1 0.000015947 0.000001803 0.000013763 9 1 0.000104737 0.000004807 0.000047314 10 1 0.000104709 -0.000004811 0.000047316 11 1 0.000015967 -0.000001804 0.000013769 12 1 -0.000003245 0.000000768 -0.000028188 13 1 0.000069761 -0.000005250 -0.000027826 14 1 0.000069753 0.000005255 -0.000027854 15 6 -0.000295076 -0.000018263 0.000021497 16 8 -0.000695963 0.000000017 -0.001114763 17 6 -0.000294996 0.000018363 0.000021486 18 6 -0.000011125 0.000002529 0.000492389 19 6 -0.000011102 -0.000002385 0.000492456 20 1 0.000002001 0.000007791 0.000036608 21 1 0.000002006 -0.000007770 0.000036615 22 8 -0.000582258 0.000095756 -0.000205093 23 8 -0.000582602 -0.000095801 -0.000205322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114763 RMS 0.000263841 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 = 5.55196 # 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 2.409135 -0.672008 -0.660432 2 6 0 1.188429 -1.289400 -0.035765 3 6 0 1.089278 -0.762729 1.403180 4 6 0 1.089278 0.762767 1.403170 5 6 0 1.188418 1.289416 -0.035783 6 6 0 2.409128 0.672025 -0.660444 7 1 0 3.200907 -1.315997 -1.052101 8 1 0 1.215922 -2.407102 -0.050457 9 1 0 0.152160 -1.153624 1.877732 10 1 0 0.152164 1.153669 1.877724 11 1 0 1.215902 2.407118 -0.050493 12 1 0 3.200894 1.316014 -1.052124 13 1 0 1.955598 1.151668 1.995389 14 1 0 1.955593 -1.151623 1.995411 15 6 0 -1.338864 1.142809 -0.178006 16 8 0 -2.065552 -0.000014 0.170714 17 6 0 -1.338856 -1.142830 -0.178015 18 6 0 -0.024282 -0.774575 -0.826248 19 6 0 -0.024292 0.774569 -0.826252 20 1 0 -0.001259 -1.183439 -1.869191 21 1 0 -0.001286 1.183428 -1.869198 22 8 0 -1.871803 -2.209155 0.080879 23 8 0 -1.871813 2.209129 0.080908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503830 0.000000 3 C 2.451275 1.535505 0.000000 4 C 2.838847 2.508336 1.525496 0.000000 5 C 2.393223 2.578815 2.508335 1.535505 0.000000 6 C 1.344033 2.393223 2.838850 2.451273 1.503830 7 H 1.093174 2.254710 3.285345 3.848193 3.445459 8 H 2.192345 1.118137 2.198423 3.489576 3.696649 9 H 3.430477 2.180312 1.120798 2.185396 3.271669 10 H 3.856067 3.271676 2.185396 1.120798 2.180312 11 H 3.358102 3.696649 3.489575 2.198423 1.118137 12 H 2.175440 3.445459 3.848197 3.285343 2.254710 13 H 3.253440 3.266947 2.183149 1.119141 2.175591 14 H 2.736646 2.175591 1.119141 2.183149 3.266952 15 C 4.192111 3.510425 3.468011 2.922400 2.535523 16 O 4.600565 3.506214 3.471838 3.471849 3.506222 17 C 3.808127 2.535525 2.922411 3.468037 3.510437 18 C 2.441215 1.536416 2.492089 2.928095 2.521019 19 C 2.835780 2.521017 2.928087 2.492087 1.536416 20 H 2.744569 2.188159 3.474865 3.960472 3.300262 21 H 3.273207 3.300269 3.960469 3.474864 2.188159 22 O 4.608556 3.197589 3.550863 4.398724 4.649577 23 O 5.213161 4.649559 4.398682 3.550831 3.197578 6 7 8 9 10 6 C 0.000000 7 H 2.175440 0.000000 8 H 3.358102 2.476685 0.000000 9 H 3.856066 4.231448 2.533912 0.000000 10 H 3.430476 4.896730 4.186711 2.307293 0.000000 11 H 2.192345 4.336479 4.814220 4.186704 2.533909 12 H 1.093174 2.632011 4.336479 4.896730 4.231445 13 H 2.736639 4.114287 4.171025 2.929267 1.807270 14 H 3.253452 3.296234 2.511756 1.807270 2.929262 15 C 3.808127 5.236343 4.375508 3.423860 2.539549 16 O 4.600568 5.564412 4.075667 3.027041 3.027067 17 C 4.192114 4.626388 2.853340 2.539555 3.423902 18 C 2.835777 3.278108 2.192054 2.736114 3.325766 19 C 2.441217 3.850115 3.501859 3.325747 2.736117 20 H 3.273192 3.307427 2.507324 3.750182 4.418709 21 H 2.744579 4.143526 4.204916 4.418693 3.750181 22 O 5.213169 5.273875 3.096850 2.905039 4.316675 23 O 4.608552 6.280343 5.555263 4.316614 2.905000 11 12 13 14 15 11 H 0.000000 12 H 2.476685 0.000000 13 H 2.511760 3.296226 0.000000 14 H 4.171032 4.114302 2.303292 0.000000 15 C 2.853343 4.626391 3.946796 4.565261 0.000000 16 O 4.075679 5.564416 4.563492 4.563478 1.398473 17 C 4.375521 5.236346 4.565285 3.946803 2.285639 18 C 3.501860 3.850110 3.948667 3.467539 2.413443 19 C 2.192053 3.278111 3.467538 3.948663 1.511266 20 H 4.204907 4.143507 4.921076 4.331909 3.171865 21 H 2.507319 3.307438 4.331908 4.921081 2.156594 22 O 5.555282 6.280348 5.441459 4.408261 3.403926 23 O 3.096845 5.273877 4.408235 5.441417 1.219881 16 17 18 19 20 16 O 0.000000 17 C 1.398473 0.000000 18 C 2.400138 1.511265 0.000000 19 C 2.400138 2.413443 1.549145 0.000000 20 H 3.134169 2.156593 1.120460 2.218570 0.000000 21 H 3.134161 3.171856 2.218569 1.120460 2.366867 22 O 2.219440 1.219881 2.508831 3.624748 2.890295 23 O 2.219440 3.403926 3.624747 2.508831 4.337209 21 22 23 21 H 0.000000 22 O 4.337194 0.000000 23 O 2.890302 4.418285 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): 1.2964334 0.9083052 0.6770819 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 475.7458648109 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) = -0.159864700151 A.U. after 11 cycles Convg = 0.9411D-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=4.53D-06 Max=3.60D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.78D-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 -0.000034720 -0.000007292 -0.000117860 2 6 0.000102164 0.000011374 0.000131614 3 6 0.000401380 -0.000009187 0.000120637 4 6 0.000401363 0.000009092 0.000120675 5 6 0.000102189 -0.000011391 0.000131671 6 6 -0.000034714 0.000007268 -0.000117824 7 1 -0.000018470 0.000004273 -0.000019567 8 1 0.000007659 0.000001978 0.000010976 9 1 0.000063706 0.000004621 0.000027414 10 1 0.000063696 -0.000004629 0.000027420 11 1 0.000007663 -0.000001979 0.000010982 12 1 -0.000018464 -0.000004270 -0.000019561 13 1 0.000025485 -0.000005236 -0.000018487 14 1 0.000025478 0.000005231 -0.000018502 15 6 -0.000165004 -0.000027110 0.000007355 16 8 -0.000253832 0.000000013 -0.000570419 17 6 -0.000164962 0.000027182 0.000007383 18 6 -0.000014366 0.000006313 0.000268501 19 6 -0.000014366 -0.000006258 0.000268532 20 1 0.000001877 0.000003568 0.000020357 21 1 0.000001881 -0.000003560 0.000020359 22 8 -0.000242749 0.000035846 -0.000145729 23 8 -0.000242893 -0.000035847 -0.000145926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570419 RMS 0.000132180 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 = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.81689 # 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 2.408000 -0.672024 -0.665333 2 6 0 1.191604 -1.289433 -0.031076 3 6 0 1.104480 -0.762692 1.408267 4 6 0 1.104478 0.762721 1.408260 5 6 0 1.191594 1.289448 -0.031089 6 6 0 2.407994 0.672043 -0.665341 7 1 0 3.196364 -1.316137 -1.063574 8 1 0 1.219074 -2.407142 -0.045589 9 1 0 0.171216 -1.153569 1.890169 10 1 0 0.171215 1.153600 1.890163 11 1 0 1.219053 2.407157 -0.045614 12 1 0 3.196352 1.316158 -1.063589 13 1 0 1.975833 1.151654 1.993128 14 1 0 1.975834 -1.151617 1.993143 15 6 0 -1.342954 1.142987 -0.178121 16 8 0 -2.075679 -0.000013 0.157365 17 6 0 -1.342944 -1.143005 -0.178126 18 6 0 -0.023957 -0.774651 -0.816634 19 6 0 -0.023966 0.774647 -0.816637 20 1 0 0.000541 -1.181640 -1.860788 21 1 0 0.000519 1.181632 -1.860793 22 8 0 -1.879351 -2.208759 0.076016 23 8 0 -1.879366 2.208735 0.076032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504358 0.000000 3 C 2.450959 1.535173 0.000000 4 C 2.838565 2.508110 1.525412 0.000000 5 C 2.393592 2.578881 2.508109 1.535173 0.000000 6 C 1.344067 2.393592 2.838566 2.450958 1.504358 7 H 1.093158 2.255178 3.285160 3.848064 3.445897 8 H 2.192775 1.118141 2.197964 3.489246 3.696721 9 H 3.430114 2.179641 1.120713 2.185264 3.271198 10 H 3.855732 3.271202 2.185265 1.120713 2.179641 11 H 3.358423 3.696721 3.489246 2.197964 1.118141 12 H 2.175540 3.445897 3.848067 3.285159 2.255178 13 H 3.252689 3.266699 2.183126 1.119196 2.175195 14 H 2.735740 2.175195 1.119196 2.183126 3.266702 15 C 4.195390 3.516003 3.483988 2.941280 2.543030 16 O 4.607799 3.517564 3.501407 3.501414 3.517569 17 C 3.811664 2.543030 2.941287 3.484004 3.516011 18 C 2.438819 1.536128 2.494734 2.930363 2.520942 19 C 2.833762 2.520941 2.930358 2.494733 1.536128 20 H 2.735815 2.185886 3.475761 3.960541 3.297374 21 H 3.265139 3.297379 3.960539 3.475761 2.185886 22 O 4.614383 3.207397 3.573408 4.416763 4.656138 23 O 5.218229 4.656127 4.416737 3.573390 3.207391 6 7 8 9 10 6 C 0.000000 7 H 2.175541 0.000000 8 H 3.358423 2.477148 0.000000 9 H 3.855731 4.231140 2.533104 0.000000 10 H 3.430113 4.896498 4.186171 2.307169 0.000000 11 H 2.192775 4.336925 4.814299 4.186166 2.533102 12 H 1.093158 2.632296 4.336925 4.896498 4.231139 13 H 2.735735 4.113771 4.170621 2.929385 1.807554 14 H 3.252696 3.295494 2.511068 1.807555 2.929382 15 C 3.811664 5.238008 4.380065 3.441614 2.563322 16 O 4.607801 5.569319 4.085445 3.062979 3.062996 17 C 4.195392 4.628101 2.859990 2.563326 3.441641 18 C 2.833760 3.274852 2.191954 2.740156 3.329113 19 C 2.438821 3.847451 3.501920 3.329101 2.740158 20 H 3.265128 3.296503 2.506317 3.754943 4.421776 21 H 2.735822 4.133744 4.202278 4.421766 3.754942 22 O 5.218232 5.278098 3.107149 2.934178 4.336058 23 O 4.614381 6.283826 5.560706 4.336020 2.934155 11 12 13 14 15 11 H 0.000000 12 H 2.477148 0.000000 13 H 2.511070 3.295489 0.000000 14 H 4.170626 4.113781 2.303270 0.000000 15 C 2.859994 4.628103 3.965948 4.581915 0.000000 16 O 4.085453 5.569322 4.594683 4.594674 1.398530 17 C 4.380073 5.238009 4.581931 3.965952 2.285993 18 C 3.501920 3.847448 3.950262 3.469310 2.413460 19 C 2.191954 3.274854 3.469310 3.950260 1.510995 20 H 4.202272 4.133731 4.919218 4.330759 3.168633 21 H 2.506314 3.296510 4.330758 4.919221 2.153554 22 O 5.560717 6.283828 5.461697 4.433438 3.403896 23 O 3.107149 5.278101 4.433423 5.461670 1.219898 16 17 18 19 20 16 O 0.000000 17 C 1.398530 0.000000 18 C 2.399646 1.510995 0.000000 19 C 2.399647 2.413460 1.549298 0.000000 20 H 3.127278 2.153554 1.120936 2.217636 0.000000 21 H 3.127274 3.168627 2.217636 1.120936 2.363271 22 O 2.218946 1.219898 2.509179 3.624913 2.887936 23 O 2.218946 3.403896 3.624912 2.509179 4.333585 21 22 23 21 H 0.000000 22 O 4.333576 0.000000 23 O 2.887940 4.417494 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): 1.2962204 0.9035955 0.6746092 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 475.4022710942 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) = -0.159909057001 A.U. after 11 cycles Convg = 0.8453D-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=3.70D-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 -0.000016067 -0.000010945 0.000002370 2 6 0.000025686 0.000014780 0.000021339 3 6 0.000035387 -0.000011205 -0.000002025 4 6 0.000035362 0.000011132 -0.000002005 5 6 0.000025694 -0.000014797 0.000021371 6 6 -0.000016070 0.000010964 0.000002413 7 1 -0.000016296 0.000008011 0.000006422 8 1 0.000001019 0.000002442 0.000001411 9 1 0.000027905 0.000005050 0.000001664 10 1 0.000027892 -0.000005058 0.000001675 11 1 0.000001024 -0.000002443 0.000001418 12 1 -0.000016286 -0.000007998 0.000006421 13 1 -0.000016999 -0.000005851 -0.000015642 14 1 -0.000017013 0.000005858 -0.000015662 15 6 -0.000059598 -0.000017028 0.000008107 16 8 0.000091909 -0.000000002 -0.000076197 17 6 -0.000059580 0.000017114 0.000008124 18 6 -0.000023875 0.000006535 0.000036966 19 6 -0.000023896 -0.000006516 0.000036977 20 1 -0.000002009 -0.000000079 0.000003463 21 1 -0.000002010 0.000000081 0.000003467 22 8 -0.000001087 0.000025701 -0.000025970 23 8 -0.000001093 -0.000025745 -0.000026107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091909 RMS 0.000023606 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 2.408574 -0.672016 -0.662835 2 6 0 1.189995 -1.289413 -0.033449 3 6 0 1.096836 -0.762710 1.405679 4 6 0 1.096835 0.762745 1.405670 5 6 0 1.189985 1.289429 -0.033466 6 6 0 2.408568 0.672033 -0.662845 7 1 0 3.198669 -1.316069 -1.057712 8 1 0 1.217473 -2.407118 -0.048057 9 1 0 0.161690 -1.153609 1.883950 10 1 0 0.161694 1.153650 1.883942 11 1 0 1.217453 2.407134 -0.048090 12 1 0 3.198657 1.316087 -1.057733 13 1 0 1.965674 1.151651 1.994193 14 1 0 1.965670 -1.151608 1.994213 15 6 0 -1.340928 1.142894 -0.178121 16 8 0 -2.070733 -0.000014 0.163614 17 6 0 -1.340920 -1.142914 -0.178129 18 6 0 -0.024135 -0.774613 -0.821484 19 6 0 -0.024145 0.774608 -0.821487 20 1 0 -0.000370 -1.182542 -1.865030 21 1 0 -0.000396 1.182532 -1.865036 22 8 0 -1.875446 -2.208936 0.078755 23 8 0 -1.875458 2.208910 0.078781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504074 0.000000 3 C 2.451047 1.535313 0.000000 4 C 2.838646 2.508205 1.525455 0.000000 5 C 2.393393 2.578842 2.508204 1.535313 0.000000 6 C 1.344050 2.393393 2.838648 2.451046 1.504074 7 H 1.093153 2.254905 3.285150 3.848042 3.445651 8 H 2.192545 1.118139 2.198177 3.489400 3.696678 9 H 3.430237 2.179971 1.120732 2.185328 3.271438 10 H 3.855853 3.271444 2.185328 1.120732 2.179971 11 H 3.358251 3.696678 3.489399 2.198177 1.118139 12 H 2.175484 3.445651 3.848045 3.285148 2.254905 13 H 3.252955 3.266773 2.183119 1.119146 2.175334 14 H 2.736069 2.175334 1.119146 2.183119 3.266777 15 C 4.193759 3.513207 3.475981 2.931825 2.539275 16 O 4.604214 3.511941 3.486821 3.486831 3.511948 17 C 3.809906 2.539276 2.931834 3.476004 3.513217 18 C 2.440034 1.536271 2.493386 2.929208 2.520977 19 C 2.834786 2.520976 2.929200 2.493384 1.536271 20 H 2.740241 2.187026 3.475293 3.960490 3.298820 21 H 3.269216 3.298826 3.960487 3.475292 2.187026 22 O 4.611389 3.202349 3.561847 4.407499 4.652743 23 O 5.215617 4.652727 4.407462 3.561820 3.202341 6 7 8 9 10 6 C 0.000000 7 H 2.175484 0.000000 8 H 3.358251 2.476879 0.000000 9 H 3.855852 4.231195 2.533499 0.000000 10 H 3.430237 4.896536 4.186450 2.307258 0.000000 11 H 2.192545 4.336680 4.814253 4.186443 2.533496 12 H 1.093153 2.632156 4.336680 4.896536 4.231192 13 H 2.736063 4.113884 4.170783 2.929289 1.807347 14 H 3.252966 3.295691 2.511369 1.807347 2.929284 15 C 3.809906 5.237187 4.377776 3.432772 2.551488 16 O 4.604217 5.566887 4.080594 3.045333 3.045356 17 C 4.193762 4.627258 2.856659 2.551494 3.432811 18 C 2.834783 3.276499 2.191997 2.738164 3.327471 19 C 2.440036 3.848800 3.501884 3.327453 2.738167 20 H 3.269202 3.302037 2.506815 3.752593 4.420277 21 H 2.740251 4.138696 4.203594 4.420263 3.752592 22 O 5.215624 5.275928 3.101855 2.919310 4.326155 23 O 4.611386 6.282028 5.557880 4.326101 2.919276 11 12 13 14 15 11 H 0.000000 12 H 2.476879 0.000000 13 H 2.511372 3.295684 0.000000 14 H 4.170789 4.113898 2.303260 0.000000 15 C 2.856663 4.627261 3.956341 4.573551 0.000000 16 O 4.080606 5.566891 4.579293 4.579281 1.398440 17 C 4.377788 5.237189 4.573573 3.956347 2.285808 18 C 3.501884 3.848796 3.949413 3.468371 2.413441 19 C 2.191997 3.276502 3.468370 3.949410 1.511117 20 H 4.203586 4.138678 4.920100 4.331285 3.170239 21 H 2.506811 3.302048 4.331285 4.920105 2.155059 22 O 5.557897 6.282031 5.451298 4.420531 3.403889 23 O 3.101853 5.275931 4.420509 5.451260 1.219882 16 17 18 19 20 16 O 0.000000 17 C 1.398440 0.000000 18 C 2.399788 1.511117 0.000000 19 C 2.399789 2.413441 1.549221 0.000000 20 H 3.130522 2.155059 1.120696 2.218103 0.000000 21 H 3.130515 3.170230 2.218103 1.120696 2.365074 22 O 2.219161 1.219882 2.508997 3.624816 2.889238 23 O 2.219161 3.403889 3.624816 2.508998 4.335470 21 22 23 21 H 0.000000 22 O 4.335458 0.000000 23 O 2.889245 4.417846 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): 1.2963538 0.9059736 0.6758585 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 475.5771904159 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) = -0.159896364979 A.U. after 11 cycles Convg = 0.3868D-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 -0.000019978 -0.000002962 -0.000066882 2 6 0.000049857 0.000003259 0.000069771 3 6 0.000216824 -0.000002257 0.000069295 4 6 0.000216802 0.000002170 0.000069326 5 6 0.000049861 -0.000003278 0.000069829 6 6 -0.000019972 0.000002971 -0.000066832 7 1 -0.000009373 0.000001837 -0.000011657 8 1 0.000003879 0.000000566 0.000005982 9 1 0.000028832 0.000001325 0.000014640 10 1 0.000028824 -0.000001337 0.000014641 11 1 0.000003881 -0.000000567 0.000005993 12 1 -0.000009369 -0.000001833 -0.000011649 13 1 0.000018978 -0.000001477 -0.000006465 14 1 0.000018980 0.000001473 -0.000006477 15 6 -0.000071221 -0.000001740 -0.000000310 16 8 -0.000166317 0.000000012 -0.000271862 17 6 -0.000071204 0.000001794 -0.000000274 18 6 -0.000001489 0.000000606 0.000140903 19 6 -0.000001486 -0.000000577 0.000140922 20 1 0.000001599 0.000002057 0.000010530 21 1 0.000001604 -0.000002052 0.000010533 22 8 -0.000134711 0.000013570 -0.000089894 23 8 -0.000134802 -0.000013560 -0.000090062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271862 RMS 0.000069796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000160 Magnitude of corrector gradient = 0.0005785736 Magnitude of analytic gradient = 0.0005797731 Magnitude of difference = 0.0000451269 Angle between gradients (degrees)= 4.4638 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 = 5.94944 # 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 2.407477 -0.672033 -0.667687 2 6 0 1.193163 -1.289447 -0.028798 3 6 0 1.111997 -0.762672 1.410732 4 6 0 1.111995 0.762701 1.410725 5 6 0 1.193153 1.289462 -0.028811 6 6 0 2.407471 0.672050 -0.667695 7 1 0 3.194207 -1.316211 -1.069038 8 1 0 1.220614 -2.407160 -0.043234 9 1 0 0.180676 -1.153552 1.896305 10 1 0 0.180675 1.153583 1.896298 11 1 0 1.220595 2.407174 -0.043258 12 1 0 3.194196 1.316230 -1.069053 13 1 0 1.985852 1.151643 1.991926 14 1 0 1.985853 -1.151606 1.991941 15 6 0 -1.345038 1.143080 -0.178310 16 8 0 -2.081153 -0.000013 0.149696 17 6 0 -1.345028 -1.143098 -0.178316 18 6 0 -0.023808 -0.774692 -0.811918 19 6 0 -0.023817 0.774690 -0.811921 20 1 0 0.001440 -1.180737 -1.856679 21 1 0 0.001418 1.180732 -1.856683 22 8 0 -1.882856 -2.208516 0.074276 23 8 0 -1.882874 2.208492 0.074292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504638 0.000000 3 C 2.450777 1.535033 0.000000 4 C 2.838403 2.508012 1.525373 0.000000 5 C 2.393785 2.578909 2.508012 1.535033 0.000000 6 C 1.344083 2.393784 2.838404 2.450776 1.504638 7 H 1.093157 2.255436 3.285006 3.847948 3.446131 8 H 2.193000 1.118143 2.197761 3.489099 3.696752 9 H 3.429950 2.179362 1.120681 2.185216 3.271008 10 H 3.855585 3.271013 2.185216 1.120681 2.179362 11 H 3.358589 3.696751 3.489098 2.197761 1.118143 12 H 2.175595 3.446131 3.847950 3.285004 2.255436 13 H 3.252246 3.266589 2.183119 1.119240 2.175027 14 H 2.735211 2.175027 1.119240 2.183119 3.266592 15 C 4.197081 3.518807 3.491986 2.950717 2.546800 16 O 4.611672 3.523584 3.516826 3.516833 3.523590 17 C 3.813486 2.546799 2.950723 3.492002 3.518815 18 C 2.437722 1.535991 2.496071 2.931513 2.520909 19 C 2.832843 2.520909 2.931508 2.496070 1.535991 20 H 2.731574 2.184759 3.476218 3.960582 3.295932 21 H 3.261222 3.295937 3.960581 3.476217 2.184759 22 O 4.617168 3.212041 3.584093 4.425309 4.659218 23 O 5.220638 4.659207 4.425284 3.584076 3.212038 6 7 8 9 10 6 C 0.000000 7 H 2.175595 0.000000 8 H 3.358588 2.477401 0.000000 9 H 3.855584 4.230967 2.532748 0.000000 10 H 3.429949 4.896374 4.185946 2.307135 0.000000 11 H 2.193000 4.337161 4.814334 4.185942 2.532746 12 H 1.093157 2.632441 4.337161 4.896373 4.230965 13 H 2.735206 4.113384 4.170437 2.929458 1.807709 14 H 3.252252 3.294967 2.510765 1.807709 2.929456 15 C 3.813487 5.238917 4.382352 3.450557 2.575249 16 O 4.611674 5.571994 4.090628 3.081747 3.081763 17 C 4.197082 4.629040 2.863322 2.575254 3.450585 18 C 2.832840 3.273374 2.191896 2.742229 3.330840 19 C 2.437724 3.846252 3.501950 3.330828 2.742230 20 H 3.261210 3.291276 2.505810 3.757360 4.423349 21 H 2.731582 4.129045 4.200952 4.423339 3.757357 22 O 5.220641 5.280147 3.112040 2.948034 4.345301 23 O 4.617169 6.285498 5.563244 4.345262 2.948011 11 12 13 14 15 11 H 0.000000 12 H 2.477401 0.000000 13 H 2.510767 3.294962 0.000000 14 H 4.170440 4.113392 2.303249 0.000000 15 C 2.863327 4.629044 3.975528 4.590251 0.000000 16 O 4.090638 5.571997 4.610927 4.610918 1.398612 17 C 4.382361 5.238918 4.590266 3.975532 2.286178 18 C 3.501950 3.846248 3.951082 3.470220 2.413495 19 C 2.191896 3.273376 3.470219 3.951079 1.510893 20 H 4.200946 4.129031 4.918298 4.330199 3.167025 21 H 2.505806 3.291285 4.330198 4.918301 2.152044 22 O 5.563256 6.285499 5.471285 4.445380 3.403857 23 O 3.112043 5.280152 4.445367 5.471259 1.219909 16 17 18 19 20 16 O 0.000000 17 C 1.398612 0.000000 18 C 2.399479 1.510892 0.000000 19 C 2.399479 2.413495 1.549382 0.000000 20 H 3.123594 2.152044 1.121176 2.217172 0.000000 21 H 3.123590 3.167019 2.217172 1.121176 2.361469 22 O 2.218670 1.219909 2.509432 3.625036 2.887124 23 O 2.218669 3.403857 3.625036 2.509433 4.331993 21 22 23 21 H 0.000000 22 O 4.331984 0.000000 23 O 2.887128 4.417008 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): 1.2961483 0.9012512 0.6733770 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 475.2302908974 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) = -0.159902946745 A.U. after 11 cycles Convg = 0.8858D-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=8.06D-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 -0.000020663 -0.000015763 0.000061645 2 6 -0.000006302 0.000022261 -0.000021267 3 6 -0.000142423 -0.000016994 -0.000063094 4 6 -0.000142470 0.000016889 -0.000063061 5 6 -0.000006330 -0.000022267 -0.000021226 6 6 -0.000020700 0.000015830 0.000061636 7 1 -0.000020642 0.000011822 0.000019935 8 1 -0.000002074 0.000003658 -0.000002233 9 1 0.000020941 0.000007303 -0.000010352 10 1 0.000020934 -0.000007311 -0.000010329 11 1 -0.000002082 -0.000003660 -0.000002226 12 1 -0.000020639 -0.000011800 0.000019928 13 1 -0.000046339 -0.000008696 -0.000020286 14 1 -0.000046363 0.000008698 -0.000020297 15 6 -0.000037576 -0.000040421 0.000015294 16 8 0.000355145 -0.000000013 0.000160086 17 6 -0.000037528 0.000040481 0.000015335 18 6 -0.000042933 0.000012963 -0.000065616 19 6 -0.000042952 -0.000012971 -0.000065627 20 1 -0.000004816 -0.000002081 -0.000003210 21 1 -0.000004818 0.000002076 -0.000003212 22 8 0.000125260 0.000019040 0.000009155 23 8 0.000125370 -0.000019046 0.000009022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355145 RMS 0.000062764 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= -0.0000036404 Current lowest Hessian eigenvalue = 0.0001903930 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 2.407986 -0.672025 -0.665265 2 6 0 1.191565 -1.289430 -0.031097 3 6 0 1.104441 -0.762691 1.408224 4 6 0 1.104440 0.762722 1.408216 5 6 0 1.191555 1.289445 -0.031111 6 6 0 2.407979 0.672042 -0.665273 7 1 0 3.196373 -1.316140 -1.063411 8 1 0 1.219026 -2.407139 -0.045616 9 1 0 0.171249 -1.153584 1.890202 10 1 0 0.171250 1.153619 1.890195 11 1 0 1.219007 2.407154 -0.045644 12 1 0 3.196361 1.316160 -1.063428 13 1 0 1.975809 1.151641 1.993036 14 1 0 1.975808 -1.151602 1.993053 15 6 0 -1.342983 1.142986 -0.178202 16 8 0 -2.075821 -0.000013 0.156868 17 6 0 -1.342973 -1.143004 -0.178209 18 6 0 -0.023981 -0.774651 -0.816680 19 6 0 -0.023990 0.774647 -0.816683 20 1 0 0.000534 -1.181640 -1.860833 21 1 0 0.000510 1.181632 -1.860837 22 8 0 -1.879198 -2.208741 0.076343 23 8 0 -1.879214 2.208716 0.076364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504339 0.000000 3 C 2.450878 1.535151 0.000000 4 C 2.838495 2.508095 1.525413 0.000000 5 C 2.393578 2.578875 2.508094 1.535151 0.000000 6 C 1.344067 2.393578 2.838496 2.450877 1.504339 7 H 1.093142 2.255136 3.285036 3.847960 3.445869 8 H 2.192763 1.118141 2.197951 3.489237 3.696714 9 H 3.430058 2.179653 1.120691 2.185265 3.271217 10 H 3.855688 3.271222 2.185265 1.120691 2.179654 11 H 3.358413 3.696714 3.489237 2.197952 1.118141 12 H 2.175534 3.445868 3.847962 3.285035 2.255136 13 H 3.252552 3.266646 2.183106 1.119177 2.175136 14 H 2.735585 2.175136 1.119177 2.183106 3.266650 15 C 4.195385 3.515995 3.483997 2.941293 2.543024 16 O 4.607822 3.517633 3.501663 3.501671 3.517639 17 C 3.811658 2.543024 2.941300 3.484016 3.516004 18 C 2.438835 1.536129 2.494730 2.930360 2.520940 19 C 2.833777 2.520939 2.930354 2.494729 1.536128 20 H 2.735858 2.185888 3.475754 3.960535 3.297374 21 H 3.265176 3.297379 3.960533 3.475753 2.185889 22 O 4.614263 3.207221 3.573104 4.416511 4.656004 23 O 5.218118 4.655991 4.416481 3.573082 3.207215 6 7 8 9 10 6 C 0.000000 7 H 2.175534 0.000000 8 H 3.358413 2.477112 0.000000 9 H 3.855687 4.231031 2.533106 0.000000 10 H 3.430057 4.896414 4.186191 2.307203 0.000000 11 H 2.192763 4.336905 4.814293 4.186186 2.533104 12 H 1.093142 2.632300 4.336905 4.896413 4.231029 13 H 2.735579 4.113586 4.170580 2.929347 1.807488 14 H 3.252560 3.295273 2.511028 1.807488 2.929343 15 C 3.811659 5.238000 4.380052 3.441719 2.563451 16 O 4.607824 5.569318 4.085496 3.063413 3.063432 17 C 4.195387 4.628091 2.859976 2.563456 3.441750 18 C 2.833774 3.274869 2.191945 2.740240 3.329191 19 C 2.438837 3.847467 3.501913 3.329177 2.740242 20 H 3.265164 3.296568 2.506309 3.755022 4.421853 21 H 2.735866 4.133799 4.202272 4.421841 3.755021 22 O 5.218122 5.277992 3.106965 2.933901 4.335880 23 O 4.614262 6.283731 5.560583 4.335835 2.933874 11 12 13 14 15 11 H 0.000000 12 H 2.477112 0.000000 13 H 2.511031 3.295267 0.000000 14 H 4.170584 4.113596 2.303243 0.000000 15 C 2.859980 4.628094 3.965946 4.581905 0.000000 16 O 4.085506 5.569321 4.594946 4.594935 1.398489 17 C 4.380062 5.238001 4.581923 3.965950 2.285990 18 C 3.501913 3.847463 3.950223 3.469272 2.413452 19 C 2.191945 3.274871 3.469271 3.950221 1.510984 20 H 4.202265 4.133784 4.919168 4.330710 3.168622 21 H 2.506305 3.296577 4.330709 4.919172 2.153538 22 O 5.560597 6.283733 5.461406 4.433102 3.403879 23 O 3.106965 5.277996 4.433085 5.461376 1.219889 16 17 18 19 20 16 O 0.000000 17 C 1.398489 0.000000 18 C 2.399564 1.510984 0.000000 19 C 2.399565 2.413452 1.549297 0.000000 20 H 3.127076 2.153538 1.120935 2.217636 0.000000 21 H 3.127071 3.168615 2.217635 1.120935 2.363272 22 O 2.218923 1.219889 2.509171 3.624899 2.888076 23 O 2.218923 3.403878 3.624899 2.509171 4.333670 21 22 23 21 H 0.000000 22 O 4.333659 0.000000 23 O 2.888081 4.417457 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): 1.2962441 0.9036238 0.6746238 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 475.4053421525 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) = -0.159909051809 A.U. after 11 cycles Convg = 0.4067D-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 -0.000010840 -0.000003971 -0.000007040 2 6 0.000012810 0.000005387 0.000016567 3 6 0.000034578 -0.000004095 0.000007849 4 6 0.000034549 0.000004014 0.000007879 5 6 0.000012794 -0.000005401 0.000016619 6 6 -0.000010897 0.000003954 -0.000006976 7 1 -0.000006956 0.000002866 0.000000424 8 1 0.000000713 0.000000898 0.000001398 9 1 0.000012808 0.000001848 0.000002327 10 1 0.000012803 -0.000001860 0.000002332 11 1 0.000000711 -0.000000897 0.000001407 12 1 -0.000006897 -0.000002809 0.000000398 13 1 -0.000003549 -0.000002187 -0.000005968 14 1 -0.000003548 0.000002183 -0.000005976 15 6 -0.000028173 -0.000009749 0.000003476 16 8 0.000029737 0.000000008 -0.000036587 17 6 -0.000028163 0.000009787 0.000003513 18 6 -0.000009407 0.000002972 0.000027952 19 6 -0.000009407 -0.000002966 0.000027960 20 1 -0.000000496 0.000000193 0.000002545 21 1 -0.000000490 -0.000000192 0.000002545 22 8 -0.000016326 0.000006651 -0.000031255 23 8 -0.000016353 -0.000006635 -0.000031391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036587 RMS 0.000013620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047412 Magnitude of corrector gradient = 0.0000861158 Magnitude of analytic gradient = 0.0001131364 Magnitude of difference = 0.0000760434 Angle between gradients (degrees)= 42.2083 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 2.408250 -0.672020 -0.664036 2 6 0 1.190766 -1.289419 -0.032263 3 6 0 1.100655 -0.762700 1.406945 4 6 0 1.100654 0.762733 1.406937 5 6 0 1.190756 1.289434 -0.032279 6 6 0 2.408243 0.672038 -0.664046 7 1 0 3.197478 -1.316106 -1.060538 8 1 0 1.218232 -2.407126 -0.046828 9 1 0 0.166542 -1.153603 1.887134 10 1 0 0.166544 1.153640 1.887127 11 1 0 1.218213 2.407141 -0.046858 12 1 0 3.197466 1.316125 -1.060557 13 1 0 1.970771 1.151639 1.993563 14 1 0 1.970769 -1.151598 1.993582 15 6 0 -1.341965 1.142937 -0.178170 16 8 0 -2.073205 -0.000013 0.160268 17 6 0 -1.341956 -1.142956 -0.178177 18 6 0 -0.024073 -0.774630 -0.819074 19 6 0 -0.024083 0.774626 -0.819077 20 1 0 0.000071 -1.182091 -1.862922 21 1 0 0.000047 1.182082 -1.862927 22 8 0 -1.877321 -2.208839 0.077519 23 8 0 -1.877335 2.208814 0.077542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504189 0.000000 3 C 2.450916 1.535211 0.000000 4 C 2.838530 2.508136 1.525434 0.000000 5 C 2.393473 2.578853 2.508135 1.535211 0.000000 6 C 1.344058 2.393473 2.838532 2.450915 1.504189 7 H 1.093134 2.254984 3.285026 3.847944 3.445735 8 H 2.192642 1.118139 2.198049 3.489307 3.696691 9 H 3.430109 2.179809 1.120693 2.185291 3.271329 10 H 3.855738 3.271334 2.185292 1.120693 2.179809 11 H 3.358323 3.696691 3.489307 2.198049 1.118139 12 H 2.175503 3.445735 3.847947 3.285025 2.254984 13 H 3.252684 3.266671 2.183098 1.119143 2.175189 14 H 2.735747 2.175188 1.119143 2.183098 3.266675 15 C 4.194549 3.514594 3.480005 2.936580 2.541145 16 O 4.605921 3.514704 3.494179 3.494188 3.514711 17 C 3.810759 2.541146 2.936589 3.480026 3.514604 18 C 2.439418 1.536201 2.494057 2.929782 2.520956 19 C 2.834266 2.520955 2.929775 2.494055 1.536201 20 H 2.738033 2.186455 3.475516 3.960505 3.298094 21 H 3.267182 3.298100 3.960503 3.475515 2.186456 22 O 4.612790 3.204769 3.567497 4.412021 4.654360 23 O 5.216836 4.654346 4.411988 3.567472 3.204762 6 7 8 9 10 6 C 0.000000 7 H 2.175503 0.000000 8 H 3.358323 2.476963 0.000000 9 H 3.855737 4.231046 2.533295 0.000000 10 H 3.430108 4.896421 4.186322 2.307243 0.000000 11 H 2.192642 4.336774 4.814267 4.186316 2.533293 12 H 1.093134 2.632231 4.336774 4.896421 4.231044 13 H 2.735742 4.113649 4.170650 2.929285 1.807365 14 H 3.252693 3.295379 2.511162 1.807366 2.929281 15 C 3.810759 5.237557 4.378905 3.437320 2.557570 16 O 4.605923 5.567995 4.082970 3.054391 3.054412 17 C 4.194552 4.627635 2.858311 2.557575 3.437355 18 C 2.834263 3.275652 2.191969 2.739255 3.328376 19 C 2.439420 3.848106 3.501894 3.328360 2.739258 20 H 3.267169 3.299272 2.506557 3.753858 4.421111 21 H 2.738042 4.136223 4.202929 4.421098 3.753857 22 O 5.216841 5.276905 3.104389 2.926706 4.331089 23 O 4.612788 6.282835 5.559218 4.331040 2.926676 11 12 13 14 15 11 H 0.000000 12 H 2.476963 0.000000 13 H 2.511165 3.295373 0.000000 14 H 4.170655 4.113660 2.303237 0.000000 15 C 2.858315 4.627638 3.961151 4.577729 0.000000 16 O 4.082981 5.567999 4.587049 4.587037 1.398424 17 C 4.378915 5.237559 4.577748 3.961156 2.285893 18 C 3.501894 3.848102 3.949790 3.468794 2.413433 19 C 2.191969 3.275654 3.468793 3.949787 1.511035 20 H 4.202921 4.136207 4.919597 4.330959 3.169417 21 H 2.506553 3.299281 4.330958 4.919601 2.154283 22 O 5.559233 6.282838 5.456359 4.426833 3.403878 23 O 3.104388 5.276908 4.426813 5.456325 1.219878 16 17 18 19 20 16 O 0.000000 17 C 1.398424 0.000000 18 C 2.399601 1.511035 0.000000 19 C 2.399601 2.413433 1.549256 0.000000 20 H 3.128751 2.154283 1.120815 2.217867 0.000000 21 H 3.128745 3.169410 2.217867 1.120815 2.364173 22 O 2.219038 1.219878 2.509056 3.624836 2.888620 23 O 2.219038 3.403878 3.624836 2.509056 4.334546 21 22 23 21 H 0.000000 22 O 4.334534 0.000000 23 O 2.888626 4.417653 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): 1.2963045 0.9048142 0.6752491 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 475.4934112554 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) = -0.159905061301 A.U. after 10 cycles Convg = 0.9038D-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 -0.000008171 0.000002525 -0.000042429 2 6 0.000019763 -0.000004007 0.000036348 3 6 0.000124231 0.000003079 0.000045168 4 6 0.000124204 -0.000003161 0.000045198 5 6 0.000019752 0.000003993 0.000036411 6 6 -0.000008157 -0.000002492 -0.000042395 7 1 0.000000325 -0.000002064 -0.000010179 8 1 0.000001948 -0.000000639 0.000003380 9 1 0.000007984 -0.000001196 0.000009504 10 1 0.000007979 0.000001182 0.000009503 11 1 0.000001946 0.000000637 0.000003392 12 1 0.000000308 0.000002054 -0.000010162 13 1 0.000019562 0.000001381 0.000001827 14 1 0.000019573 -0.000001388 0.000001821 15 6 -0.000020301 0.000007305 -0.000003301 16 8 -0.000136151 0.000000018 -0.000128315 17 6 -0.000020295 -0.000007287 -0.000003261 18 6 0.000008414 -0.000002417 0.000074464 19 6 0.000008425 0.000002434 0.000074478 20 1 0.000001868 0.000001374 0.000005436 21 1 0.000001876 -0.000001370 0.000005438 22 8 -0.000087502 -0.000001974 -0.000056090 23 8 -0.000087582 0.000002014 -0.000056235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136151 RMS 0.000040363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035073 Magnitude of corrector gradient = 0.0003321625 Magnitude of analytic gradient = 0.0003352793 Magnitude of difference = 0.0000477514 Angle between gradients (degrees)= 8.1879 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000036238 Current lowest Hessian eigenvalue = 0.0000036423 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 = 6.01573 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000956 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368691 -0.703266 -0.653359 2 6 0 1.452333 -1.359416 0.150223 3 6 0 1.030539 -0.760963 1.446454 4 6 0 1.030551 0.760983 1.446445 5 6 0 1.452240 1.359416 0.150165 6 6 0 2.368641 0.703292 -0.653399 7 1 0 2.970291 -1.251871 -1.392601 8 1 0 1.278641 -2.442309 0.041140 9 1 0 0.019086 -1.146571 1.748360 10 1 0 0.019133 1.146615 1.748439 11 1 0 1.278496 2.442302 0.041052 12 1 0 2.970206 1.251906 -1.392663 13 1 0 1.754333 1.129236 2.227462 14 1 0 1.754238 -1.129221 2.227545 15 6 0 -1.361060 1.139829 -0.230241 16 8 0 -2.012825 -0.000009 0.283153 17 6 0 -1.361056 -1.139844 -0.230257 18 6 0 -0.240229 -0.698435 -1.104367 19 6 0 -0.240225 0.698430 -1.104361 20 1 0 0.146035 -1.353134 -1.889261 21 1 0 0.145951 1.353110 -1.889321 22 8 0 -1.820683 -2.219003 0.105691 23 8 0 -1.820668 2.218988 0.105731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384192 0.000000 3 C 2.490621 1.488715 0.000000 4 C 2.888567 2.520751 1.521946 0.000000 5 C 2.395869 2.718832 2.520754 1.488719 0.000000 6 C 1.406558 2.395869 2.888588 2.490614 1.384199 7 H 1.099714 2.167042 3.473308 3.984264 3.391671 8 H 2.166751 1.102146 2.205309 3.506781 3.807248 9 H 3.389014 2.157207 1.123778 2.180133 3.299716 10 H 3.835507 3.299780 2.180135 1.123778 2.157210 11 H 3.400784 3.807256 3.506785 2.205321 1.102150 12 H 2.175107 3.391672 3.984287 3.473299 2.167049 13 H 3.469096 3.255689 2.169493 1.126702 2.111730 14 H 2.976339 2.111730 1.126702 2.169496 3.255767 15 C 4.181754 3.782348 3.484833 2.945268 2.847381 16 O 4.535339 3.724645 3.345801 3.345817 3.724566 17 C 3.778971 2.847479 2.945274 3.484861 3.782282 18 C 2.647620 2.208089 2.850517 3.201784 2.945004 19 C 2.995763 2.945074 3.201769 2.850508 2.207979 20 H 2.624877 2.421972 3.501430 4.047073 3.636394 21 H 3.270605 3.636505 4.047122 3.501495 2.421969 22 O 4.519343 3.384303 3.471742 4.336758 4.849647 23 O 5.163963 4.849690 4.336707 3.471706 3.384194 6 7 8 9 10 6 C 0.000000 7 H 2.175101 0.000000 8 H 3.400778 2.516831 0.000000 9 H 3.835472 4.311188 2.485963 0.000000 10 H 3.389033 4.932363 4.169125 2.293186 0.000000 11 H 2.166757 4.308648 4.884611 4.169056 2.485955 12 H 1.099714 2.503777 4.308644 4.932325 4.311199 13 H 2.976266 4.500342 4.214525 2.901710 1.800190 14 H 3.469212 3.820901 2.594371 1.800187 2.901648 15 C 3.778928 5.082510 4.457956 3.323746 2.412500 16 O 4.535306 5.404328 4.105745 2.755013 2.755116 17 C 4.181727 4.485996 2.956022 2.412418 3.323862 18 C 2.995732 3.270598 2.580745 2.899331 3.407342 19 C 2.647559 3.767515 3.671970 3.407240 2.899414 20 H 3.270508 2.869381 2.489085 3.645692 4.415621 21 H 2.624903 3.874217 4.406231 4.415566 3.645823 22 O 5.163957 5.112109 3.108028 2.689464 4.172640 23 O 4.519284 6.102882 5.597998 4.172519 2.689488 11 12 13 14 15 11 H 0.000000 12 H 2.516836 0.000000 13 H 2.594408 3.820824 0.000000 14 H 4.214600 4.500472 2.258457 0.000000 15 C 2.955891 4.485939 3.968134 4.571037 0.000000 16 O 4.105641 5.404281 4.387141 4.387088 1.409823 17 C 4.457871 5.082469 4.571078 3.968118 2.279673 18 C 3.671884 3.767471 4.291822 3.907059 2.323698 19 C 2.580614 3.270523 3.907031 4.291827 1.488351 20 H 4.406122 3.874117 5.069141 4.425443 3.352394 21 H 2.489043 2.869378 4.425484 5.069234 2.251470 22 O 5.597933 6.102859 5.337916 4.297667 3.406736 23 O 3.107873 5.112036 4.297667 5.337842 1.220124 16 17 18 19 20 16 O 0.000000 17 C 1.409829 0.000000 18 C 2.356928 1.488343 0.000000 19 C 2.356931 2.323698 1.396865 0.000000 20 H 3.348285 2.251468 1.092653 2.230288 0.000000 21 H 3.348267 3.352370 2.230274 1.092657 2.706244 22 O 2.234356 1.220124 2.504836 3.531783 2.932157 23 O 2.234357 3.406742 3.531782 2.504840 4.539601 21 22 23 21 H 0.000000 22 O 4.539572 0.000000 23 O 2.932162 4.437991 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): 1.2175935 0.8785700 0.6743765 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 470.3371311763 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) = -0.512107477206E-01 A.U. after 16 cycles Convg = 0.7421D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.89D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=9.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.48D-07 Max=1.89D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.86D-08 Max=4.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.58D-09 Max=6.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906194 -0.002080074 0.000798186 2 6 0.007833948 -0.002292727 0.004343202 3 6 0.000021916 -0.000000251 -0.000045762 4 6 0.000021651 0.000001479 -0.000046548 5 6 0.007839189 0.002295577 0.004342984 6 6 -0.000906219 0.002081321 0.000802805 7 1 -0.000435206 0.000155439 -0.000308442 8 1 0.000187460 -0.000018318 0.000185440 9 1 -0.000029027 -0.000025151 -0.000221328 10 1 -0.000029291 0.000024505 -0.000222157 11 1 0.000188215 0.000016349 0.000186952 12 1 -0.000435794 -0.000155926 -0.000308756 13 1 -0.000191098 -0.000076536 0.000205552 14 1 -0.000190779 0.000076931 0.000205758 15 6 -0.000764471 0.000022173 0.000208855 16 8 -0.000433261 -0.000000628 0.001024467 17 6 -0.000766414 -0.000020746 0.000207710 18 6 -0.006239951 0.001918261 -0.006439376 19 6 -0.006246991 -0.001920902 -0.006445721 20 1 0.000462702 0.000013270 0.000722717 21 1 0.000464513 -0.000012883 0.000725594 22 8 0.000277596 -0.000107840 0.000039415 23 8 0.000277507 0.000106679 0.000038453 ------------------------------------------------------------------- Cartesian Forces: Max 0.007839189 RMS 0.002272049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 0.26533 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366482 -0.707680 -0.651391 2 6 0 1.468906 -1.363816 0.158935 3 6 0 1.030615 -0.760923 1.446455 4 6 0 1.030625 0.760945 1.446445 5 6 0 1.468824 1.363820 0.158883 6 6 0 2.366435 0.707706 -0.651426 7 1 0 2.960981 -1.249214 -1.401519 8 1 0 1.283642 -2.444172 0.045872 9 1 0 0.017990 -1.147045 1.743015 10 1 0 0.018028 1.147082 1.743080 11 1 0 1.283509 2.444166 0.045799 12 1 0 2.960892 1.249244 -1.401585 13 1 0 1.749763 1.127662 2.233075 14 1 0 1.749679 -1.127639 2.233153 15 6 0 -1.362676 1.139775 -0.230111 16 8 0 -2.013488 -0.000009 0.284841 17 6 0 -1.362674 -1.139791 -0.230128 18 6 0 -0.253441 -0.693184 -1.117096 19 6 0 -0.253447 0.693175 -1.117097 20 1 0 0.159981 -1.358441 -1.878267 21 1 0 0.159926 1.358428 -1.878303 22 8 0 -1.820310 -2.219278 0.105840 23 8 0 -1.820296 2.219263 0.105879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375785 0.000000 3 C 2.487636 1.487712 0.000000 4 C 2.888302 2.522772 1.521868 0.000000 5 C 2.398634 2.727636 2.522777 1.487714 0.000000 6 C 1.415386 2.398634 2.888320 2.487626 1.375788 7 H 1.099719 2.162045 3.475011 3.984710 3.389592 8 H 2.161972 1.101942 2.204310 3.506907 3.814167 9 H 3.382548 2.159040 1.123587 2.180324 3.304367 10 H 3.832605 3.304417 2.180322 1.123586 2.159042 11 H 3.404855 3.814171 3.506906 2.204312 1.101942 12 H 2.178455 3.389591 3.984730 3.475002 2.162049 13 H 3.474041 3.253982 2.168571 1.127133 2.106412 14 H 2.979497 2.106417 1.127133 2.168571 3.254051 15 C 4.182963 3.799629 3.485882 2.946564 2.866863 16 O 4.534475 3.742044 3.345878 3.345893 3.741977 17 C 3.777669 2.866950 2.946575 3.485911 3.799576 18 C 2.661031 2.245992 2.867958 3.214818 2.970788 19 C 3.007208 2.970853 3.214812 2.867957 2.245909 20 H 2.607175 2.421468 3.488382 4.037763 3.643317 21 H 3.262362 3.643402 4.037792 3.488416 2.421439 22 O 4.515258 3.399056 3.471574 4.336679 4.864135 23 O 5.164258 4.864167 4.336629 3.471536 3.398956 6 7 8 9 10 6 C 0.000000 7 H 2.178454 0.000000 8 H 3.404850 2.517208 0.000000 9 H 3.832576 4.308101 2.482882 0.000000 10 H 3.382561 4.928662 4.168861 2.294128 0.000000 11 H 2.161977 4.306936 4.888338 4.168798 2.482867 12 H 1.099719 2.498457 4.306927 4.928629 4.308109 13 H 2.979428 4.508532 4.214158 2.900602 1.799828 14 H 3.474144 3.833129 2.595120 1.799823 2.900542 15 C 3.777626 5.076758 4.463613 3.320996 2.408294 16 O 4.534444 5.399043 4.111217 2.751157 2.751243 17 C 4.182940 4.480863 2.963203 2.408231 3.321096 18 C 3.007173 3.274534 2.604050 2.908590 3.411873 19 C 2.660985 3.766473 3.682130 3.411792 2.908667 20 H 3.262291 2.843383 2.478657 3.630225 4.405899 21 H 2.607173 3.856557 4.407375 4.405846 3.630318 22 O 5.164255 5.106262 3.112666 2.685027 4.170423 23 O 4.515200 6.096162 5.602290 4.170317 2.685039 11 12 13 14 15 11 H 0.000000 12 H 2.517216 0.000000 13 H 2.595140 3.833063 0.000000 14 H 4.214217 4.508651 2.255301 0.000000 15 C 2.963082 4.480801 3.969220 4.571170 0.000000 16 O 4.111122 5.398993 4.385125 4.385077 1.409908 17 C 4.463538 5.076714 4.571212 3.969212 2.279566 18 C 3.682052 3.766417 4.307198 3.927520 2.318811 19 C 2.603945 3.274465 3.927503 4.307210 1.488820 20 H 4.407286 3.856469 5.060756 4.414090 3.357973 21 H 2.478596 2.843342 4.414098 5.060822 2.254475 22 O 5.602233 6.096136 5.335969 4.296739 3.406690 23 O 3.112523 5.106187 4.296729 5.335895 1.219672 16 17 18 19 20 16 O 0.000000 17 C 1.409912 0.000000 18 C 2.354503 1.488814 0.000000 19 C 2.354502 2.318806 1.386359 0.000000 20 H 3.353854 2.254473 1.092184 2.226978 0.000000 21 H 3.353844 3.357959 2.226975 1.092187 2.716868 22 O 2.234841 1.219672 2.505916 3.526049 2.932452 23 O 2.234842 3.406693 3.526053 2.505919 4.545140 21 22 23 21 H 0.000000 22 O 4.545122 0.000000 23 O 2.932455 4.438541 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): 1.2146891 0.8759134 0.6731163 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 470.0613886375 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) = -0.531900707876E-01 A.U. after 13 cycles Convg = 0.9482D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.37D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.95D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.30D-09 Max=5.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236912 -0.002701813 0.001117909 2 6 0.012411543 -0.003686326 0.007107210 3 6 0.000223374 -0.000006522 0.000109736 4 6 0.000222427 0.000006894 0.000110054 5 6 0.012416271 0.003688454 0.007110036 6 6 -0.001235559 0.002701909 0.001118768 7 1 -0.000642971 0.000208425 -0.000526007 8 1 0.000428559 -0.000135144 0.000376352 9 1 -0.000063945 -0.000031076 -0.000399670 10 1 -0.000064172 0.000030967 -0.000400019 11 1 0.000428809 0.000135306 0.000376480 12 1 -0.000642998 -0.000208561 -0.000525942 13 1 -0.000347934 -0.000122754 0.000401710 14 1 -0.000347477 0.000122851 0.000401361 15 6 -0.001493622 -0.000068721 -0.000045811 16 8 -0.000696774 -0.000000306 0.001924326 17 6 -0.001493941 0.000068385 -0.000044938 18 6 -0.010087434 0.002828214 -0.010208163 19 6 -0.010089682 -0.002828972 -0.010210946 20 1 0.000721923 -0.000110801 0.000914637 21 1 0.000721944 0.000110291 0.000915499 22 8 0.000434212 -0.000300469 0.000188923 23 8 0.000434358 0.000299768 0.000188496 ------------------------------------------------------------------- Cartesian Forces: Max 0.012416271 RMS 0.003611363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.53056 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364773 -0.711296 -0.649835 2 6 0 1.485253 -1.368467 0.168092 3 6 0 1.031017 -0.760918 1.446759 4 6 0 1.031026 0.760940 1.446749 5 6 0 1.485176 1.368474 0.168042 6 6 0 2.364728 0.711322 -0.649869 7 1 0 2.951791 -1.246605 -1.410269 8 1 0 1.291462 -2.446886 0.052378 9 1 0 0.016714 -1.147383 1.736625 10 1 0 0.016749 1.147419 1.736686 11 1 0 1.291333 2.446882 0.052307 12 1 0 2.951703 1.246634 -1.410334 13 1 0 1.744205 1.125937 2.240086 14 1 0 1.744126 -1.125913 2.240158 15 6 0 -1.364861 1.139650 -0.230460 16 8 0 -2.014142 -0.000010 0.286869 17 6 0 -1.364860 -1.139666 -0.230475 18 6 0 -0.266770 -0.689045 -1.130170 19 6 0 -0.266778 0.689034 -1.130174 20 1 0 0.172285 -1.363232 -1.868196 21 1 0 0.172234 1.363219 -1.868229 22 8 0 -1.819888 -2.219624 0.106098 23 8 0 -1.819874 2.219608 0.106137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369100 0.000000 3 C 2.485372 1.486754 0.000000 4 C 2.888256 2.525007 1.521857 0.000000 5 C 2.401678 2.736941 2.525012 1.486755 0.000000 6 C 1.422618 2.401678 2.888274 2.485363 1.369102 7 H 1.099730 2.157964 3.476762 3.985239 3.388313 8 H 2.158095 1.101786 2.203321 3.507456 3.822025 9 H 3.376203 2.160042 1.123472 2.180494 3.308529 10 H 3.829298 3.308575 2.180492 1.123471 2.160043 11 H 3.408719 3.822028 3.507455 2.203323 1.101787 12 H 2.180902 3.388311 3.985258 3.476755 2.157966 13 H 3.480255 3.253040 2.167538 1.127488 2.102209 14 H 2.984823 2.102215 1.127488 2.167538 3.253104 15 C 4.184740 3.817414 3.487901 2.949022 2.886845 16 O 4.534120 3.759329 3.346240 3.346254 3.759268 17 C 3.777503 2.886927 2.949033 3.487930 3.817367 18 C 2.675114 2.284006 2.886171 3.229124 2.998008 19 C 3.019390 2.998069 3.229120 2.886174 2.283933 20 H 2.591607 2.422887 3.476943 4.029690 3.651324 21 H 3.255046 3.651401 4.029716 3.476974 2.422859 22 O 4.511970 3.413542 3.471722 4.336913 4.878701 23 O 5.164587 4.878727 4.336862 3.471683 3.413446 6 7 8 9 10 6 C 0.000000 7 H 2.180901 0.000000 8 H 3.408714 2.517281 0.000000 9 H 3.829270 4.304354 2.479996 0.000000 10 H 3.376215 4.924342 4.169030 2.294801 0.000000 11 H 2.158100 4.305589 4.893768 4.168971 2.479980 12 H 1.099730 2.493239 4.305580 4.924310 4.304362 13 H 2.984760 4.517998 4.213800 2.899255 1.799438 14 H 3.480350 3.846900 2.595430 1.799433 2.899199 15 C 3.777460 5.071455 4.472057 3.317935 2.403866 16 O 4.534091 5.393957 4.119370 2.746386 2.746467 17 C 4.184719 4.476252 2.974034 2.403807 3.318030 18 C 3.019354 3.278485 2.629927 2.917011 3.416408 19 C 2.675073 3.766211 3.696017 3.416333 2.917086 20 H 3.254981 2.819389 2.472948 3.614627 4.395763 21 H 2.591602 3.840162 4.411157 4.395712 3.614714 22 O 5.164585 5.100496 3.120101 2.679818 4.167616 23 O 4.511913 6.089573 5.608874 4.167514 2.679825 11 12 13 14 15 11 H 0.000000 12 H 2.517289 0.000000 13 H 2.595451 3.846841 0.000000 14 H 4.213856 4.518110 2.251850 0.000000 15 C 2.973916 4.476190 3.971155 4.571929 0.000000 16 O 4.119279 5.393907 4.382691 4.382646 1.409972 17 C 4.471985 5.071411 4.571970 3.971148 2.279316 18 C 3.695939 3.766153 4.323980 3.948883 2.315040 19 C 2.629829 3.278419 3.948872 4.323993 1.489404 20 H 4.411073 3.840078 5.054193 4.405177 3.362948 21 H 2.472886 2.819345 4.405184 5.054253 2.257196 22 O 5.608820 6.089547 5.333801 4.295650 3.406618 23 O 3.119961 5.100422 4.295638 5.333728 1.219279 16 17 18 19 20 16 O 0.000000 17 C 1.409975 0.000000 18 C 2.352888 1.489400 0.000000 19 C 2.352886 2.315035 1.378079 0.000000 20 H 3.359040 2.257195 1.091778 2.224691 0.000000 21 H 3.359030 3.362935 2.224689 1.091780 2.726450 22 O 2.235419 1.219279 2.506633 3.521478 2.932576 23 O 2.235421 3.406621 3.521483 2.506636 4.550102 21 22 23 21 H 0.000000 22 O 4.550086 0.000000 23 O 2.932579 4.439231 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): 1.2114314 0.8729561 0.6717128 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7403157990 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) = -0.557869373906E-01 A.U. after 13 cycles Convg = 0.7911D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=8.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.98D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.66D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.07D-05 Max=9.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.79D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.60D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001095301 -0.002540908 0.001010715 2 6 0.014232472 -0.004338280 0.008482434 3 6 0.000565675 -0.000031083 0.000440613 4 6 0.000564853 0.000031469 0.000441212 5 6 0.014236938 0.004340340 0.008485019 6 6 -0.001094138 0.002541009 0.001011603 7 1 -0.000709917 0.000219071 -0.000601663 8 1 0.000721432 -0.000241394 0.000576810 9 1 -0.000086519 -0.000019273 -0.000536412 10 1 -0.000086761 0.000019175 -0.000536701 11 1 0.000721620 0.000241478 0.000576879 12 1 -0.000709860 -0.000219173 -0.000601622 13 1 -0.000478341 -0.000145057 0.000569091 14 1 -0.000477928 0.000145120 0.000568703 15 6 -0.002268865 -0.000161216 -0.000585800 16 8 -0.000767998 -0.000000291 0.002651089 17 6 -0.002268970 0.000160842 -0.000584692 18 6 -0.011751993 0.002549302 -0.011948997 19 6 -0.011753869 -0.002550303 -0.011950811 20 1 0.000705856 -0.000143277 0.000884992 21 1 0.000706072 0.000143245 0.000885137 22 8 0.000547649 -0.000451154 0.000381427 23 8 0.000547894 0.000450359 0.000380975 ------------------------------------------------------------------- Cartesian Forces: Max 0.014236938 RMS 0.004184257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.79580 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363521 -0.714153 -0.648676 2 6 0 1.501342 -1.373203 0.177565 3 6 0 1.031810 -0.760941 1.447450 4 6 0 1.031818 0.760963 1.447441 5 6 0 1.501269 1.373212 0.177519 6 6 0 2.363477 0.714179 -0.648709 7 1 0 2.942943 -1.244142 -1.418640 8 1 0 1.302610 -2.450505 0.060942 9 1 0 0.015282 -1.147500 1.729155 10 1 0 0.015314 1.147535 1.729212 11 1 0 1.302482 2.450502 0.060872 12 1 0 2.942855 1.244170 -1.418705 13 1 0 1.737588 1.124206 2.248555 14 1 0 1.737515 -1.124181 2.248622 15 6 0 -1.367727 1.139453 -0.231456 16 8 0 -2.014750 -0.000010 0.289269 17 6 0 -1.367726 -1.139470 -0.231470 18 6 0 -0.280112 -0.685941 -1.143441 19 6 0 -0.280122 0.685929 -1.143447 20 1 0 0.182225 -1.367394 -1.859720 21 1 0 0.182176 1.367382 -1.859753 22 8 0 -1.819416 -2.220038 0.106497 23 8 0 -1.819402 2.220021 0.106535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363956 0.000000 3 C 2.483826 1.485911 0.000000 4 C 2.888444 2.527390 1.521904 0.000000 5 C 2.404822 2.746415 2.527395 1.485912 0.000000 6 C 1.428332 2.404822 2.888460 2.483818 1.363958 7 H 1.099756 2.154702 3.478561 3.985883 3.387726 8 H 2.154997 1.101670 2.202354 3.508452 3.830648 9 H 3.369881 2.160265 1.123438 2.180583 3.312057 10 H 3.825482 3.312100 2.180581 1.123438 2.160265 11 H 3.412374 3.830650 3.508451 2.202356 1.101670 12 H 2.182567 3.387725 3.985901 3.478555 2.154705 13 H 3.487879 3.252977 2.166488 1.127759 2.099295 14 H 2.992381 2.099301 1.127759 2.166488 3.253037 15 C 4.187140 3.835661 3.491132 2.952925 2.907412 16 O 4.534203 3.776378 3.346927 3.346941 3.776323 17 C 3.778513 2.907488 2.952935 3.491160 3.835619 18 C 2.689681 2.321845 2.905078 3.244589 3.026279 19 C 3.032141 3.026336 3.244587 2.905084 2.321780 20 H 2.579032 2.427063 3.467990 4.023559 3.660757 21 H 3.249270 3.660828 4.023583 3.468020 2.427039 22 O 4.509428 3.427770 3.472262 4.337514 4.893203 23 O 5.164936 4.893223 4.337464 3.472222 3.427678 6 7 8 9 10 6 C 0.000000 7 H 2.182566 0.000000 8 H 3.412370 2.516976 0.000000 9 H 3.825455 4.299901 2.477492 0.000000 10 H 3.369893 4.919360 4.169670 2.295035 0.000000 11 H 2.155002 4.304702 4.901007 4.169613 2.477476 12 H 1.099756 2.488313 4.304694 4.919328 4.299909 13 H 2.992324 4.528827 4.213480 2.897716 1.799025 14 H 3.487969 3.862158 2.595038 1.799020 2.897663 15 C 3.778471 5.066834 4.483748 3.314644 2.399393 16 O 4.534175 5.389205 4.130609 2.740627 2.740703 17 C 4.187121 4.472381 2.989149 2.399339 3.314734 18 C 3.032105 3.282591 2.658803 2.924398 3.420679 19 C 2.689644 3.766836 3.713868 3.420609 2.924471 20 H 3.249209 2.798447 2.473325 3.599479 4.385563 21 H 2.579026 3.825764 4.418224 4.385515 3.599562 22 O 5.164936 5.094946 3.130852 2.673850 4.164130 23 O 4.509371 6.083298 5.618082 4.164031 2.673853 11 12 13 14 15 11 H 0.000000 12 H 2.516983 0.000000 13 H 2.595060 3.862105 0.000000 14 H 4.213533 4.528932 2.248386 0.000000 15 C 2.989033 4.472320 3.974125 4.573550 0.000000 16 O 4.130521 5.389156 4.379806 4.379762 1.410025 17 C 4.483678 5.066791 4.573590 3.974118 2.278923 18 C 3.713791 3.766778 4.342048 3.971016 2.312290 19 C 2.658710 3.282527 3.971010 4.342060 1.490065 20 H 4.418142 3.825682 5.050263 4.399609 3.367177 21 H 2.473264 2.798402 4.399617 5.050317 2.259536 22 O 5.618031 6.083272 5.331477 4.294340 3.406526 23 O 3.130713 5.094873 4.294326 5.331405 1.218964 16 17 18 19 20 16 O 0.000000 17 C 1.410028 0.000000 18 C 2.352048 1.490062 0.000000 19 C 2.352045 2.312285 1.371870 0.000000 20 H 3.363717 2.259534 1.091416 2.223275 0.000000 21 H 3.363709 3.367166 2.223273 1.091417 2.734776 22 O 2.236087 1.218964 2.507041 3.518015 2.932504 23 O 2.236088 3.406528 3.518020 2.507044 4.554362 21 22 23 21 H 0.000000 22 O 4.554348 0.000000 23 O 2.932507 4.440058 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): 1.2078535 0.8696925 0.6701751 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3737951124 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) = -0.585911911111E-01 A.U. after 12 cycles Convg = 0.3691D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.58D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.13D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.02D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.46D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.62D-08 Max=4.54D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=4.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000808432 -0.002029511 0.000748375 2 6 0.014348750 -0.004358276 0.008830107 3 6 0.000945269 -0.000056353 0.000834168 4 6 0.000944546 0.000056761 0.000834869 5 6 0.014352572 0.004360095 0.008832350 6 6 -0.000807309 0.002029572 0.000749227 7 1 -0.000683181 0.000202551 -0.000583651 8 1 0.000995104 -0.000321432 0.000745118 9 1 -0.000093214 0.000002435 -0.000625104 10 1 -0.000093436 -0.000002526 -0.000625353 11 1 0.000995277 0.000321526 0.000745171 12 1 -0.000683107 -0.000202639 -0.000583588 13 1 -0.000569065 -0.000141633 0.000681456 14 1 -0.000568692 0.000141678 0.000681076 15 6 -0.002945983 -0.000224648 -0.001247092 16 8 -0.000693020 -0.000000283 0.003139196 17 6 -0.002945992 0.000224278 -0.001245910 18 6 -0.011994050 0.001908063 -0.012244517 19 6 -0.011995295 -0.001908797 -0.012245840 20 1 0.000541216 -0.000133051 0.000720273 21 1 0.000541375 0.000133018 0.000720351 22 8 0.000608191 -0.000537013 0.000569911 23 8 0.000608477 0.000536183 0.000569408 ------------------------------------------------------------------- Cartesian Forces: Max 0.014352572 RMS 0.004267455 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= -0.0029931208 Current lowest Hessian eigenvalue = 0.0000004863 Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.06103 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362630 -0.716352 -0.647861 2 6 0 1.517153 -1.377816 0.187207 3 6 0 1.033032 -0.760985 1.448574 4 6 0 1.033039 0.761008 1.448565 5 6 0 1.517084 1.377827 0.187162 6 6 0 2.362588 0.716378 -0.647894 7 1 0 2.934646 -1.241904 -1.426417 8 1 0 1.317211 -2.454925 0.071577 9 1 0 0.013777 -1.147343 1.720701 10 1 0 0.013805 1.147376 1.720755 11 1 0 1.317086 2.454922 0.071506 12 1 0 2.934560 1.241930 -1.426481 13 1 0 1.730015 1.122648 2.258312 14 1 0 1.729946 -1.122623 2.258374 15 6 0 -1.371306 1.139204 -0.233193 16 8 0 -2.015268 -0.000010 0.292007 17 6 0 -1.371304 -1.139220 -0.233205 18 6 0 -0.293383 -0.683665 -1.156734 19 6 0 -0.293394 0.683652 -1.156740 20 1 0 0.189460 -1.370894 -1.853221 21 1 0 0.189414 1.370881 -1.853253 22 8 0 -1.818908 -2.220500 0.107042 23 8 0 -1.818894 2.220483 0.107080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360039 0.000000 3 C 2.482915 1.485228 0.000000 4 C 2.888843 2.529815 1.521993 0.000000 5 C 2.407862 2.755644 2.529819 1.485228 0.000000 6 C 1.432730 2.407863 2.888858 2.482908 1.360040 7 H 1.099798 2.152101 3.480373 3.986639 3.387641 8 H 2.152470 1.101594 2.201434 3.509854 3.839700 9 H 3.363474 2.159829 1.123479 2.180541 3.314839 10 H 3.821101 3.314879 2.180539 1.123479 2.159829 11 H 3.415792 3.839700 3.509853 2.201436 1.101594 12 H 2.183626 3.387640 3.986655 3.480367 2.152103 13 H 3.496851 3.253784 2.165534 1.127940 2.097645 14 H 3.001925 2.097651 1.127940 2.165534 3.253841 15 C 4.190145 3.854259 3.495696 2.958414 2.928555 16 O 4.534589 3.793063 3.347964 3.347978 3.793012 17 C 3.780612 2.928627 2.958424 3.495724 3.854222 18 C 2.704520 2.359250 2.924548 3.260990 3.055093 19 C 3.045232 3.055148 3.260989 2.924556 2.359192 20 H 2.569823 2.434371 3.462002 4.019755 3.671678 21 H 3.245363 3.671744 4.019777 3.462031 2.434349 22 O 4.507506 3.441779 3.473248 4.338511 4.907466 23 O 5.165276 4.907482 4.338460 3.473207 3.441690 6 7 8 9 10 6 C 0.000000 7 H 2.183625 0.000000 8 H 3.415789 2.516247 0.000000 9 H 3.821074 4.294737 2.475545 0.000000 10 H 3.363486 4.913722 4.170759 2.294720 0.000000 11 H 2.152474 4.304277 4.909847 4.170704 2.475528 12 H 1.099798 2.483834 4.304269 4.913690 4.294746 13 H 3.001872 4.540867 4.213223 2.896094 1.798598 14 H 3.496935 3.878558 2.593735 1.798594 2.896044 15 C 3.780571 5.063070 4.498752 3.311261 2.395101 16 O 4.534561 5.384880 4.144951 2.733965 2.734037 17 C 4.190127 4.469397 3.008669 2.395050 3.311346 18 C 3.045196 3.287025 2.690748 2.930695 3.424473 19 C 2.704485 3.768387 3.735436 3.424407 2.930766 20 H 3.245305 2.781160 2.480281 3.585214 4.375597 21 H 2.569815 3.813809 4.428735 4.375551 3.585294 22 O 5.165278 5.089738 3.145069 2.667263 4.159988 23 O 4.507450 6.077489 5.629907 4.159892 2.667262 11 12 13 14 15 11 H 0.000000 12 H 2.516254 0.000000 13 H 2.593758 3.878512 0.000000 14 H 4.213274 4.540965 2.245272 0.000000 15 C 3.008556 4.469336 3.978198 4.576191 0.000000 16 O 4.144865 5.384832 4.376513 4.376470 1.410082 17 C 4.498684 5.063028 4.576231 3.978190 2.278424 18 C 3.735360 3.768328 4.361129 3.993683 2.310345 19 C 2.690657 3.286963 3.993681 4.361140 1.490758 20 H 4.428656 3.813729 5.049334 4.397721 3.370619 21 H 2.480220 2.781113 4.397731 5.049385 2.261441 22 O 5.629858 6.077465 5.329114 4.292777 3.406423 23 O 3.144932 5.089665 4.292760 5.329042 1.218723 16 17 18 19 20 16 O 0.000000 17 C 1.410084 0.000000 18 C 2.351834 1.490755 0.000000 19 C 2.351832 2.310340 1.367317 0.000000 20 H 3.367811 2.261440 1.091108 2.222475 0.000000 21 H 3.367804 3.370609 2.222474 1.091109 2.741775 22 O 2.236816 1.218722 2.507234 3.515457 2.932236 23 O 2.236817 3.406425 3.515463 2.507237 4.557878 21 22 23 21 H 0.000000 22 O 4.557866 0.000000 23 O 2.932239 4.440983 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): 1.2040402 0.8661499 0.6685283 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9683992769 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) = -0.613640558122E-01 A.U. after 13 cycles Convg = 0.3644D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.97D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.29D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.28D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.45D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547565 -0.001488645 0.000481685 2 6 0.013592061 -0.003967902 0.008547050 3 6 0.001288921 -0.000070776 0.001197576 4 6 0.001288282 0.000071193 0.001198275 5 6 0.013595158 0.003969427 0.008548895 6 6 -0.000546507 0.001488656 0.000482534 7 1 -0.000604290 0.000171474 -0.000514141 8 1 0.001204904 -0.000361596 0.000862573 9 1 -0.000084171 0.000026552 -0.000666025 10 1 -0.000084372 -0.000026634 -0.000666237 11 1 0.001205077 0.000361704 0.000862626 12 1 -0.000604203 -0.000171543 -0.000514063 13 1 -0.000614367 -0.000118073 0.000731706 14 1 -0.000614035 0.000118110 0.000731365 15 6 -0.003449269 -0.000248771 -0.001863786 16 8 -0.000537886 -0.000000250 0.003362674 17 6 -0.003449213 0.000248412 -0.001862687 18 6 -0.011462524 0.001314420 -0.011682266 19 6 -0.011463225 -0.001314930 -0.011683145 20 1 0.000331348 -0.000105779 0.000507511 21 1 0.000331486 0.000105762 0.000507569 22 8 0.000612057 -0.000555446 0.000715435 23 8 0.000612334 0.000554632 0.000714876 ------------------------------------------------------------------- Cartesian Forces: Max 0.013595158 RMS 0.004086846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.32626 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362004 -0.718023 -0.647332 2 6 0 1.532686 -1.382131 0.196896 3 6 0 1.034701 -0.761038 1.450143 4 6 0 1.034707 0.761061 1.450135 5 6 0 1.532621 1.382144 0.196854 6 6 0 2.361962 0.718049 -0.647364 7 1 0 2.927089 -1.239954 -1.433421 8 1 0 1.335073 -2.459935 0.084126 9 1 0 0.012321 -1.146895 1.711463 10 1 0 0.012347 1.146927 1.711515 11 1 0 1.334950 2.459934 0.084057 12 1 0 2.927004 1.239980 -1.433483 13 1 0 1.721717 1.121424 2.269046 14 1 0 1.721652 -1.121398 2.269103 15 6 0 -1.375574 1.138925 -0.235679 16 8 0 -2.015674 -0.000010 0.294996 17 6 0 -1.375573 -1.138942 -0.235690 18 6 0 -0.306533 -0.681995 -1.169894 19 6 0 -0.306545 0.681983 -1.169901 20 1 0 0.193960 -1.373736 -1.848841 21 1 0 0.193916 1.373723 -1.848872 22 8 0 -1.818393 -2.220985 0.107722 23 8 0 -1.818378 2.220967 0.107760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357030 0.000000 3 C 2.482536 1.484713 0.000000 4 C 2.889425 2.532166 1.522099 0.000000 5 C 2.410649 2.764275 2.532170 1.484714 0.000000 6 C 1.436072 2.410650 2.889438 2.482530 1.357031 7 H 1.099849 2.150002 3.482159 3.987488 3.387881 8 H 2.150321 1.101558 2.200563 3.511555 3.848806 9 H 3.356912 2.158879 1.123581 2.180335 3.316834 10 H 3.816162 3.316872 2.180333 1.123581 2.158879 11 H 3.418945 3.848805 3.511553 2.200565 1.101558 12 H 2.184269 3.387879 3.987503 3.482155 2.150003 13 H 3.506964 3.255354 2.164776 1.128033 2.097072 14 H 3.013031 2.097077 1.128033 2.164776 3.255407 15 C 4.193710 3.873090 3.501611 2.965503 2.950227 16 O 4.535150 3.809297 3.349375 3.349388 3.809249 17 C 3.783662 2.950295 2.965512 3.501638 3.873056 18 C 2.719459 2.396046 2.944444 3.278093 3.084017 19 C 3.058472 3.084068 3.278091 2.944453 2.395993 20 H 2.563980 2.444851 3.459124 4.018390 3.683986 21 H 3.243409 3.684048 4.018411 3.459152 2.444831 22 O 4.506076 3.455627 3.474721 4.339914 4.921360 23 O 5.165600 4.921371 4.339862 3.474679 3.455540 6 7 8 9 10 6 C 0.000000 7 H 2.184269 0.000000 8 H 3.418942 2.515118 0.000000 9 H 3.816136 4.288919 2.474262 0.000000 10 H 3.356924 4.907499 4.172224 2.293822 0.000000 11 H 2.150324 4.304279 4.919870 4.172172 2.474245 12 H 1.099849 2.479934 4.304272 4.907467 4.288928 13 H 3.012983 4.553821 4.213016 2.894513 1.798176 14 H 3.507042 3.895615 2.591380 1.798172 2.894465 15 C 3.783622 5.060292 4.516822 3.307959 2.391224 16 O 4.535124 5.381058 4.162115 2.726626 2.726694 17 C 4.193693 4.467399 3.032310 2.391175 3.308040 18 C 3.058436 3.291971 2.725529 2.935987 3.427705 19 C 2.719426 3.770898 3.760205 3.427642 2.936056 20 H 3.243354 2.767754 2.493658 3.572144 4.366104 21 H 2.563973 3.804490 4.442483 4.366060 3.572221 22 O 5.165602 5.084992 3.162594 2.660295 4.155309 23 O 4.506020 6.072287 5.644081 4.155216 2.660291 11 12 13 14 15 11 H 0.000000 12 H 2.515125 0.000000 13 H 2.591404 3.895574 0.000000 14 H 4.213064 4.553913 2.242822 0.000000 15 C 3.032200 4.467339 3.983360 4.579935 0.000000 16 O 4.162031 5.381011 4.372937 4.372896 1.410148 17 C 4.516756 5.060251 4.579974 3.983353 2.277868 18 C 3.760131 3.770839 4.380916 4.016629 2.308973 19 C 2.725441 3.291911 4.016630 4.380927 1.491439 20 H 4.442407 3.804413 5.051421 4.399429 3.373306 21 H 2.493598 2.767707 4.399441 5.051468 2.262923 22 O 5.644036 6.072264 5.326856 4.290988 3.406319 23 O 3.162459 5.084920 4.290970 5.326784 1.218540 16 17 18 19 20 16 O 0.000000 17 C 1.410150 0.000000 18 C 2.352056 1.491436 0.000000 19 C 2.352054 2.308969 1.363978 0.000000 20 H 3.371297 2.262922 1.090856 2.222036 0.000000 21 H 3.371291 3.373298 2.222035 1.090857 2.747459 22 O 2.237570 1.218540 2.507292 3.513578 2.931815 23 O 2.237571 3.406321 3.513583 2.507295 4.560667 21 22 23 21 H 0.000000 22 O 4.560656 0.000000 23 O 2.931819 4.441952 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): 1.2000875 0.8623648 0.6667968 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5326760647 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) = -0.639868264165E-01 A.U. after 13 cycles Convg = 0.2467D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.96D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358722 -0.001048892 0.000265428 2 6 0.012476057 -0.003384534 0.007950941 3 6 0.001563257 -0.000071962 0.001479705 4 6 0.001562665 0.000072365 0.001480326 5 6 0.012478493 0.003385770 0.007952422 6 6 -0.000357753 0.001048859 0.000266262 7 1 -0.000504425 0.000135288 -0.000425488 8 1 0.001332678 -0.000361837 0.000925922 9 1 -0.000062267 0.000047101 -0.000665572 10 1 -0.000062443 -0.000047173 -0.000665748 11 1 0.001332849 0.000361956 0.000925974 12 1 -0.000504328 -0.000135339 -0.000425395 13 1 -0.000616853 -0.000085210 0.000728611 14 1 -0.000616564 0.000085248 0.000728321 15 6 -0.003751696 -0.000238583 -0.002325920 16 8 -0.000368792 -0.000000218 0.003337453 17 6 -0.003751632 0.000238247 -0.002324979 18 6 -0.010594034 0.000885008 -0.010705861 19 6 -0.010594310 -0.000885337 -0.010706344 20 1 0.000139842 -0.000076315 0.000304488 21 1 0.000139967 0.000076307 0.000304549 22 8 0.000558889 -0.000520670 0.000797759 23 8 0.000559119 0.000519920 0.000797147 ------------------------------------------------------------------- Cartesian Forces: Max 0.012478493 RMS 0.003788040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.59152 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361565 -0.719290 -0.647035 2 6 0 1.547962 -1.386035 0.206565 3 6 0 1.036820 -0.761086 1.452137 4 6 0 1.036826 0.761110 1.452130 5 6 0 1.547900 1.386049 0.206524 6 6 0 2.361525 0.719316 -0.647065 7 1 0 2.920384 -1.238332 -1.439564 8 1 0 1.355739 -2.465273 0.098313 9 1 0 0.011065 -1.146184 1.701713 10 1 0 0.011088 1.146215 1.701762 11 1 0 1.355618 2.465274 0.098245 12 1 0 2.920300 1.238357 -1.439625 13 1 0 1.713008 1.120614 2.280398 14 1 0 1.712947 -1.120587 2.280451 15 6 0 -1.380456 1.138644 -0.238843 16 8 0 -2.015970 -0.000011 0.298112 17 6 0 -1.380455 -1.138662 -0.238853 18 6 0 -0.319553 -0.680748 -1.182821 19 6 0 -0.319566 0.680735 -1.182829 20 1 0 0.195950 -1.375966 -1.846501 21 1 0 0.195908 1.375953 -1.846531 22 8 0 -1.817914 -2.221465 0.108508 23 8 0 -1.817899 2.221446 0.108544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354671 0.000000 3 C 2.482584 1.484344 0.000000 4 C 2.890158 2.534349 1.522195 0.000000 5 C 2.413104 2.772085 2.534352 1.484345 0.000000 6 C 1.438606 2.413105 2.890170 2.482578 1.354671 7 H 1.099902 2.148278 3.483893 3.988415 3.388318 8 H 2.148416 1.101555 2.199728 3.513413 3.857632 9 H 3.350180 2.157556 1.123726 2.179964 3.318080 10 H 3.810735 3.318116 2.179962 1.123726 2.157556 11 H 3.421815 3.857631 3.513411 2.199730 1.101555 12 H 2.184666 3.388317 3.988428 3.483890 2.148279 13 H 3.517917 3.257502 2.164265 1.128049 2.097301 14 H 3.025214 2.097305 1.128049 2.164264 3.257551 15 C 4.197769 3.892047 3.508790 2.974084 2.972344 16 O 4.535800 3.825057 3.351199 3.351212 3.825012 17 C 3.787506 2.972409 2.974093 3.508817 3.892016 18 C 2.734401 2.432167 2.964659 3.295707 3.112766 19 C 3.071743 3.112814 3.295705 2.964669 2.432117 20 H 2.561217 2.458275 3.459212 4.019344 3.697486 21 H 3.243287 3.697545 4.019363 3.459240 2.458256 22 O 4.505044 3.469391 3.476716 4.341729 4.934822 23 O 5.165922 4.934830 4.341676 3.476673 3.469306 6 7 8 9 10 6 C 0.000000 7 H 2.184666 0.000000 8 H 3.421813 2.513676 0.000000 9 H 3.810710 4.282551 2.473668 0.000000 10 H 3.350192 4.900816 4.173965 2.292399 0.000000 11 H 2.148419 4.304654 4.930547 4.173914 2.473651 12 H 1.099902 2.476690 4.304647 4.900784 4.282560 13 H 3.025171 4.567330 4.212805 2.893071 1.797779 14 H 3.517990 3.912835 2.587954 1.797775 2.893026 15 C 3.787467 5.058555 4.537473 3.304924 2.387970 16 O 4.535775 5.377783 4.181610 2.718949 2.719013 17 C 4.197753 4.466414 3.059467 2.387924 3.305002 18 C 3.071709 3.297576 2.762687 2.940489 3.430443 19 C 2.734370 3.774388 3.787524 3.430383 2.940556 20 H 3.243234 2.758094 2.512768 3.560450 4.357263 21 H 2.561208 3.797747 4.458997 4.357222 3.560523 22 O 5.165926 5.080801 3.183020 2.653243 4.150299 23 O 4.504989 6.067786 5.660161 4.150208 2.653235 11 12 13 14 15 11 H 0.000000 12 H 2.513682 0.000000 13 H 2.587979 3.912798 0.000000 14 H 4.212851 4.567416 2.241201 0.000000 15 C 3.059360 4.466355 3.989539 4.584770 0.000000 16 O 4.181529 5.377737 4.369272 4.369232 1.410224 17 C 4.537410 5.058515 4.584809 3.989531 2.277306 18 C 3.787451 3.774330 4.401147 4.039650 2.307986 19 C 2.762602 3.297517 4.039652 4.401156 1.492072 20 H 4.458922 3.797673 5.056251 4.404342 3.375335 21 H 2.512708 2.758047 4.404355 5.056294 2.264046 22 O 5.660118 6.067764 5.324849 4.289085 3.406223 23 O 3.182887 5.080730 4.289066 5.324776 1.218398 16 17 18 19 20 16 O 0.000000 17 C 1.410226 0.000000 18 C 2.352530 1.492070 0.000000 19 C 2.352528 2.307982 1.361483 0.000000 20 H 3.374197 2.264045 1.090661 2.221764 0.000000 21 H 3.374193 3.375328 2.221763 1.090662 2.751919 22 O 2.238311 1.218398 2.507274 3.512173 2.931309 23 O 2.238312 3.406225 3.512178 2.507277 4.562802 21 22 23 21 H 0.000000 22 O 4.562793 0.000000 23 O 2.931313 4.442912 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): 1.1960804 0.8583720 0.6649985 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0747183803 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) = -0.664110360071E-01 A.U. after 12 cycles Convg = 0.9116D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.27D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.20D-05 Max=3.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.44D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.95D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.73D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.24D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231754 -0.000730076 0.000110103 2 6 0.011280386 -0.002767696 0.007247280 3 6 0.001764970 -0.000063460 0.001667448 4 6 0.001764409 0.000063834 0.001667961 5 6 0.011282264 0.002768685 0.007248449 6 6 -0.000230881 0.000730006 0.000110910 7 1 -0.000404995 0.000100589 -0.000338563 8 1 0.001381570 -0.000331370 0.000941740 9 1 -0.000031949 0.000060716 -0.000633771 10 1 -0.000032100 -0.000060779 -0.000633916 11 1 0.001381735 0.000331488 0.000941791 12 1 -0.000404890 -0.000100624 -0.000338460 13 1 -0.000585224 -0.000053447 0.000689064 14 1 -0.000584974 0.000053487 0.000688828 15 6 -0.003863333 -0.000206140 -0.002591735 16 8 -0.000236171 -0.000000194 0.003112339 17 6 -0.003863290 0.000205839 -0.002590999 18 6 -0.009638551 0.000602844 -0.009602643 19 6 -0.009638533 -0.000603044 -0.009602815 20 1 -0.000008555 -0.000050563 0.000138808 21 1 -0.000008437 0.000050564 0.000138882 22 8 0.000454070 -0.000453492 0.000814978 23 8 0.000454233 0.000452832 0.000814319 ------------------------------------------------------------------- Cartesian Forces: Max 0.011282264 RMS 0.003453669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.85679 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361265 -0.720258 -0.646918 2 6 0 1.563017 -1.389484 0.216184 3 6 0 1.039388 -0.761119 1.454520 4 6 0 1.039393 0.761144 1.454514 5 6 0 1.562957 1.389499 0.216145 6 6 0 2.361226 0.720284 -0.646947 7 1 0 2.914545 -1.237042 -1.444858 8 1 0 1.378617 -2.470679 0.113796 9 1 0 0.010161 -1.145272 1.691738 10 1 0 0.010181 1.145302 1.691785 11 1 0 1.378500 2.470681 0.113728 12 1 0 2.914464 1.237066 -1.444917 13 1 0 1.704227 1.120207 2.292050 14 1 0 1.704170 -1.120179 2.292099 15 6 0 -1.385843 1.138380 -0.242554 16 8 0 -2.016192 -0.000011 0.301215 17 6 0 -1.385842 -1.138398 -0.242563 18 6 0 -0.332467 -0.679788 -1.195472 19 6 0 -0.332479 0.679775 -1.195479 20 1 0 0.195771 -1.377656 -1.845991 21 1 0 0.195731 1.377644 -1.846020 22 8 0 -1.817523 -2.221919 0.109358 23 8 0 -1.817508 2.221899 0.109393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352777 0.000000 3 C 2.482956 1.484084 0.000000 4 C 2.891005 2.536305 1.522263 0.000000 5 C 2.415211 2.778982 2.536308 1.484085 0.000000 6 C 1.440542 2.415212 2.891016 2.482951 1.352778 7 H 1.099951 2.146841 3.485557 3.989398 3.388869 8 H 2.146685 1.101576 2.198911 3.515291 3.865932 9 H 3.343297 2.155983 1.123901 2.179453 3.318676 10 H 3.804924 3.318711 2.179451 1.123901 2.155983 11 H 3.424398 3.865930 3.515289 2.198913 1.101576 12 H 2.184937 3.388868 3.989410 3.485555 2.146842 13 H 3.529382 3.260016 2.163991 1.128006 2.098060 14 H 3.038014 2.098064 1.128006 2.163990 3.260063 15 C 4.202245 3.911050 3.517087 2.983976 2.994810 16 O 4.536501 3.840391 3.353500 3.353513 3.840349 17 C 3.791986 2.994873 2.983986 3.517114 3.911022 18 C 2.749316 2.467650 2.985139 3.313715 3.141216 19 C 3.085007 3.141262 3.313713 2.985149 2.467604 20 H 2.561115 2.474280 3.461961 4.022374 3.711973 21 H 3.244777 3.712028 4.022391 3.461988 2.474262 22 O 4.504354 3.483161 3.479272 4.343970 4.947867 23 O 5.166279 4.947872 4.343917 3.479229 3.483077 6 7 8 9 10 6 C 0.000000 7 H 2.184937 0.000000 8 H 3.424397 2.512039 0.000000 9 H 3.804898 4.275758 2.473717 0.000000 10 H 3.343310 4.893815 4.175882 2.290574 0.000000 11 H 2.146688 4.305327 4.941360 4.175833 2.473700 12 H 1.099951 2.474108 4.305321 4.893783 4.275767 13 H 3.037974 4.581044 4.212513 2.891821 1.797426 14 H 3.529450 3.929823 2.583571 1.797423 2.891778 15 C 3.791947 5.057816 4.560102 3.302329 2.385498 16 O 4.536476 5.375052 4.202863 2.711325 2.711386 17 C 4.202230 4.466383 3.089369 2.385454 3.302404 18 C 3.084973 3.303909 2.801657 2.944495 3.432873 19 C 2.749286 3.778828 3.816728 3.432815 2.944559 20 H 3.244727 2.751802 2.536649 3.550208 4.349210 21 H 2.561106 3.793345 4.477688 4.349169 3.550279 22 O 5.166284 5.077208 3.205809 2.646417 4.145209 23 O 4.504299 6.064017 5.677634 4.145121 2.646407 11 12 13 14 15 11 H 0.000000 12 H 2.512044 0.000000 13 H 2.583595 3.929790 0.000000 14 H 4.212557 4.581125 2.240386 0.000000 15 C 3.089265 4.466325 3.996634 4.590614 0.000000 16 O 4.202785 5.375007 4.365756 4.365717 1.410304 17 C 4.560042 5.057778 4.590652 3.996626 2.276778 18 C 3.816657 3.778771 4.421641 4.062632 2.307247 19 C 2.801574 3.303851 4.062636 4.421648 1.492636 20 H 4.477616 3.793273 5.063412 4.411955 3.376826 21 H 2.536589 2.751755 4.411967 5.063451 2.264891 22 O 5.677594 6.063996 5.323220 4.287250 3.406141 23 O 3.205679 5.077138 4.287229 5.323148 1.218284 16 17 18 19 20 16 O 0.000000 17 C 1.410305 0.000000 18 C 2.353104 1.492634 0.000000 19 C 2.353103 2.307244 1.359563 0.000000 20 H 3.376563 2.264890 1.090518 2.221539 0.000000 21 H 3.376560 3.376820 2.221539 1.090518 2.755301 22 O 2.239007 1.218283 2.507217 3.511094 2.930788 23 O 2.239008 3.406142 3.511098 2.507220 4.564386 21 22 23 21 H 0.000000 22 O 4.564378 0.000000 23 O 2.930792 4.443818 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): 1.1920815 0.8541980 0.6631424 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6006734354 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) = -0.686250691951E-01 A.U. after 12 cycles Convg = 0.7821D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.70D-05 Max=3.42D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.78D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.57D-08 Max=3.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.79D-09 Max=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144355 -0.000511297 0.000012535 2 6 0.010140005 -0.002207398 0.006545348 3 6 0.001907369 -0.000050929 0.001771479 4 6 0.001906834 0.000051266 0.001771880 5 6 0.010141432 0.002208186 0.006546263 6 6 -0.000143581 0.000511200 0.000013288 7 1 -0.000318396 0.000071324 -0.000263965 8 1 0.001367152 -0.000283053 0.000920913 9 1 0.000002065 0.000066804 -0.000581756 10 1 0.000001936 -0.000066859 -0.000581875 11 1 0.001367308 0.000283163 0.000920962 12 1 -0.000318288 -0.000071344 -0.000263859 13 1 -0.000530757 -0.000028858 0.000630173 14 1 -0.000530544 0.000028898 0.000629987 15 6 -0.003818051 -0.000163848 -0.002673724 16 8 -0.000166660 -0.000000166 0.002752160 17 6 -0.003818043 0.000163579 -0.002673190 18 6 -0.008718799 0.000421552 -0.008530921 19 6 -0.008718587 -0.000421669 -0.008530851 20 1 -0.000113363 -0.000030087 0.000015433 21 1 -0.000113249 0.000030092 0.000015519 22 8 0.000309245 -0.000372382 0.000777440 23 8 0.000309328 0.000371826 0.000776761 ------------------------------------------------------------------- Cartesian Forces: Max 0.010141432 RMS 0.003125338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12209 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361076 -0.721008 -0.646925 2 6 0 1.577901 -1.392485 0.225751 3 6 0 1.042410 -0.761135 1.457253 4 6 0 1.042414 0.761160 1.457247 5 6 0 1.577842 1.392501 0.225713 6 6 0 2.361038 0.721034 -0.646953 7 1 0 2.909496 -1.236052 -1.449392 8 1 0 1.403103 -2.475938 0.130223 9 1 0 0.009745 -1.144236 1.681800 10 1 0 0.009763 1.144266 1.681846 11 1 0 1.402988 2.475943 0.130155 12 1 0 2.909416 1.236076 -1.449449 13 1 0 1.695683 1.120129 2.303762 14 1 0 1.695628 -1.120100 2.303808 15 6 0 -1.391612 1.138146 -0.246658 16 8 0 -2.016398 -0.000011 0.304173 17 6 0 -1.391610 -1.138165 -0.246667 18 6 0 -0.345316 -0.679026 -1.207851 19 6 0 -0.345327 0.679013 -1.207858 20 1 0 0.193759 -1.378888 -1.847073 21 1 0 0.193721 1.378876 -1.847101 22 8 0 -1.817278 -2.222329 0.110228 23 8 0 -1.817263 2.222309 0.110263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351225 0.000000 3 C 2.483558 1.483897 0.000000 4 C 2.891926 2.538014 1.522295 0.000000 5 C 2.416997 2.784986 2.538017 1.483897 0.000000 6 C 1.442041 2.416998 2.891935 2.483554 1.351226 7 H 1.099994 2.145629 3.487140 3.990414 3.389479 8 H 2.145100 1.101613 2.198104 3.517086 3.873561 9 H 3.336292 2.154255 1.124092 2.178844 3.318758 10 H 3.798828 3.318791 2.178842 1.124092 2.154255 11 H 3.426701 3.873560 3.517084 2.198105 1.101613 12 H 2.185154 3.389478 3.990424 3.487137 2.145630 13 H 3.541057 3.262702 2.163908 1.127921 2.099133 14 H 3.051052 2.099136 1.127921 2.163907 3.262746 15 C 4.207058 3.930047 3.526336 2.994978 3.017530 16 O 4.537258 3.855401 3.356368 3.356381 3.855361 17 C 3.796957 3.017591 2.994987 3.526363 3.930021 18 C 2.764228 2.502599 3.005878 3.332068 3.169364 19 C 3.098278 3.169408 3.332066 3.005888 2.502554 20 H 2.563284 2.492515 3.467045 4.027226 3.727295 21 H 3.247670 3.727346 4.027242 3.467069 2.492496 22 O 4.503987 3.497031 3.482439 4.346666 4.960562 23 O 5.166717 4.960565 4.346613 3.482395 3.496949 6 7 8 9 10 6 C 0.000000 7 H 2.185154 0.000000 8 H 3.426700 2.510323 0.000000 9 H 3.798803 4.268647 2.474321 0.000000 10 H 3.336304 4.886616 4.177895 2.288503 0.000000 11 H 2.145102 4.306209 4.951881 4.177849 2.474304 12 H 1.099994 2.472128 4.306204 4.886584 4.268656 13 H 3.051015 4.594681 4.212075 2.890773 1.797133 14 H 3.541120 3.946318 2.578437 1.797130 2.890732 15 C 3.796920 5.057956 4.584111 3.300307 2.383907 16 O 4.537234 5.372823 4.225336 2.704139 2.704197 17 C 4.207044 4.467174 3.121234 2.383867 3.300379 18 C 3.098245 3.310954 2.841883 2.948317 3.435233 19 C 2.764199 3.784136 3.847231 3.435177 2.948379 20 H 3.247623 2.748414 2.564318 3.541450 4.342053 21 H 2.563274 3.790970 4.498000 4.342014 3.541518 22 O 5.166724 5.074205 3.230413 2.640102 4.140293 23 O 4.503932 6.060943 5.696023 4.140207 2.640089 11 12 13 14 15 11 H 0.000000 12 H 2.510328 0.000000 13 H 2.578462 3.946287 0.000000 14 H 4.212117 4.594756 2.240229 0.000000 15 C 3.121133 4.467117 4.004541 4.597348 0.000000 16 O 4.225261 5.372779 4.362638 4.362600 1.410381 17 C 4.584054 5.057918 4.597386 4.004534 2.276311 18 C 3.847162 3.784081 4.442303 4.085553 2.306674 19 C 2.841803 3.310898 4.085558 4.442309 1.493124 20 H 4.497931 3.790901 5.072503 4.421809 3.377897 21 H 2.564259 2.748367 4.421821 5.072539 2.265535 22 O 5.695987 6.060924 5.322077 4.285699 3.406076 23 O 3.230285 5.074136 4.285677 5.322005 1.218187 16 17 18 19 20 16 O 0.000000 17 C 1.410383 0.000000 18 C 2.353677 1.493123 0.000000 19 C 2.353676 2.306671 1.358039 0.000000 20 H 3.378455 2.265534 1.090418 2.221298 0.000000 21 H 3.378452 3.377893 2.221297 1.090419 2.757764 22 O 2.239634 1.218187 2.507148 3.510239 2.930306 23 O 2.239634 3.406077 3.510242 2.507150 4.565522 21 22 23 21 H 0.000000 22 O 4.565516 0.000000 23 O 2.930309 4.444638 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): 1.1881302 0.8498584 0.6612294 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1143805727 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) = -0.706351761615E-01 A.U. after 12 cycles Convg = 0.6298D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.24D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.75D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.21D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.42D-08 Max=2.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078426 -0.000364647 -0.000034585 2 6 0.009107682 -0.001739130 0.005892002 3 6 0.002008482 -0.000039069 0.001812099 4 6 0.002007979 0.000039360 0.001812394 5 6 0.009108763 0.001739764 0.005892712 6 6 -0.000077744 0.000364535 -0.000033894 7 1 -0.000249452 0.000049000 -0.000204850 8 1 0.001309055 -0.000228606 0.000874990 9 1 0.000035929 0.000066814 -0.000519543 10 1 0.000035819 -0.000066862 -0.000519639 11 1 0.001309195 0.000228704 0.000875036 12 1 -0.000249342 -0.000049012 -0.000204745 13 1 -0.000464200 -0.000012761 0.000564890 14 1 -0.000464019 0.000012800 0.000564746 15 6 -0.003660412 -0.000121176 -0.002614610 16 8 -0.000164423 -0.000000147 0.002321688 17 6 -0.003660448 0.000120952 -0.002614270 18 6 -0.007883353 0.000302965 -0.007560538 19 6 -0.007883036 -0.000303033 -0.007560318 20 1 -0.000184164 -0.000014803 -0.000072460 21 1 -0.000184057 0.000014811 -0.000072363 22 8 0.000140084 -0.000289951 0.000700974 23 8 0.000140086 0.000289494 0.000700282 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108763 RMS 0.002821247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38740 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360991 -0.721598 -0.647000 2 6 0 1.592659 -1.395080 0.235273 3 6 0 1.045900 -0.761134 1.460303 4 6 0 1.045904 0.761159 1.460297 5 6 0 1.592603 1.395097 0.235236 6 6 0 2.360954 0.721623 -0.647027 7 1 0 2.905103 -1.235309 -1.453293 8 1 0 1.428654 -2.480900 0.147266 9 1 0 0.009930 -1.143147 1.672109 10 1 0 0.009945 1.143176 1.672153 11 1 0 1.428542 2.480907 0.147200 12 1 0 2.905026 1.235333 -1.453348 13 1 0 1.687628 1.120285 2.315381 14 1 0 1.687577 -1.120256 2.315424 15 6 0 -1.397646 1.137950 -0.251009 16 8 0 -2.016664 -0.000011 0.306876 17 6 0 -1.397645 -1.137969 -0.251018 18 6 0 -0.358146 -0.678404 -1.219987 19 6 0 -0.358157 0.678391 -1.219994 20 1 0 0.190170 -1.379737 -1.849553 21 1 0 0.190135 1.379725 -1.849579 22 8 0 -1.817233 -2.222685 0.111077 23 8 0 -1.817218 2.222664 0.111111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349933 0.000000 3 C 2.484301 1.483756 0.000000 4 C 2.892875 2.539486 1.522293 0.000000 5 C 2.418503 2.790177 2.539489 1.483756 0.000000 6 C 1.443221 2.418504 2.892883 2.484298 1.349933 7 H 1.100030 2.144596 3.488627 3.991430 3.390107 8 H 2.143655 1.101658 2.197308 3.518735 3.880461 9 H 3.329184 2.152441 1.124292 2.178185 3.318455 10 H 3.792529 3.318486 2.178183 1.124292 2.152441 11 H 3.428739 3.880459 3.518733 2.197310 1.101658 12 H 2.185349 3.390106 3.991440 3.488625 2.144597 13 H 3.552697 3.265414 2.163957 1.127807 2.100370 14 H 3.064045 2.100373 1.127807 2.163956 3.265456 15 C 4.212135 3.949005 3.536386 3.006905 3.040419 16 O 4.538109 3.870214 3.359911 3.359923 3.870176 17 C 3.802304 3.040478 3.006915 3.536413 3.948981 18 C 2.779189 2.537134 3.026904 3.350765 3.197265 19 C 3.111601 3.197306 3.350761 3.026913 2.537090 20 H 2.567440 2.512710 3.474204 4.033711 3.743376 21 H 3.251826 3.743425 4.033725 3.474226 2.512690 22 O 4.503943 3.511085 3.486269 4.349859 4.973001 23 O 5.167286 4.973002 4.349806 3.486225 3.511004 6 7 8 9 10 6 C 0.000000 7 H 2.185349 0.000000 8 H 3.428738 2.508623 0.000000 9 H 3.792503 4.261298 2.475381 0.000000 10 H 3.329197 4.879298 4.179946 2.286323 0.000000 11 H 2.143658 4.307212 4.961807 4.179901 2.475364 12 H 1.100030 2.470643 4.307207 4.879266 4.261308 13 H 3.064011 4.608034 4.211452 2.889913 1.796910 14 H 3.552756 3.962176 2.572801 1.796908 2.889873 15 C 3.802267 5.058804 4.608978 3.298948 2.383253 16 O 4.538086 5.371028 4.248588 2.697721 2.697777 17 C 4.212123 4.468622 3.154371 2.383214 3.299017 18 C 3.111570 3.318640 2.882885 2.952234 3.437750 19 C 2.779160 3.790191 3.878558 3.437696 2.952294 20 H 3.251782 2.747497 2.594935 3.534200 4.335895 21 H 2.567429 3.790317 4.519486 4.335856 3.534264 22 O 5.167293 5.071747 3.256342 2.634530 4.135765 23 O 4.503889 6.058486 5.714937 4.135682 2.634515 11 12 13 14 15 11 H 0.000000 12 H 2.508627 0.000000 13 H 2.572825 3.962148 0.000000 14 H 4.211492 4.608104 2.240541 0.000000 15 C 3.154273 4.468566 4.013177 4.604853 0.000000 16 O 4.248516 5.370986 4.360153 4.360115 1.410452 17 C 4.608923 5.058768 4.604891 4.013169 2.275919 18 C 3.878492 3.790137 4.463105 4.108448 2.306214 19 C 2.882807 3.318584 4.108453 4.463109 1.493541 20 H 4.519420 3.790252 5.083224 4.433576 3.378647 21 H 2.594875 2.747450 4.433587 5.083256 2.266038 22 O 5.714904 6.058468 5.321508 4.284645 3.406028 23 O 3.256216 5.071680 4.284622 5.321437 1.218103 16 17 18 19 20 16 O 0.000000 17 C 1.410453 0.000000 18 C 2.354190 1.493539 0.000000 19 C 2.354189 2.306212 1.356795 0.000000 20 H 3.379933 2.266037 1.090354 2.221013 0.000000 21 H 3.379931 3.378643 2.221012 1.090354 2.759462 22 O 2.240176 1.218103 2.507083 3.509543 2.929897 23 O 2.240175 3.406029 3.509545 2.507085 4.566301 21 22 23 21 H 0.000000 22 O 4.566296 0.000000 23 O 2.929900 4.445348 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): 1.1842477 0.8453608 0.6592550 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6177845576 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) = -0.724557608547E-01 A.U. after 12 cycles Convg = 0.4289D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.19D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=6.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.01D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.25D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022736 -0.000266796 -0.000040896 2 6 0.008193945 -0.001365627 0.005301159 3 6 0.002083435 -0.000030227 0.001810031 4 6 0.002082967 0.000030468 0.001810239 5 6 0.008194763 0.001366139 0.005301709 6 6 -0.000022136 0.000266680 -0.000040279 7 1 -0.000197697 0.000033309 -0.000160045 8 1 0.001225258 -0.000176158 0.000814185 9 1 0.000067084 0.000063036 -0.000454727 10 1 0.000066991 -0.000063079 -0.000454805 11 1 0.001225384 0.000176242 0.000814228 12 1 -0.000197589 -0.000033316 -0.000159945 13 1 -0.000393923 -0.000003561 0.000501147 14 1 -0.000393771 0.000003598 0.000501038 15 6 -0.003435057 -0.000083919 -0.002465295 16 8 -0.000217915 -0.000000126 0.001875140 17 6 -0.003435127 0.000083725 -0.002465107 18 6 -0.007143402 0.000222646 -0.006710673 19 6 -0.007143038 -0.000222683 -0.006710358 20 1 -0.000231665 -0.000004116 -0.000134708 21 1 -0.000231562 0.000004124 -0.000134604 22 8 -0.000037070 -0.000213472 0.000601622 23 8 -0.000037141 0.000213112 0.000600944 ------------------------------------------------------------------- Cartesian Forces: Max 0.008194763 RMS 0.002547768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65273 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361015 -0.722070 -0.647084 2 6 0 1.607327 -1.397321 0.244751 3 6 0 1.049884 -0.761120 1.463642 4 6 0 1.049887 0.761145 1.463637 5 6 0 1.607272 1.397339 0.244715 6 6 0 2.360979 0.722095 -0.647110 7 1 0 2.901222 -1.234755 -1.456689 8 1 0 1.454825 -2.485475 0.164643 9 1 0 0.010795 -1.142053 1.662821 10 1 0 0.010808 1.142081 1.662864 11 1 0 1.454716 2.485483 0.164577 12 1 0 2.901146 1.234779 -1.456742 13 1 0 1.680257 1.120592 2.326819 14 1 0 1.680209 -1.120561 2.326860 15 6 0 -1.403850 1.137792 -0.255486 16 8 0 -2.017062 -0.000011 0.309244 17 6 0 -1.403849 -1.137811 -0.255494 18 6 0 -0.370995 -0.677886 -1.231915 19 6 0 -0.371006 0.677873 -1.231921 20 1 0 0.185170 -1.380273 -1.853302 21 1 0 0.185137 1.380262 -1.853326 22 8 0 -1.817431 -2.222978 0.111866 23 8 0 -1.817416 2.222957 0.111900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.485106 1.483641 0.000000 4 C 2.893808 2.540748 1.522265 0.000000 5 C 2.419778 2.794660 2.540750 1.483641 0.000000 6 C 1.444165 2.419779 2.893816 2.485103 1.348844 7 H 1.100059 2.143709 3.490002 3.992413 3.390722 8 H 2.142353 1.101705 2.196537 3.520214 3.886630 9 H 3.321985 2.150582 1.124495 2.177510 3.317872 10 H 3.786078 3.317903 2.177508 1.124495 2.150582 11 H 3.430534 3.886629 3.520211 2.196539 1.101705 12 H 2.185530 3.390722 3.992421 3.490001 2.143710 13 H 3.564117 3.268059 2.164090 1.127676 2.101684 14 H 3.076790 2.101686 1.127676 2.164089 3.268099 15 C 4.217422 3.967899 3.547123 3.019614 3.063401 16 O 4.539106 3.884949 3.364235 3.364247 3.884913 17 C 3.807937 3.063458 3.019624 3.547149 3.967877 18 C 2.794255 2.571360 3.048255 3.369825 3.224987 19 C 3.125030 3.225026 3.369821 3.048263 2.571317 20 H 2.573421 2.534689 3.483275 4.041719 3.760210 21 H 3.257187 3.760255 4.041730 3.483295 2.534667 22 O 4.504236 3.525385 3.490820 4.353595 4.985272 23 O 5.168029 4.985271 4.353542 3.490775 3.525305 6 7 8 9 10 6 C 0.000000 7 H 2.185530 0.000000 8 H 3.430534 2.507006 0.000000 9 H 3.786052 4.253764 2.476801 0.000000 10 H 3.321998 4.871904 4.181987 2.284133 0.000000 11 H 2.142355 4.308254 4.970958 4.181944 2.476785 12 H 1.100059 2.469533 4.308250 4.871872 4.253774 13 H 3.076757 4.620968 4.210647 2.889214 1.796764 14 H 3.564173 3.977330 2.566899 1.796762 2.889176 15 C 3.807901 5.060189 4.634285 3.298305 2.383556 16 O 4.539085 5.369602 4.272287 2.692329 2.692381 17 C 4.217410 4.470560 3.188218 2.383520 3.298372 18 C 3.125001 3.326865 2.924273 2.956470 3.440610 19 C 2.794226 3.796859 3.910348 3.440557 2.956527 20 H 3.257145 2.748711 2.627850 3.528496 4.330831 21 H 2.573408 3.791141 4.541831 4.330792 3.528557 22 O 5.168037 5.069777 3.283192 2.629880 4.131788 23 O 4.504183 6.056549 5.734080 4.131707 2.629864 11 12 13 14 15 11 H 0.000000 12 H 2.507010 0.000000 13 H 2.566922 3.977304 0.000000 14 H 4.210685 4.621034 2.241153 0.000000 15 C 3.188122 4.470505 4.022476 4.613035 0.000000 16 O 4.272218 5.369561 4.358501 4.358465 1.410512 17 C 4.634233 5.060155 4.613073 4.022470 2.275603 18 C 3.910284 3.796808 4.484056 4.131378 2.305839 19 C 2.924196 3.326811 4.131382 4.484058 1.493894 20 H 4.541768 3.791079 5.095393 4.447060 3.379150 21 H 2.627790 2.748664 4.447070 5.095421 2.266444 22 O 5.734050 6.056533 5.321588 4.284274 3.405991 23 O 3.283069 5.069710 4.284250 5.321517 1.218028 16 17 18 19 20 16 O 0.000000 17 C 1.410513 0.000000 18 C 2.354617 1.493893 0.000000 19 C 2.354616 2.305837 1.355759 0.000000 20 H 3.381058 2.266443 1.090316 2.220678 0.000000 21 H 3.381057 3.379148 2.220678 1.090316 2.760535 22 O 2.240623 1.218028 2.507037 3.508967 2.929582 23 O 2.240623 3.405992 3.508969 2.507039 4.566797 21 22 23 21 H 0.000000 22 O 4.566793 0.000000 23 O 2.929585 4.445936 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): 1.1804443 0.8407088 0.6572125 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1116407729 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) = -0.741045883832E-01 A.U. after 12 cycles Convg = 0.4621D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=3.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.76D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.11D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028827 -0.000201027 -0.000017322 2 6 0.007390868 -0.001074341 0.004772429 3 6 0.002141406 -0.000024687 0.001782030 4 6 0.002140979 0.000024883 0.001782166 5 6 0.007391491 0.001074760 0.004772857 6 6 0.000029350 0.000200912 -0.000016785 7 1 -0.000159955 0.000022963 -0.000126587 8 1 0.001129523 -0.000130034 0.000746477 9 1 0.000094155 0.000057575 -0.000392158 10 1 0.000094076 -0.000057614 -0.000392223 11 1 0.001129632 0.000130105 0.000746515 12 1 -0.000159853 -0.000022967 -0.000126495 13 1 -0.000325472 0.000001174 0.000442875 14 1 -0.000325343 -0.000001140 0.000442792 15 6 -0.003179517 -0.000054545 -0.002270663 16 8 -0.000308082 -0.000000107 0.001451653 17 6 -0.003179610 0.000054381 -0.002270585 18 6 -0.006494275 0.000166294 -0.005976683 19 6 -0.006493890 -0.000166313 -0.005976315 20 1 -0.000264045 0.000002728 -0.000179537 21 1 -0.000263946 -0.000002720 -0.000179430 22 8 -0.000208092 -0.000146619 0.000492818 23 8 -0.000208227 0.000146340 0.000492171 ------------------------------------------------------------------- Cartesian Forces: Max 0.007391491 RMS 0.002305779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91805 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361160 -0.722453 -0.647122 2 6 0 1.621921 -1.399259 0.254178 3 6 0 1.054385 -0.761098 1.467253 4 6 0 1.054387 0.761124 1.467248 5 6 0 1.621867 1.399278 0.254142 6 6 0 2.361125 0.722478 -0.647147 7 1 0 2.897726 -1.234333 -1.459685 8 1 0 1.481266 -2.489615 0.182118 9 1 0 0.012394 -1.140980 1.654047 10 1 0 0.012405 1.141007 1.654088 11 1 0 1.481159 2.489625 0.182053 12 1 0 2.897653 1.234356 -1.459736 13 1 0 1.673713 1.120990 2.338030 14 1 0 1.673667 -1.120959 2.338068 15 6 0 -1.410152 1.137668 -0.260000 16 8 0 -2.017656 -0.000011 0.311229 17 6 0 -1.410152 -1.137688 -0.260008 18 6 0 -0.383890 -0.677449 -1.243664 19 6 0 -0.383899 0.677435 -1.243669 20 1 0 0.178856 -1.380558 -1.858243 21 1 0 0.178826 1.380547 -1.858264 22 8 0 -1.817903 -2.223208 0.112567 23 8 0 -1.817888 2.223186 0.112599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347918 0.000000 3 C 2.485907 1.483542 0.000000 4 C 2.894688 2.541828 1.522222 0.000000 5 C 2.420862 2.798538 2.541830 1.483542 0.000000 6 C 1.444931 2.420863 2.894694 2.485905 1.347919 7 H 1.100083 2.142943 3.491249 3.993330 3.391302 8 H 2.141195 1.101750 2.195807 3.521518 3.892101 9 H 3.314702 2.148702 1.124699 2.176842 3.317084 10 H 3.779511 3.317114 2.176841 1.124699 2.148702 11 H 3.432110 3.892100 3.521516 2.195808 1.101750 12 H 2.185696 3.391301 3.993336 3.491248 2.142944 13 H 3.575192 3.270593 2.164272 1.127532 2.103026 14 H 3.089145 2.103028 1.127532 2.164272 3.270630 15 C 4.222880 3.986709 3.558463 3.033006 3.086409 16 O 4.540308 3.899702 3.369434 3.369445 3.899667 17 C 3.813800 3.086466 3.033017 3.558490 3.986688 18 C 2.809481 2.605344 3.069967 3.389273 3.252580 19 C 3.138615 3.252617 3.389268 3.069974 2.605301 20 H 2.581155 2.558340 3.494167 4.051202 3.777822 21 H 3.263749 3.777864 4.051211 3.494184 2.558316 22 O 4.504882 3.539962 3.496137 4.357918 4.997446 23 O 5.168985 4.997443 4.357866 3.496092 3.539883 6 7 8 9 10 6 C 0.000000 7 H 2.185696 0.000000 8 H 3.432109 2.505516 0.000000 9 H 3.779485 4.246079 2.478503 0.000000 10 H 3.314715 4.864453 4.183978 2.281987 0.000000 11 H 2.141197 4.309273 4.979240 4.183937 2.478487 12 H 1.100083 2.468689 4.309269 4.864420 4.246089 13 H 3.089114 4.633399 4.209687 2.888654 1.796698 14 H 3.575243 3.991754 2.560930 1.796695 2.888617 15 C 3.813765 5.061961 4.659716 3.298401 2.384830 16 O 4.540287 5.368489 4.296191 2.688136 2.688186 17 C 4.222869 4.472849 3.222340 2.384796 3.298466 18 C 3.138588 3.335534 2.965739 2.961187 3.443951 19 C 2.809453 3.804022 3.942324 3.443899 2.961242 20 H 3.263711 2.751814 2.662583 3.524385 4.326946 21 H 2.581141 3.793268 4.564829 4.326908 3.524443 22 O 5.168994 5.068235 3.310638 2.626284 4.128469 23 O 4.504830 6.055042 5.753238 4.128390 2.626266 11 12 13 14 15 11 H 0.000000 12 H 2.505519 0.000000 13 H 2.560952 3.991729 0.000000 14 H 4.209724 4.633461 2.241948 0.000000 15 C 3.222247 4.472796 4.032401 4.621828 0.000000 16 O 4.296124 5.368449 4.357840 4.357806 1.410560 17 C 4.659667 5.061929 4.621866 4.032396 2.275356 18 C 3.942262 3.803973 4.505179 4.154401 2.305528 19 C 2.965663 3.335481 4.154404 4.505179 1.494194 20 H 4.564769 3.793210 5.108918 4.462160 3.379467 21 H 2.662521 2.751767 4.462168 5.108942 2.266780 22 O 5.753210 6.055027 5.322380 4.284725 3.405959 23 O 3.310517 5.068170 4.284700 5.322309 1.217960 16 17 18 19 20 16 O 0.000000 17 C 1.410560 0.000000 18 C 2.354954 1.494193 0.000000 19 C 2.354953 2.305527 1.354884 0.000000 20 H 3.381891 2.266779 1.090299 2.220299 0.000000 21 H 3.381890 3.379464 2.220299 1.090300 2.761105 22 O 2.240975 1.217960 2.507016 3.508486 2.929368 23 O 2.240975 3.405959 3.508487 2.507017 4.567075 21 22 23 21 H 0.000000 22 O 4.567072 0.000000 23 O 2.929370 4.446394 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): 1.1767250 0.8359054 0.6550952 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5961596311 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) = -0.756002679076E-01 A.U. after 12 cycles Convg = 0.3849D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.73D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.55D-06 Max=5.28D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.33D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079434 -0.000156134 0.000025514 2 6 0.006684587 -0.000848309 0.004300527 3 6 0.002185972 -0.000021617 0.001739692 4 6 0.002185591 0.000021772 0.001739777 5 6 0.006685067 0.000848654 0.004300862 6 6 0.000079887 0.000156026 0.000025972 7 1 -0.000132353 0.000016433 -0.000101318 8 1 0.001031065 -0.000091742 0.000677442 9 1 0.000116612 0.000051835 -0.000334374 10 1 0.000116545 -0.000051869 -0.000334428 11 1 0.001031158 0.000091801 0.000677475 12 1 -0.000132259 -0.000016436 -0.000101238 13 1 -0.000261972 0.000003478 0.000391456 14 1 -0.000261864 -0.000003448 0.000391393 15 6 -0.002920958 -0.000033177 -0.002063390 16 8 -0.000414947 -0.000000092 0.001075242 17 6 -0.002921068 0.000033040 -0.002063387 18 6 -0.005926220 0.000125612 -0.005345509 19 6 -0.005925835 -0.000125619 -0.005345119 20 1 -0.000286528 0.000006547 -0.000212354 21 1 -0.000286434 -0.000006541 -0.000212249 22 8 -0.000362647 -0.000090879 0.000384310 23 8 -0.000362833 0.000090667 0.000383704 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685067 RMS 0.002093628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18338 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361446 -0.722767 -0.647068 2 6 0 1.636437 -1.400939 0.263538 3 6 0 1.059423 -0.761073 1.471120 4 6 0 1.059424 0.761100 1.471115 5 6 0 1.636384 1.400958 0.263503 6 6 0 2.361412 0.722792 -0.647092 7 1 0 2.894527 -1.234000 -1.462354 8 1 0 1.507700 -2.493306 0.199500 9 1 0 0.014753 -1.139938 1.645866 10 1 0 0.014761 1.139964 1.645906 11 1 0 1.507595 2.493318 0.199436 12 1 0 2.894456 1.234023 -1.462403 13 1 0 1.668093 1.121444 2.348988 14 1 0 1.668050 -1.121411 2.349025 15 6 0 -1.416506 1.137574 -0.264493 16 8 0 -2.018494 -0.000012 0.312817 17 6 0 -1.416505 -1.137593 -0.264501 18 6 0 -0.396843 -0.677075 -1.255254 19 6 0 -0.396852 0.677062 -1.255259 20 1 0 0.171288 -1.380646 -1.864323 21 1 0 0.171260 1.380636 -1.864342 22 8 0 -1.818666 -2.223373 0.113156 23 8 0 -1.818652 2.223351 0.113187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347129 0.000000 3 C 2.486655 1.483452 0.000000 4 C 2.895484 2.542754 1.522173 0.000000 5 C 2.421790 2.801897 2.542755 1.483452 0.000000 6 C 1.445560 2.421790 2.895489 2.486653 1.347130 7 H 1.100102 2.142279 3.492354 3.994154 3.391830 8 H 2.140180 1.101790 2.195131 3.522658 3.896916 9 H 3.307348 2.146815 1.124904 2.176194 3.316138 10 H 3.772854 3.316167 2.176192 1.124904 2.146815 11 H 3.433487 3.896915 3.522656 2.195133 1.101790 12 H 2.185840 3.391829 3.994160 3.492353 2.142280 13 H 3.585834 3.272998 2.164487 1.127381 2.104372 14 H 3.101014 2.104374 1.127380 2.164486 3.273034 15 C 4.228493 4.005412 3.570355 3.047014 3.109388 16 O 4.541765 3.914531 3.375567 3.375578 3.914497 17 C 3.819863 3.109443 3.047026 3.570381 4.005392 18 C 2.824913 2.639117 3.092068 3.409128 3.280070 19 C 3.152400 3.280106 3.409122 3.092073 2.639074 20 H 2.590619 2.583576 3.506827 4.062143 3.796245 21 H 3.271540 3.796284 4.062149 3.506841 2.583549 22 O 4.505896 3.554821 3.502254 4.362858 5.009567 23 O 5.170186 5.009563 4.362807 3.502209 3.554743 6 7 8 9 10 6 C 0.000000 7 H 2.185840 0.000000 8 H 3.433487 2.504177 0.000000 9 H 3.772828 4.238275 2.480418 0.000000 10 H 3.307362 4.856957 4.185883 2.279902 0.000000 11 H 2.140181 4.310223 4.986625 4.185844 2.480402 12 H 1.100102 2.468023 4.310220 4.856924 4.238286 13 H 3.100985 4.645275 4.208615 2.888211 1.796712 14 H 3.585882 4.005437 2.555047 1.796710 2.888176 15 C 3.819828 5.064014 4.685036 3.299247 2.387081 16 O 4.541745 5.367656 4.320116 2.685246 2.685293 17 C 4.228483 4.475393 3.256414 2.387050 3.299310 18 C 3.152374 3.344573 3.007040 2.966505 3.447866 19 C 2.824885 3.811590 3.974276 3.447815 2.966557 20 H 3.271505 2.756649 2.698773 3.521913 4.324313 21 H 2.590602 3.796590 4.588348 4.324274 3.521967 22 O 5.170195 5.067078 3.338418 2.623825 4.125872 23 O 4.505845 6.053896 5.772255 4.125796 2.623806 11 12 13 14 15 11 H 0.000000 12 H 2.504180 0.000000 13 H 2.555068 4.005414 0.000000 14 H 4.208651 4.645333 2.242855 0.000000 15 C 3.256323 4.475342 4.042931 4.631195 0.000000 16 O 4.320052 5.367618 4.358277 4.358244 1.410594 17 C 4.684988 5.063983 4.631233 4.042927 2.275167 18 C 3.974217 3.811542 4.526499 4.177564 2.305271 19 C 3.006965 3.344521 4.177567 4.526498 1.494451 20 H 4.588291 3.796535 5.123755 4.478816 3.379642 21 H 2.698709 2.756601 4.478821 5.123776 2.267068 22 O 5.772229 6.053883 5.323931 4.286096 3.405923 23 O 3.338299 5.067015 4.286070 5.323861 1.217898 16 17 18 19 20 16 O 0.000000 17 C 1.410595 0.000000 18 C 2.355210 1.494450 0.000000 19 C 2.355210 2.305269 1.354137 0.000000 20 H 3.382489 2.267067 1.090298 2.219888 0.000000 21 H 3.382489 3.379640 2.219888 1.090298 2.761282 22 O 2.241234 1.217898 2.507023 3.508082 2.929254 23 O 2.241234 3.405924 3.508083 2.507024 4.567188 21 22 23 21 H 0.000000 22 O 4.567185 0.000000 23 O 2.929256 4.446724 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): 1.1730919 0.8309552 0.6528982 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0714459684 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) = -0.769607811382E-01 A.U. after 12 cycles Convg = 0.3625D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.44D-06 Max=4.12D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.29D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130796 -0.000124801 0.000078729 2 6 0.006060838 -0.000671658 0.003879120 3 6 0.002217075 -0.000019938 0.001689972 4 6 0.002216742 0.000020059 0.001690022 5 6 0.006061210 0.000671944 0.003879383 6 6 0.000131187 0.000124702 0.000079116 7 1 -0.000111484 0.000012387 -0.000081648 8 1 0.000935346 -0.000061139 0.000610542 9 1 0.000134429 0.000046494 -0.000282331 10 1 0.000134372 -0.000046525 -0.000282376 11 1 0.000935424 0.000061187 0.000610573 12 1 -0.000111400 -0.000012391 -0.000081578 13 1 -0.000204878 0.000004634 0.000346876 14 1 -0.000204786 -0.000004609 0.000346829 15 6 -0.002676064 -0.000018655 -0.001863467 16 8 -0.000521655 -0.000000078 0.000757306 17 6 -0.002676179 0.000018541 -0.001863513 18 6 -0.005428933 0.000095615 -0.004802777 19 6 -0.005428562 -0.000095616 -0.004802390 20 1 -0.000302173 0.000008156 -0.000236271 21 1 -0.000302085 -0.000008151 -0.000236169 22 8 -0.000494498 -0.000046418 0.000282305 23 8 -0.000494721 0.000046258 0.000281747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061210 RMS 0.001908449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44870 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361897 -0.723028 -0.646882 2 6 0 1.650861 -1.402393 0.272809 3 6 0 1.065002 -0.761048 1.475233 4 6 0 1.065002 0.761075 1.475228 5 6 0 1.650809 1.402413 0.272775 6 6 0 2.361864 0.723053 -0.646905 7 1 0 2.891573 -1.233724 -1.464740 8 1 0 1.533911 -2.496552 0.216636 9 1 0 0.017873 -1.138927 1.638334 10 1 0 0.017879 1.138953 1.638373 11 1 0 1.533808 2.496565 0.216573 12 1 0 2.891504 1.233747 -1.464786 13 1 0 1.663460 1.121934 2.359682 14 1 0 1.663419 -1.121901 2.359717 15 6 0 -1.422883 1.137501 -0.268933 16 8 0 -2.019600 -0.000012 0.314016 17 6 0 -1.422883 -1.137521 -0.268941 18 6 0 -0.409863 -0.676755 -1.266702 19 6 0 -0.409870 0.676741 -1.266706 20 1 0 0.162512 -1.380587 -1.871496 21 1 0 0.162487 1.380577 -1.871512 22 8 0 -1.819724 -2.223478 0.113617 23 8 0 -1.819711 2.223456 0.113648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346455 0.000000 3 C 2.487319 1.483366 0.000000 4 C 2.896178 2.543547 1.522123 0.000000 5 C 2.422584 2.804806 2.543549 1.483367 0.000000 6 C 1.446081 2.422585 2.896183 2.487317 1.346455 7 H 1.100117 2.141703 3.493311 3.994871 3.392296 8 H 2.139302 1.101825 2.194519 3.523643 3.901121 9 H 3.299944 2.144930 1.125111 2.175567 3.315063 10 H 3.766136 3.315091 2.175565 1.125111 2.144930 11 H 3.434686 3.901120 3.523642 2.194520 1.101825 12 H 2.185960 3.392295 3.994876 3.493310 2.141703 13 H 3.595987 3.275274 2.164723 1.127222 2.105708 14 H 3.112332 2.105711 1.127222 2.164722 3.275308 15 C 4.234263 4.023985 3.582761 3.061596 3.132286 16 O 4.543522 3.929460 3.382657 3.382667 3.929427 17 C 3.826122 3.132340 3.061609 3.582788 4.023967 18 C 2.840593 2.672682 3.114569 3.429397 3.307461 19 C 3.166423 3.307495 3.429390 3.114573 2.672640 20 H 2.601799 2.610307 3.521209 4.074527 3.815497 21 H 3.280592 3.815534 4.074530 3.521220 2.610278 22 O 4.507291 3.569943 3.509180 4.368431 5.021655 23 O 5.171655 5.021651 4.368380 3.509135 3.569866 6 7 8 9 10 6 C 0.000000 7 H 2.185960 0.000000 8 H 3.434686 2.502999 0.000000 9 H 3.766109 4.230390 2.482487 0.000000 10 H 3.299959 4.849434 4.187670 2.277880 0.000000 11 H 2.139303 4.311078 4.993118 4.187633 2.482472 12 H 1.100117 2.467471 4.311076 4.849402 4.230402 13 H 3.112304 4.656564 4.207478 2.887870 1.796806 14 H 3.596033 4.018375 2.549359 1.796805 2.887836 15 C 3.826087 5.066280 4.710070 3.300844 2.390317 16 O 4.543503 5.367088 4.343920 2.683699 2.683744 17 C 4.234254 4.478138 3.290195 2.390288 3.300905 18 C 3.166398 3.353939 3.047985 2.972507 3.452422 19 C 2.840565 3.819505 4.006043 3.452372 2.972556 20 H 3.280560 2.763113 2.736131 3.521112 4.322983 21 H 2.601781 3.801045 4.612299 4.322943 3.521162 22 O 5.171665 5.066275 3.366312 2.622551 4.124028 23 O 4.507240 6.053064 5.791016 4.123954 2.622531 11 12 13 14 15 11 H 0.000000 12 H 2.503002 0.000000 13 H 2.549380 4.018352 0.000000 14 H 4.207513 4.656619 2.243835 0.000000 15 C 3.290106 4.478088 4.054057 4.641117 0.000000 16 O 4.343858 5.367051 4.359868 4.359835 1.410615 17 C 4.710025 5.066251 4.641154 4.054054 2.275022 18 C 4.005986 3.819461 4.548034 4.200901 2.305056 19 C 3.047911 3.353888 4.200903 4.548031 1.494673 20 H 4.612245 3.800994 5.139876 4.496977 3.379713 21 H 2.736065 2.763064 4.496979 5.139893 2.267321 22 O 5.790992 6.053052 5.326271 4.288441 3.405879 23 O 3.366195 5.066214 4.288415 5.326202 1.217841 16 17 18 19 20 16 O 0.000000 17 C 1.410616 0.000000 18 C 2.355399 1.494672 0.000000 19 C 2.355399 2.305055 1.353496 0.000000 20 H 3.382908 2.267321 1.090307 2.219458 0.000000 21 H 3.382907 3.379712 2.219458 1.090307 2.761165 22 O 2.241409 1.217841 2.507059 3.507742 2.929233 23 O 2.241408 3.405879 3.507743 2.507060 4.567180 21 22 23 21 H 0.000000 22 O 4.567178 0.000000 23 O 2.929234 4.446934 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): 1.1695462 0.8258659 0.6506186 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5377310615 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) = -0.782025951789E-01 A.U. after 12 cycles Convg = 0.3356D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.02D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.44D-07 Max=1.55D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183911 -0.000102245 0.000135821 2 6 0.005506782 -0.000531736 0.003502135 3 6 0.002233074 -0.000018821 0.001636301 4 6 0.002232790 0.000018916 0.001636326 5 6 0.005507078 0.000531975 0.003502348 6 6 0.000184239 0.000102153 0.000136140 7 1 -0.000094793 0.000009850 -0.000065711 8 1 0.000845163 -0.000037351 0.000547621 9 1 0.000147866 0.000041757 -0.000236104 10 1 0.000147819 -0.000041783 -0.000236143 11 1 0.000845227 0.000037390 0.000547646 12 1 -0.000094721 -0.000009854 -0.000065652 13 1 -0.000154599 0.000005318 0.000308501 14 1 -0.000154522 -0.000005297 0.000308464 15 6 -0.002452826 -0.000009391 -0.001680778 16 8 -0.000616163 -0.000000066 0.000500176 17 6 -0.002452941 0.000009299 -0.001680846 18 6 -0.004992999 0.000073100 -0.004335279 19 6 -0.004992649 -0.000073096 -0.004334907 20 1 -0.000312784 0.000008301 -0.000253048 21 1 -0.000312700 -0.000008297 -0.000252952 22 8 -0.000601001 -0.000012542 0.000190224 23 8 -0.000601249 0.000012421 0.000189718 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507078 RMS 0.001746814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.71402 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362542 -0.723245 -0.646531 2 6 0 1.665168 -1.403647 0.281967 3 6 0 1.071114 -0.761025 1.479577 4 6 0 1.071114 0.761052 1.479573 5 6 0 1.665117 1.403667 0.281934 6 6 0 2.362510 0.723270 -0.646553 7 1 0 2.888848 -1.233486 -1.466861 8 1 0 1.559728 -2.499367 0.233405 9 1 0 0.021736 -1.137944 1.631491 10 1 0 0.021741 1.137969 1.631529 11 1 0 1.559627 2.499382 0.233343 12 1 0 2.888782 1.233509 -1.466906 13 1 0 1.659847 1.122451 2.370104 14 1 0 1.659808 -1.122417 2.370138 15 6 0 -1.429272 1.137446 -0.273305 16 8 0 -2.020979 -0.000012 0.314857 17 6 0 -1.429272 -1.137466 -0.273313 18 6 0 -0.422954 -0.676479 -1.278020 19 6 0 -0.422961 0.676465 -1.278023 20 1 0 0.152574 -1.380427 -1.879708 21 1 0 0.152551 1.380417 -1.879721 22 8 0 -1.821069 -2.223530 0.113943 23 8 0 -1.821056 2.223508 0.113973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345877 0.000000 3 C 2.487881 1.483284 0.000000 4 C 2.896764 2.544224 1.522077 0.000000 5 C 2.423264 2.807314 2.544225 1.483284 0.000000 6 C 1.446515 2.423264 2.896768 2.487879 1.345878 7 H 1.100129 2.141202 3.494120 3.995473 3.392695 8 H 2.138553 1.101853 2.193974 3.524487 3.904759 9 H 3.292527 2.143054 1.125318 2.174962 3.313879 10 H 3.759392 3.313907 2.174961 1.125318 2.143055 11 H 3.435721 3.904758 3.524486 2.193975 1.101853 12 H 2.186054 3.392695 3.995478 3.494119 2.141203 13 H 3.605616 3.277425 2.164978 1.127059 2.107028 14 H 3.123054 2.107030 1.127059 2.164977 3.277458 15 C 4.240203 4.042405 3.595653 3.076716 3.155060 16 O 4.545612 3.944484 3.390686 3.390696 3.944452 17 C 3.832587 3.155115 3.076730 3.595679 4.042388 18 C 2.856563 2.706028 3.137472 3.450080 3.334742 19 C 3.180723 3.334774 3.450072 3.137474 2.705985 20 H 2.614684 2.638431 3.537255 4.088326 3.835578 21 H 3.290929 3.835612 4.088327 3.537262 2.638399 22 O 4.509077 3.585288 3.516902 4.374631 5.033714 23 O 5.173414 5.033709 4.374581 3.516857 3.585212 6 7 8 9 10 6 C 0.000000 7 H 2.186054 0.000000 8 H 3.435720 2.501983 0.000000 9 H 3.759365 4.222469 2.484661 0.000000 10 H 3.292542 4.841913 4.189316 2.275913 0.000000 11 H 2.138554 4.311824 4.998749 4.189280 2.484646 12 H 1.100129 2.466995 4.311822 4.841880 4.222481 13 H 3.123028 4.667246 4.206314 2.887619 1.796977 14 H 3.605659 4.030563 2.543941 1.796975 2.887586 15 C 3.832554 5.068733 4.734690 3.303191 2.394541 16 O 4.545593 5.366784 4.367479 2.683486 2.683529 17 C 4.240195 4.481064 3.323502 2.394515 3.303251 18 C 3.180700 3.363621 3.088423 2.979254 3.457665 19 C 2.856535 3.827747 4.037497 3.457616 2.979301 20 H 3.290900 2.771142 2.774411 3.521993 4.322987 21 H 2.614663 3.806608 4.636612 4.322946 3.522040 22 O 5.173424 5.065811 3.394134 2.622475 4.122947 23 O 4.509028 6.052523 5.809433 4.122875 2.622455 11 12 13 14 15 11 H 0.000000 12 H 2.501985 0.000000 13 H 2.543960 4.030541 0.000000 14 H 4.206348 4.667298 2.244869 0.000000 15 C 3.323414 4.481015 4.065771 4.651579 0.000000 16 O 4.367419 5.366749 4.362619 4.362587 1.410624 17 C 4.734647 5.068705 4.651617 4.065769 2.274912 18 C 4.037442 3.827705 4.569794 4.224431 2.304876 19 C 3.088350 3.363571 4.224431 4.569790 1.494866 20 H 4.636561 3.806560 5.157245 4.516582 3.379711 21 H 2.774344 2.771093 4.516581 5.157257 2.267548 22 O 5.809411 6.052512 5.329412 4.291779 3.405822 23 O 3.394020 5.065751 4.291752 5.329344 1.217788 16 17 18 19 20 16 O 0.000000 17 C 1.410625 0.000000 18 C 2.355536 1.494865 0.000000 19 C 2.355536 2.304875 1.352945 0.000000 20 H 3.383193 2.267547 1.090322 2.219025 0.000000 21 H 3.383192 3.379711 2.219025 1.090322 2.760844 22 O 2.241509 1.217788 2.507121 3.507456 2.929289 23 O 2.241509 3.405822 3.507457 2.507122 4.567091 21 22 23 21 H 0.000000 22 O 4.567090 0.000000 23 O 2.929290 4.447038 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): 1.1660885 0.8206478 0.6482560 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9954476110 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) = -0.793401965263E-01 A.U. after 12 cycles Convg = 0.3493D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.61D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239305 -0.000085375 0.000192645 2 6 0.005011381 -0.000419370 0.003163952 3 6 0.002232347 -0.000017763 0.001579869 4 6 0.002232108 0.000017838 0.001579882 5 6 0.005011619 0.000419570 0.003164124 6 6 0.000239577 0.000085291 0.000192905 7 1 -0.000080536 0.000008180 -0.000052270 8 1 0.000761628 -0.000019292 0.000489458 9 1 0.000157297 0.000037575 -0.000195351 10 1 0.000157258 -0.000037598 -0.000195384 11 1 0.000761683 0.000019325 0.000489481 12 1 -0.000080474 -0.000008184 -0.000052222 13 1 -0.000111009 0.000005795 0.000275443 14 1 -0.000110945 -0.000005778 0.000275414 15 6 -0.002253309 -0.000003882 -0.001518384 16 8 -0.000691173 -0.000000055 0.000300483 17 6 -0.002253418 0.000003806 -0.001518464 18 6 -0.004610078 0.000055954 -0.003931525 19 6 -0.004609753 -0.000055949 -0.003931180 20 1 -0.000319482 0.000007601 -0.000263823 21 1 -0.000319403 -0.000007598 -0.000263733 22 8 -0.000682179 0.000011985 0.000109567 23 8 -0.000682441 -0.000012077 0.000109114 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011619 RMS 0.001605169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.97935 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363414 -0.723427 -0.645990 2 6 0 1.679330 -1.404720 0.290986 3 6 0 1.077736 -0.761004 1.484137 4 6 0 1.077735 0.761031 1.484132 5 6 0 1.679279 1.404742 0.290954 6 6 0 2.363382 0.723451 -0.646012 7 1 0 2.886364 -1.233274 -1.468719 8 1 0 1.585014 -2.501774 0.249709 9 1 0 0.026306 -1.136986 1.625364 10 1 0 0.026310 1.137011 1.625400 11 1 0 1.584914 2.501790 0.249647 12 1 0 2.886300 1.233297 -1.468762 13 1 0 1.657259 1.122989 2.380250 14 1 0 1.657222 -1.122955 2.380282 15 6 0 -1.435668 1.137402 -0.277603 16 8 0 -2.022618 -0.000012 0.315385 17 6 0 -1.435668 -1.137422 -0.277612 18 6 0 -0.436123 -0.676241 -1.289221 19 6 0 -0.436129 0.676227 -1.289223 20 1 0 0.141523 -1.380202 -1.888894 21 1 0 0.141503 1.380193 -1.888904 22 8 0 -1.822683 -2.223537 0.114130 23 8 0 -1.822670 2.223514 0.114158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345384 0.000000 3 C 2.488338 1.483204 0.000000 4 C 2.897242 2.544797 1.522036 0.000000 5 C 2.423841 2.809462 2.544798 1.483204 0.000000 6 C 1.446879 2.423842 2.897246 2.488336 1.345384 7 H 1.100138 2.140769 3.494787 3.995964 3.393027 8 H 2.137920 1.101874 2.193496 3.525200 3.907870 9 H 3.285141 2.141198 1.125527 2.174378 3.312605 10 H 3.752666 3.312632 2.174377 1.125527 2.141200 11 H 3.436605 3.907870 3.525199 2.193497 1.101874 12 H 2.186123 3.393026 3.995968 3.494786 2.140769 13 H 3.614697 3.279454 2.165247 1.126893 2.108323 14 H 3.133154 2.108326 1.126893 2.165247 3.279486 15 C 4.246341 4.060651 3.608999 3.092339 3.177675 16 O 4.548060 3.959573 3.399601 3.399609 3.959541 17 C 3.839286 3.177729 3.092353 3.609025 4.060635 18 C 2.872869 2.739138 3.160770 3.471168 3.361899 19 C 3.195343 3.361929 3.471159 3.160771 2.739094 20 H 2.629251 2.667832 3.554889 4.103496 3.856467 21 H 3.302565 3.856497 4.103494 3.554893 2.667796 22 O 4.511266 3.600810 3.525386 4.381435 5.045731 23 O 5.175479 5.045726 4.381386 3.525341 3.600735 6 7 8 9 10 6 C 0.000000 7 H 2.186123 0.000000 8 H 3.436605 2.501119 0.000000 9 H 3.752639 4.214564 2.486894 0.000000 10 H 3.285157 4.834433 4.190804 2.273997 0.000000 11 H 2.137921 4.312454 5.003564 4.190770 2.486880 12 H 1.100138 2.466572 4.312452 4.834400 4.214577 13 H 3.133129 4.677311 4.205155 2.887447 1.797218 14 H 3.614738 4.042001 2.538839 1.797216 2.887415 15 C 3.839252 5.071373 4.758800 3.306281 2.399750 16 O 4.548041 5.366756 4.390687 2.684557 2.684598 17 C 4.246334 4.484182 3.356195 2.399726 3.306339 18 C 3.195322 3.373637 3.128237 2.986793 3.463631 19 C 2.872840 3.836323 4.068540 3.463582 2.986837 20 H 3.302540 2.780699 2.813398 3.524547 4.324338 21 H 2.629227 3.813270 4.661229 4.324296 3.524591 22 O 5.175490 5.065684 3.421724 2.623581 4.122619 23 O 4.511217 6.052263 5.827438 4.122550 2.623560 11 12 13 14 15 11 H 0.000000 12 H 2.501121 0.000000 13 H 2.538857 4.041980 0.000000 14 H 4.205188 4.677360 2.245944 0.000000 15 C 3.356108 4.484134 4.078062 4.662567 0.000000 16 O 4.390629 5.366722 4.366497 4.366466 1.410622 17 C 4.758759 5.071347 4.662605 4.078061 2.274824 18 C 4.068487 3.836282 4.591785 4.248164 2.304726 19 C 3.128165 3.373588 4.248164 4.591779 1.495036 20 H 4.661180 3.813226 5.175810 4.537553 3.379662 21 H 2.813328 2.780649 4.537548 5.175819 2.267753 22 O 5.827418 6.052253 5.333342 4.296099 3.405752 23 O 3.421612 5.065626 4.296072 5.333275 1.217739 16 17 18 19 20 16 O 0.000000 17 C 1.410623 0.000000 18 C 2.355634 1.495036 0.000000 19 C 2.355634 2.304725 1.352468 0.000000 20 H 3.383382 2.267753 1.090341 2.218601 0.000000 21 H 3.383382 3.379662 2.218601 1.090341 2.760395 22 O 2.241548 1.217738 2.507203 3.507215 2.929406 23 O 2.241548 3.405752 3.507216 2.507204 4.566951 21 22 23 21 H 0.000000 22 O 4.566950 0.000000 23 O 2.929407 4.447051 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): 1.1627187 0.8153134 0.6458117 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4452154963 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) = -0.803859548577E-01 A.U. after 12 cycles Convg = 0.3393D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.57D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297168 -0.000072194 0.000246865 2 6 0.004565312 -0.000328261 0.002859527 3 6 0.002214010 -0.000016553 0.001520665 4 6 0.002213816 0.000016614 0.001520671 5 6 0.004565509 0.000328430 0.002859670 6 6 0.000297390 0.000072119 0.000247075 7 1 -0.000067577 0.000006998 -0.000040530 8 1 0.000684893 -0.000005934 0.000436208 9 1 0.000163157 0.000033832 -0.000159585 10 1 0.000163125 -0.000033851 -0.000159612 11 1 0.000684939 0.000005961 0.000436228 12 1 -0.000067526 -0.000007002 -0.000040490 13 1 -0.000073706 0.000006159 0.000246805 14 1 -0.000073653 -0.000006145 0.000246782 15 6 -0.002076148 -0.000000888 -0.001375600 16 8 -0.000743317 -0.000000046 0.000151915 17 6 -0.002076251 0.000000827 -0.001375679 18 6 -0.004272809 0.000042719 -0.003581638 19 6 -0.004272512 -0.000042714 -0.003581324 20 1 -0.000323044 0.000006520 -0.000269499 21 1 -0.000322970 -0.000006517 -0.000269418 22 8 -0.000739769 0.000028683 0.000040683 23 8 -0.000740034 -0.000028754 0.000040281 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565509 RMS 0.001480151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.24467 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364548 -0.723579 -0.645238 2 6 0 1.693316 -1.405629 0.299842 3 6 0 1.084829 -0.760987 1.488893 4 6 0 1.084827 0.761014 1.488888 5 6 0 1.693266 1.405651 0.299810 6 6 0 2.364517 0.723603 -0.645259 7 1 0 2.884157 -1.233082 -1.470302 8 1 0 1.609656 -2.503800 0.265470 9 1 0 0.031535 -1.136054 1.619966 10 1 0 0.031537 1.136077 1.620002 11 1 0 1.609558 2.503818 0.265409 12 1 0 2.884094 1.233105 -1.470343 13 1 0 1.655684 1.123542 2.390113 14 1 0 1.655648 -1.123507 2.390144 15 6 0 -1.442070 1.137366 -0.281829 16 8 0 -2.024490 -0.000012 0.315652 17 6 0 -1.442071 -1.137386 -0.281838 18 6 0 -0.449380 -0.676034 -1.300321 19 6 0 -0.449385 0.676021 -1.300321 20 1 0 0.129410 -1.379946 -1.898983 21 1 0 0.129393 1.379937 -1.898990 22 8 0 -1.824544 -2.223507 0.114178 23 8 0 -1.824532 2.223484 0.114205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344962 0.000000 3 C 2.488693 1.483126 0.000000 4 C 2.897619 2.545276 1.522000 0.000000 5 C 2.424326 2.811281 2.545277 1.483126 0.000000 6 C 1.447183 2.424327 2.897622 2.488692 1.344962 7 H 1.100144 2.140394 3.495324 3.996349 3.393292 8 H 2.137390 1.101889 2.193081 3.525792 3.910496 9 H 3.277840 2.139373 1.125737 2.173815 3.311258 10 H 3.746008 3.311284 2.173813 1.125737 2.139374 11 H 3.437350 3.910496 3.525791 2.193082 1.101889 12 H 2.186170 3.393292 3.996353 3.495323 2.140394 13 H 3.623217 3.281365 2.165530 1.126726 2.109589 14 H 3.142614 2.109591 1.126725 2.165529 3.281395 15 C 4.252708 4.078702 3.622764 3.108422 3.200096 16 O 4.550881 3.974682 3.409317 3.409325 3.974651 17 C 3.846251 3.200150 3.108438 3.622790 4.078687 18 C 2.889565 2.771999 3.184450 3.492647 3.388918 19 C 3.210333 3.388947 3.492637 3.184449 2.771955 20 H 2.645474 2.698387 3.574022 4.119975 3.878129 21 H 3.315508 3.878157 4.119971 3.574022 2.698348 22 O 4.513866 3.616453 3.534580 4.388808 5.057691 23 O 5.177869 5.057685 4.388760 3.534536 3.616379 6 7 8 9 10 6 C 0.000000 7 H 2.186170 0.000000 8 H 3.437350 2.500396 0.000000 9 H 3.745981 4.206736 2.489148 0.000000 10 H 3.277856 4.827042 4.192127 2.272131 0.000000 11 H 2.137391 4.312970 5.007618 4.192093 2.489134 12 H 1.100144 2.466187 4.312969 4.827010 4.206748 13 H 3.142590 4.686750 4.204026 2.887344 1.797521 14 H 3.623256 4.052688 2.534081 1.797519 2.887313 15 C 3.846217 5.074222 4.782328 3.310102 2.405927 16 O 4.550863 5.367021 4.413445 2.686832 2.686872 17 C 4.252701 4.487522 3.388166 2.405904 3.310159 18 C 3.210313 3.384031 3.167342 2.995158 3.470348 19 C 2.889536 3.845266 4.099099 3.470299 2.995201 20 H 3.315486 2.791768 2.852899 3.528748 4.327032 21 H 2.645448 3.821043 4.686094 4.326989 3.528788 22 O 5.177879 5.065904 3.448939 2.625830 4.123027 23 O 4.513819 6.052294 5.844976 4.122959 2.625808 11 12 13 14 15 11 H 0.000000 12 H 2.500398 0.000000 13 H 2.534098 4.052668 0.000000 14 H 4.204059 4.686797 2.247049 0.000000 15 C 3.388081 4.487475 4.090910 4.674061 0.000000 16 O 4.413388 5.366988 4.371435 4.371405 1.410611 17 C 4.782288 5.074197 4.674099 4.090910 2.274752 18 C 4.099048 3.845227 4.614008 4.272108 2.304600 19 C 3.167270 3.383982 4.272106 4.614001 1.495189 20 H 4.686048 3.821001 5.195508 4.559800 3.379585 21 H 2.852826 2.791716 4.559792 5.195513 2.267939 22 O 5.844957 6.052284 5.338034 4.301367 3.405668 23 O 3.448829 5.065847 4.301340 5.337968 1.217692 16 17 18 19 20 16 O 0.000000 17 C 1.410612 0.000000 18 C 2.355705 1.495188 0.000000 19 C 2.355705 2.304599 1.352055 0.000000 20 H 3.383506 2.267938 1.090361 2.218197 0.000000 21 H 3.383505 3.379585 2.218198 1.090361 2.759883 22 O 2.241540 1.217692 2.507300 3.507012 2.929564 23 O 2.241540 3.405668 3.507012 2.507300 4.566785 21 22 23 21 H 0.000000 22 O 4.566785 0.000000 23 O 2.929564 4.446991 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): 1.1594364 0.8098766 0.6432885 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8877876132 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) = -0.813502275889E-01 A.U. after 12 cycles Convg = 0.3471D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.13D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.76D-07 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.81 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 0.000357414 -0.000061426 0.000297330 2 6 0.004160855 -0.000254147 0.002584458 3 6 0.002178156 -0.000015158 0.001458257 4 6 0.002178000 0.000015208 0.001458262 5 6 0.004161024 0.000254290 0.002584580 6 6 0.000357588 0.000061359 0.000297494 7 1 -0.000055204 0.000006089 -0.000029989 8 1 0.000614630 0.000003601 0.000387697 9 1 0.000165892 0.000030417 -0.000128307 10 1 0.000165867 -0.000030432 -0.000128330 11 1 0.000614668 -0.000003578 0.000387714 12 1 -0.000055163 -0.000006093 -0.000029957 13 1 -0.000042172 0.000006410 0.000221771 14 1 -0.000042130 -0.000006399 0.000221752 15 6 -0.001918514 0.000000469 -0.001250122 16 8 -0.000772006 -0.000000038 0.000047064 17 6 -0.001918605 -0.000000520 -0.001250196 18 6 -0.003974727 0.000032373 -0.003277149 19 6 -0.003974458 -0.000032369 -0.003276868 20 1 -0.000324045 0.000005372 -0.000270898 21 1 -0.000323977 -0.000005370 -0.000270826 22 8 -0.000776417 0.000039116 -0.000016692 23 8 -0.000776677 -0.000039173 -0.000017045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161024 RMS 0.001368803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.51000 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365985 -0.723706 -0.644254 2 6 0 1.707099 -1.406390 0.308513 3 6 0 1.092348 -0.760971 1.493820 4 6 0 1.092346 0.760999 1.493815 5 6 0 1.707049 1.406412 0.308481 6 6 0 2.365955 0.723730 -0.644274 7 1 0 2.882278 -1.232906 -1.471588 8 1 0 1.633562 -2.505478 0.280628 9 1 0 0.037365 -1.135147 1.615304 10 1 0 0.037366 1.135170 1.615339 11 1 0 1.633465 2.505496 0.280568 12 1 0 2.882216 1.232929 -1.471628 13 1 0 1.655090 1.124105 2.399688 14 1 0 1.655056 -1.124069 2.399719 15 6 0 -1.448482 1.137334 -0.285984 16 8 0 -2.026559 -0.000012 0.315715 17 6 0 -1.448483 -1.137355 -0.285994 18 6 0 -0.462741 -0.675855 -1.311337 19 6 0 -0.462745 0.675841 -1.311337 20 1 0 0.116287 -1.379685 -1.909899 21 1 0 0.116272 1.379676 -1.909904 22 8 0 -1.826626 -2.223450 0.114093 23 8 0 -1.826614 2.223427 0.114120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344601 0.000000 3 C 2.488955 1.483049 0.000000 4 C 2.897903 2.545670 1.521970 0.000000 5 C 2.424728 2.812802 2.545670 1.483049 0.000000 6 C 1.447436 2.424728 2.897906 2.488954 1.344601 7 H 1.100148 2.140071 3.495742 3.996639 3.393495 8 H 2.136951 1.101898 2.192726 3.526273 3.912679 9 H 3.270681 2.137589 1.125946 2.173272 3.309857 10 H 3.739472 3.309884 2.173271 1.125946 2.137590 11 H 3.437968 3.912679 3.526272 2.192727 1.101898 12 H 2.186199 3.393495 3.996642 3.495742 2.140071 13 H 3.631165 3.283157 2.165823 1.126558 2.110816 14 H 3.151425 2.110818 1.126558 2.165822 3.283186 15 C 4.259341 4.096541 3.636906 3.124919 3.222293 16 O 4.554088 3.989756 3.419733 3.419740 3.989726 17 C 3.853521 3.222346 3.124935 3.636932 4.096527 18 C 2.906713 2.804604 3.208496 3.514501 3.415792 19 C 3.225748 3.415820 3.514491 3.208494 2.804559 20 H 2.663327 2.729973 3.594552 4.137691 3.900522 21 H 3.329759 3.900547 4.137684 3.594549 2.729930 22 O 4.516891 3.632162 3.544418 4.396699 5.069571 23 O 5.180600 5.069565 4.396652 3.544373 3.632089 6 7 8 9 10 6 C 0.000000 7 H 2.186198 0.000000 8 H 3.437968 2.499798 0.000000 9 H 3.739445 4.199046 2.491387 0.000000 10 H 3.270697 4.819795 4.193282 2.270317 0.000000 11 H 2.136952 4.313378 5.010974 4.193249 2.491373 12 H 1.100148 2.465835 4.313377 4.819763 4.199059 13 H 3.151402 4.695558 4.202945 2.887302 1.797876 14 H 3.631202 4.062627 2.529683 1.797875 2.887271 15 C 3.853488 5.077320 4.805218 3.314636 2.413044 16 O 4.554071 5.367603 4.435660 2.690213 2.690251 17 C 4.259335 4.491130 3.419331 2.413023 3.314692 18 C 3.225729 3.394869 3.205676 3.004377 3.477837 19 C 2.906683 3.854631 4.129122 3.477789 3.004417 20 H 3.329740 2.804348 2.892740 3.534556 4.331054 21 H 2.663298 3.829947 4.711158 4.331010 3.534593 22 O 5.180610 5.066491 3.475654 2.629163 4.124141 23 O 4.516845 6.052634 5.862003 4.124075 2.629141 11 12 13 14 15 11 H 0.000000 12 H 2.499800 0.000000 13 H 2.529700 4.062607 0.000000 14 H 4.202976 4.695603 2.248173 0.000000 15 C 3.419247 4.491084 4.104287 4.686032 0.000000 16 O 4.435604 5.367571 4.377342 4.377313 1.410593 17 C 4.805180 5.077295 4.686070 4.104288 2.274689 18 C 4.129072 3.854593 4.636461 4.296265 2.304493 19 C 3.205603 3.394821 4.296262 4.636452 1.495326 20 H 4.711115 3.829908 5.216265 4.583226 3.379495 21 H 2.892665 2.804295 4.583215 5.216267 2.268105 22 O 5.861986 6.052624 5.343446 4.307532 3.405573 23 O 3.475546 5.066436 4.307505 5.343381 1.217647 16 17 18 19 20 16 O 0.000000 17 C 1.410593 0.000000 18 C 2.355756 1.495325 0.000000 19 C 2.355756 2.304493 1.351696 0.000000 20 H 3.383584 2.268104 1.090379 2.217824 0.000000 21 H 3.383584 3.379495 2.217824 1.090379 2.759360 22 O 2.241495 1.217647 2.507406 3.506838 2.929743 23 O 2.241495 3.405573 3.506838 2.507406 4.566611 21 22 23 21 H 0.000000 22 O 4.566610 0.000000 23 O 2.929743 4.446877 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): 1.1562407 0.8043516 0.6406897 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3239943486 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) = -0.822416144244E-01 A.U. after 12 cycles Convg = 0.3034D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=4.79D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419703 -0.000052261 0.000343536 2 6 0.003791832 -0.000194067 0.002335044 3 6 0.002125725 -0.000013624 0.001392274 4 6 0.002125604 0.000013667 0.001392280 5 6 0.003791975 0.000194188 0.002335147 6 6 0.000419843 0.000052203 0.000343668 7 1 -0.000042989 0.000005340 -0.000020341 8 1 0.000550333 0.000010054 0.000343622 9 1 0.000165939 0.000027239 -0.000101062 10 1 0.000165920 -0.000027250 -0.000101081 11 1 0.000550366 -0.000010035 0.000343637 12 1 -0.000042957 -0.000005345 -0.000020317 13 1 -0.000015857 0.000006531 0.000199659 14 1 -0.000015822 -0.000006523 0.000199643 15 6 -0.001777299 0.000000813 -0.001139278 16 8 -0.000778469 -0.000000033 -0.000021492 17 6 -0.001777381 -0.000000856 -0.001139343 18 6 -0.003710226 0.000024199 -0.003010873 19 6 -0.003709985 -0.000024197 -0.003010624 20 1 -0.000322935 0.000004352 -0.000268793 21 1 -0.000322873 -0.000004350 -0.000268730 22 8 -0.000795100 0.000044769 -0.000063133 23 8 -0.000795348 -0.000044814 -0.000063442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791975 RMS 0.001268688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.77532 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367767 -0.723812 -0.643020 2 6 0 1.720651 -1.407016 0.316979 3 6 0 1.100239 -0.760959 1.498890 4 6 0 1.100236 0.760986 1.498885 5 6 0 1.720602 1.407039 0.316947 6 6 0 2.367738 0.723836 -0.643040 7 1 0 2.880794 -1.232744 -1.472550 8 1 0 1.656654 -2.506840 0.295136 9 1 0 0.043731 -1.134271 1.611371 10 1 0 0.043731 1.134293 1.611405 11 1 0 1.656558 2.506860 0.295076 12 1 0 2.880734 1.232767 -1.472589 13 1 0 1.655434 1.124670 2.408968 14 1 0 1.655401 -1.124634 2.408998 15 6 0 -1.454905 1.137305 -0.290073 16 8 0 -2.028781 -0.000012 0.315632 17 6 0 -1.454906 -1.137326 -0.290082 18 6 0 -0.476225 -0.675699 -1.322291 19 6 0 -0.476228 0.675685 -1.322290 20 1 0 0.102201 -1.379437 -1.921571 21 1 0 0.102189 1.379428 -1.921573 22 8 0 -1.828902 -2.223374 0.113884 23 8 0 -1.828891 2.223351 0.113909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344294 0.000000 3 C 2.489134 1.482975 0.000000 4 C 2.898106 2.545987 1.521945 0.000000 5 C 2.425054 2.814055 2.545987 1.482975 0.000000 6 C 1.447647 2.425054 2.898108 2.489133 1.344294 7 H 1.100149 2.139793 3.496057 3.996845 3.393641 8 H 2.136588 1.101901 2.192425 3.526656 3.914462 9 H 3.263725 2.135860 1.126153 2.172752 3.308426 10 H 3.733113 3.308452 2.172751 1.126153 2.135862 11 H 3.438471 3.914462 3.526656 2.192425 1.101901 12 H 2.186211 3.393641 3.996848 3.496056 2.139794 13 H 3.638535 3.284830 2.166121 1.126394 2.111997 14 H 3.159579 2.111999 1.126393 2.166120 3.284858 15 C 4.266281 4.114151 3.651376 3.141772 3.244236 16 O 4.557690 4.004734 3.430729 3.430736 4.004705 17 C 3.861139 3.244290 3.141789 3.651403 4.114137 18 C 2.924383 2.836951 3.232888 3.536711 3.442520 19 C 3.241652 3.442546 3.536700 3.232884 2.836906 20 H 2.682784 2.762471 3.616372 4.156562 3.923600 21 H 3.345320 3.923622 4.156552 3.616366 2.762426 22 O 4.520357 3.647878 3.554823 4.405052 5.081349 23 O 5.183691 5.081343 4.405005 3.554779 3.647806 6 7 8 9 10 6 C 0.000000 7 H 2.186211 0.000000 8 H 3.438471 2.499310 0.000000 9 H 3.733086 4.191562 2.493580 0.000000 10 H 3.263741 4.812751 4.194275 2.268564 0.000000 11 H 2.136589 4.313686 5.013700 4.194243 2.493567 12 H 1.100149 2.465511 4.313686 4.812718 4.191575 13 H 3.159557 4.703731 4.201923 2.887310 1.798273 14 H 3.638571 4.071816 2.525651 1.798272 2.887280 15 C 3.861106 5.080716 4.827428 3.319857 2.421061 16 O 4.557673 5.368533 4.457245 2.694584 2.694621 17 C 4.266275 4.495067 3.449617 2.421042 3.319913 18 C 3.241635 3.406237 3.243196 3.014467 3.486115 19 C 2.924353 3.864489 4.158572 3.486067 3.014506 20 H 3.345304 2.818461 2.932772 3.541921 4.336379 21 H 2.682752 3.840015 4.736374 4.336334 3.541955 22 O 5.183701 5.067480 3.501757 2.633509 4.125925 23 O 4.520311 6.053311 5.878484 4.125860 2.633487 11 12 13 14 15 11 H 0.000000 12 H 2.499311 0.000000 13 H 2.525667 4.071797 0.000000 14 H 4.201954 4.703774 2.249303 0.000000 15 C 3.449534 4.495022 4.118154 4.698441 0.000000 16 O 4.457191 5.368502 4.384108 4.384079 1.410568 17 C 4.827392 5.080692 4.698480 4.118156 2.274631 18 C 4.158523 3.864453 4.659141 4.320635 2.304403 19 C 3.243124 3.406189 4.320632 4.659131 1.495451 20 H 4.736334 3.839980 5.238001 4.607731 3.379402 21 H 2.932695 2.818406 4.607718 5.238000 2.268250 22 O 5.878467 6.053303 5.349524 4.314528 3.405469 23 O 3.501651 5.067426 4.314501 5.349460 1.217605 16 17 18 19 20 16 O 0.000000 17 C 1.410569 0.000000 18 C 2.355796 1.495450 0.000000 19 C 2.355796 2.304402 1.351384 0.000000 20 H 3.383633 2.268249 1.090395 2.217486 0.000000 21 H 3.383633 3.379402 2.217487 1.090395 2.758866 22 O 2.241426 1.217605 2.507515 3.506688 2.929925 23 O 2.241426 3.405469 3.506689 2.507515 4.566440 21 22 23 21 H 0.000000 22 O 4.566440 0.000000 23 O 2.929925 4.446724 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): 1.1531306 0.7987529 0.6380193 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7547058547 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) = -0.830672818040E-01 A.U. after 12 cycles Convg = 0.2756D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.68D-06 Max=5.26D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483492 -0.000044203 0.000385292 2 6 0.003453489 -0.000145801 0.002108295 3 6 0.002058296 -0.000012029 0.001322641 4 6 0.002058205 0.000012067 0.001322650 5 6 0.003453615 0.000145906 0.002108384 6 6 0.000483598 0.000044153 0.000385394 7 1 -0.000030710 0.000004692 -0.000011413 8 1 0.000491488 0.000014033 0.000303656 9 1 0.000163715 0.000024264 -0.000077462 10 1 0.000163699 -0.000024272 -0.000077477 11 1 0.000491517 -0.000014017 0.000303670 12 1 -0.000030685 -0.000004696 -0.000011394 13 1 0.000005777 0.000006511 0.000179927 14 1 0.000005804 -0.000006505 0.000179914 15 6 -0.001649729 0.000000557 -0.001040631 16 8 -0.000764993 -0.000000028 -0.000060653 17 6 -0.001649802 -0.000000594 -0.001040688 18 6 -0.003474541 0.000017675 -0.002776780 19 6 -0.003474327 -0.000017675 -0.002776563 20 1 -0.000320091 0.000003569 -0.000263900 21 1 -0.000320035 -0.000003567 -0.000263847 22 8 -0.000798775 0.000046937 -0.000099374 23 8 -0.000799008 -0.000046976 -0.000099643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474541 RMS 0.001177912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.04065 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369941 -0.723899 -0.641521 2 6 0 1.733946 -1.407523 0.325222 3 6 0 1.108443 -0.760948 1.504072 4 6 0 1.108440 0.760976 1.504067 5 6 0 1.733897 1.407546 0.325190 6 6 0 2.369911 0.723922 -0.641540 7 1 0 2.879784 -1.232595 -1.473154 8 1 0 1.678864 -2.507925 0.308954 9 1 0 0.050565 -1.133428 1.608154 10 1 0 0.050565 1.133451 1.608188 11 1 0 1.678770 2.507946 0.308895 12 1 0 2.879725 1.232617 -1.473192 13 1 0 1.656662 1.125230 2.417945 14 1 0 1.656629 -1.125193 2.417974 15 6 0 -1.461340 1.137277 -0.294096 16 8 0 -2.031106 -0.000012 0.315462 17 6 0 -1.461341 -1.137298 -0.294106 18 6 0 -0.489853 -0.675562 -1.333204 19 6 0 -0.489856 0.675548 -1.333202 20 1 0 0.087196 -1.379218 -1.933928 21 1 0 0.087187 1.379209 -1.933927 22 8 0 -1.831345 -2.223285 0.113561 23 8 0 -1.831335 2.223262 0.113586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344032 0.000000 3 C 2.489241 1.482903 0.000000 4 C 2.898238 2.546237 1.521924 0.000000 5 C 2.425312 2.815069 2.546237 1.482903 0.000000 6 C 1.447821 2.425312 2.898240 2.489240 1.344032 7 H 1.100148 2.139556 3.496280 3.996978 3.393736 8 H 2.136291 1.101900 2.192171 3.526952 3.915892 9 H 3.257031 2.134201 1.126357 2.172257 3.306986 10 H 3.726988 3.307011 2.172256 1.126357 2.134203 11 H 3.438870 3.915891 3.526952 2.192172 1.101900 12 H 2.186209 3.393736 3.996980 3.496280 2.139556 13 H 3.645323 3.286381 2.166420 1.126233 2.113124 14 H 3.167075 2.113126 1.126233 2.166419 3.286409 15 C 4.273569 4.131515 3.666122 3.158918 3.265900 16 O 4.561692 4.019552 3.442177 3.442185 4.019523 17 C 3.869149 3.265953 3.158935 3.666148 4.131502 18 C 2.942649 2.869046 3.257603 3.559254 3.469103 19 C 3.258114 3.469128 3.559242 3.257598 2.869001 20 H 2.703827 2.795772 3.639374 4.176503 3.947315 21 H 3.362193 3.947334 4.176491 3.639365 2.795723 22 O 4.524280 3.663546 3.565712 4.413803 5.093002 23 O 5.187162 5.092997 4.413757 3.565669 3.663475 6 7 8 9 10 6 C 0.000000 7 H 2.186209 0.000000 8 H 3.438870 2.498917 0.000000 9 H 3.726961 4.184348 2.495700 0.000000 10 H 3.257048 4.805967 4.195114 2.266879 0.000000 11 H 2.136292 4.313905 5.015871 4.195084 2.495686 12 H 1.100148 2.465212 4.313904 4.805935 4.184362 13 H 3.167053 4.711265 4.200970 2.887359 1.798700 14 H 3.645357 4.080260 2.521985 1.798699 2.887330 15 C 3.869117 5.084469 4.848922 3.325735 2.429929 16 O 4.561676 5.369846 4.478119 2.699822 2.699858 17 C 4.273563 4.499401 3.478964 2.429911 3.325790 18 C 3.258098 3.418235 3.279874 3.025439 3.495192 19 C 2.942618 3.874928 4.187425 3.495143 3.025476 20 H 3.362179 2.834141 2.972862 3.550788 4.342975 21 H 2.703792 3.851290 4.761698 4.342928 3.550819 22 O 5.187173 5.068912 3.527147 2.638784 4.128337 23 O 4.524235 6.054364 5.894387 4.128274 2.638762 11 12 13 14 15 11 H 0.000000 12 H 2.498918 0.000000 13 H 2.522000 4.080241 0.000000 14 H 4.201000 4.711307 2.250423 0.000000 15 C 3.478882 4.499356 4.132462 4.711245 0.000000 16 O 4.478066 5.369815 4.391610 4.391581 1.410539 17 C 4.848887 5.084447 4.711283 4.132465 2.274574 18 C 4.187378 3.874894 4.682040 4.345215 2.304326 19 C 3.279802 3.418186 4.345211 4.682029 1.495565 20 H 4.761660 3.851257 5.260635 4.633217 3.379314 21 H 2.972782 2.834084 4.633201 5.260630 2.268372 22 O 5.894370 6.054356 5.356204 4.322278 3.405358 23 O 3.527042 5.068858 4.322252 5.356141 1.217565 16 17 18 19 20 16 O 0.000000 17 C 1.410540 0.000000 18 C 2.355828 1.495565 0.000000 19 C 2.355828 2.304325 1.351110 0.000000 20 H 3.383662 2.268372 1.090407 2.217189 0.000000 21 H 3.383662 3.379314 2.217189 1.090407 2.758427 22 O 2.241341 1.217565 2.507624 3.506558 2.930096 23 O 2.241341 3.405358 3.506558 2.507624 4.566283 21 22 23 21 H 0.000000 22 O 4.566283 0.000000 23 O 2.930096 4.446547 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): 1.1501054 0.7930944 0.6352818 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1808209257 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) = -0.838332962912E-01 A.U. after 12 cycles Convg = 0.2620D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.82D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.03D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548005 -0.000036954 0.000422511 2 6 0.003142370 -0.000107560 0.001901907 3 6 0.001977884 -0.000010440 0.001249646 4 6 0.001977820 0.000010475 0.001249657 5 6 0.003142480 0.000107650 0.001901984 6 6 0.000548086 0.000036913 0.000422591 7 1 -0.000018290 0.000004112 -0.000003117 8 1 0.000437656 0.000016051 0.000267507 9 1 0.000159607 0.000021460 -0.000057184 10 1 0.000159595 -0.000021465 -0.000057195 11 1 0.000437680 -0.000016037 0.000267519 12 1 -0.000018271 -0.000004116 -0.000003102 13 1 0.000023224 0.000006348 0.000162170 14 1 0.000023244 -0.000006344 0.000162159 15 6 -0.001533572 -0.000000034 -0.000952181 16 8 -0.000734408 -0.000000025 -0.000076597 17 6 -0.001533636 0.000000003 -0.000952229 18 6 -0.003263721 0.000012422 -0.002569900 19 6 -0.003263533 -0.000012425 -0.002569713 20 1 -0.000315846 0.000003071 -0.000256874 21 1 -0.000315795 -0.000003069 -0.000256828 22 8 -0.000790183 0.000046695 -0.000126248 23 8 -0.000790396 -0.000046729 -0.000126481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263721 RMS 0.001095082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.30598 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372550 -0.723969 -0.639741 2 6 0 1.746960 -1.407926 0.333225 3 6 0 1.116898 -0.760940 1.509332 4 6 0 1.116895 0.760967 1.509327 5 6 0 1.746912 1.407950 0.333194 6 6 0 2.372521 0.723993 -0.639760 7 1 0 2.879333 -1.232458 -1.473366 8 1 0 1.700134 -2.508768 0.322056 9 1 0 0.057795 -1.132626 1.605630 10 1 0 0.057794 1.132648 1.605664 11 1 0 1.700041 2.508789 0.321998 12 1 0 2.879275 1.232480 -1.473404 13 1 0 1.658708 1.125777 2.426609 14 1 0 1.658677 -1.125740 2.426637 15 6 0 -1.467788 1.137249 -0.298056 16 8 0 -2.033485 -0.000012 0.315258 17 6 0 -1.467789 -1.137269 -0.298066 18 6 0 -0.503651 -0.675441 -1.344098 19 6 0 -0.503653 0.675428 -1.344095 20 1 0 0.071314 -1.379036 -1.946905 21 1 0 0.071307 1.379027 -1.946902 22 8 0 -1.833928 -2.223190 0.113139 23 8 0 -1.833918 2.223166 0.113163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343809 0.000000 3 C 2.489286 1.482834 0.000000 4 C 2.898310 2.546428 1.521907 0.000000 5 C 2.425511 2.815876 2.546429 1.482834 0.000000 6 C 1.447962 2.425512 2.898312 2.489285 1.343810 7 H 1.100145 2.139353 3.496426 3.997048 3.393787 8 H 2.136049 1.101894 2.191961 3.527173 3.917013 9 H 3.250659 2.132624 1.126554 2.171788 3.305561 10 H 3.721152 3.305586 2.171786 1.126554 2.132625 11 H 3.439177 3.917013 3.527173 2.191961 1.101894 12 H 2.186197 3.393787 3.997050 3.496425 2.139353 13 H 3.651525 3.287810 2.166715 1.126079 2.114187 14 H 3.173911 2.114189 1.126079 2.166714 3.287837 15 C 4.281247 4.148618 3.681083 3.176288 3.287255 16 O 4.566102 4.034143 3.453945 3.453952 4.034114 17 C 3.877598 3.287309 3.176306 3.681109 4.148606 18 C 2.961589 2.900896 3.282614 3.582105 3.495549 19 C 3.275206 3.495572 3.582092 3.282607 2.900850 20 H 2.726441 2.829774 3.663450 4.197428 3.971621 21 H 3.380383 3.971637 4.197413 3.663438 2.829722 22 O 4.528681 3.679110 3.576996 4.422882 5.104509 23 O 5.191036 5.104503 4.422837 3.576954 3.679040 6 7 8 9 10 6 C 0.000000 7 H 2.186197 0.000000 8 H 3.439177 2.498604 0.000000 9 H 3.721125 4.177471 2.497721 0.000000 10 H 3.250676 4.799504 4.195812 2.265273 0.000000 11 H 2.136049 4.314046 5.017558 4.195782 2.497707 12 H 1.100145 2.464938 4.314045 4.799471 4.177485 13 H 3.173890 4.718157 4.200092 2.887440 1.799146 14 H 3.651558 4.087960 2.518679 1.799145 2.887411 15 C 3.877565 5.088646 4.869672 3.332229 2.439583 16 O 4.566085 5.371581 4.498201 2.705795 2.705830 17 C 4.281242 4.504205 3.507321 2.439567 3.332283 18 C 3.275191 3.430970 3.315694 3.037291 3.505068 19 C 2.961558 3.886043 4.215666 3.505019 3.037326 20 H 3.380372 2.851437 3.012895 3.561097 4.350803 21 H 2.726404 3.863819 4.787087 4.350755 3.561125 22 O 5.191046 5.070836 3.551731 2.644896 4.131330 23 O 4.528636 6.055836 5.909684 4.131268 2.644874 11 12 13 14 15 11 H 0.000000 12 H 2.498605 0.000000 13 H 2.518694 4.087942 0.000000 14 H 4.200122 4.718197 2.251517 0.000000 15 C 3.507239 4.504160 4.147156 4.724389 0.000000 16 O 4.498149 5.371550 4.399716 4.399687 1.410507 17 C 4.869638 5.088624 4.724428 4.147159 2.274518 18 C 4.215621 3.886009 4.705148 4.369997 2.304259 19 C 3.315621 3.430922 4.369992 4.705135 1.495671 20 H 4.787051 3.863788 5.284083 4.659588 3.379235 21 H 3.012813 2.851378 4.659569 5.284075 2.268472 22 O 5.909668 6.055827 5.363416 4.330699 3.405244 23 O 3.551628 5.070783 4.330674 5.363353 1.217526 16 17 18 19 20 16 O 0.000000 17 C 1.410507 0.000000 18 C 2.355856 1.495671 0.000000 19 C 2.355856 2.304259 1.350869 0.000000 20 H 3.383677 2.268472 1.090416 2.216932 0.000000 21 H 3.383677 3.379235 2.216933 1.090416 2.758063 22 O 2.241248 1.217526 2.507728 3.506443 2.930243 23 O 2.241248 3.405244 3.506444 2.507728 4.566142 21 22 23 21 H 0.000000 22 O 4.566142 0.000000 23 O 2.930243 4.446356 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): 1.1471641 0.7873901 0.6324818 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6032775362 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) = -0.845449260866E-01 A.U. after 12 cycles Convg = 0.2393D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612289 -0.000030348 0.000455165 2 6 0.002856111 -0.000077796 0.001714156 3 6 0.001886760 -0.000008915 0.001173909 4 6 0.001886719 0.000008948 0.001173923 5 6 0.002856209 0.000077873 0.001714222 6 6 0.000612349 0.000030316 0.000455227 7 1 -0.000005778 0.000003582 0.000004570 8 1 0.000388504 0.000016549 0.000234926 9 1 0.000153977 0.000018821 -0.000039968 10 1 0.000153968 -0.000018823 -0.000039977 11 1 0.000388524 -0.000016537 0.000234936 12 1 -0.000005764 -0.000003585 0.000004581 13 1 0.000036924 0.000006054 0.000146095 14 1 0.000036938 -0.000006052 0.000146085 15 6 -0.001427129 -0.000000787 -0.000872391 16 8 -0.000689790 -0.000000021 -0.000074728 17 6 -0.001427185 0.000000757 -0.000872432 18 6 -0.003074550 0.000008152 -0.002386197 19 6 -0.003074385 -0.000008158 -0.002386039 20 1 -0.000310505 0.000002870 -0.000248292 21 1 -0.000310461 -0.000002867 -0.000248254 22 8 -0.000771767 0.000044901 -0.000144659 23 8 -0.000771959 -0.000044932 -0.000144858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074550 RMS 0.001019226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.57131 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375643 -0.724026 -0.637667 2 6 0 1.759671 -1.408240 0.340976 3 6 0 1.125539 -0.760933 1.514633 4 6 0 1.125536 0.760961 1.514628 5 6 0 1.759623 1.408264 0.340945 6 6 0 2.375614 0.724049 -0.637686 7 1 0 2.879530 -1.232331 -1.473152 8 1 0 1.720415 -2.509406 0.334422 9 1 0 0.065345 -1.131868 1.603768 10 1 0 0.065343 1.131890 1.603801 11 1 0 1.720322 2.509428 0.334364 12 1 0 2.879472 1.232353 -1.473189 13 1 0 1.661501 1.126303 2.434949 14 1 0 1.661471 -1.126266 2.434977 15 6 0 -1.474246 1.137220 -0.301952 16 8 0 -2.035866 -0.000012 0.315072 17 6 0 -1.474248 -1.137240 -0.301962 18 6 0 -0.517641 -0.675335 -1.354992 19 6 0 -0.517642 0.675321 -1.354989 20 1 0 0.054590 -1.378896 -1.960445 21 1 0 0.054585 1.378887 -1.960439 22 8 0 -1.836624 -2.223092 0.112633 23 8 0 -1.836615 2.223068 0.112657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343620 0.000000 3 C 2.489280 1.482767 0.000000 4 C 2.898332 2.546570 1.521893 0.000000 5 C 2.425660 2.816504 2.546570 1.482767 0.000000 6 C 1.448076 2.425660 2.898333 2.489280 1.343620 7 H 1.100141 2.139180 3.496506 3.997066 3.393801 8 H 2.135852 1.101885 2.191787 3.527331 3.917871 9 H 3.244664 2.131141 1.126743 2.171347 3.304174 10 H 3.715654 3.304199 2.171346 1.126742 2.131143 11 H 3.439406 3.917871 3.527331 2.191788 1.101885 12 H 2.186175 3.393801 3.997068 3.496506 2.139180 13 H 3.657142 3.289113 2.167002 1.125933 2.115179 14 H 3.180091 2.115181 1.125933 2.167001 3.289140 15 C 4.289357 4.165446 3.696193 3.193806 3.308276 16 O 4.570921 4.048441 3.465895 3.465902 4.048413 17 C 3.886528 3.308329 3.193824 3.696220 4.165434 18 C 2.981277 2.932509 3.307887 3.605231 3.521863 19 C 3.292995 3.521886 3.605218 3.307879 2.932462 20 H 2.750615 2.864385 3.688492 4.219247 3.996473 21 H 3.399894 3.996487 4.219229 3.688477 2.864331 22 O 4.533579 3.694518 3.588582 4.432217 5.115844 23 O 5.195331 5.115838 4.432173 3.588540 3.694448 6 7 8 9 10 6 C 0.000000 7 H 2.186175 0.000000 8 H 3.439406 2.498358 0.000000 9 H 3.715627 4.170991 2.499621 0.000000 10 H 3.244680 4.793415 4.196382 2.263758 0.000000 11 H 2.135852 4.314121 5.018834 4.196352 2.499607 12 H 1.100141 2.464685 4.314120 4.793382 4.171005 13 H 3.180071 4.724405 4.199293 2.887544 1.799599 14 H 3.657175 4.094922 2.515726 1.799599 2.887515 15 C 3.886495 5.093314 4.889653 3.339291 2.449950 16 O 4.570904 5.373776 4.517419 2.712365 2.712399 17 C 4.289353 4.509557 3.534641 2.449935 3.339345 18 C 3.292981 3.444557 3.350646 3.050009 3.515734 19 C 2.981246 3.897932 4.243288 3.515686 3.050043 20 H 3.399886 2.870404 3.052775 3.572779 4.359817 21 H 2.750575 3.877657 4.812504 4.359768 3.572804 22 O 5.195341 5.073305 3.575428 2.651743 4.134847 23 O 4.533535 6.057772 5.924352 4.134786 2.651721 11 12 13 14 15 11 H 0.000000 12 H 2.498358 0.000000 13 H 2.515741 4.094904 0.000000 14 H 4.199323 4.724444 2.252569 0.000000 15 C 3.534561 4.509513 4.162170 4.737812 0.000000 16 O 4.517368 5.373746 4.408287 4.408258 1.410472 17 C 4.889619 5.093292 4.737851 4.162173 2.274460 18 C 4.243243 3.897899 4.728447 4.394966 2.304201 19 C 3.350573 3.444508 4.394960 4.728434 1.495770 20 H 4.812471 3.877628 5.308264 4.686749 3.379168 21 H 3.052691 2.870344 4.686728 5.308254 2.268547 22 O 5.924337 6.057763 5.371078 4.339697 3.405127 23 O 3.575326 5.073253 4.339672 5.371016 1.217489 16 17 18 19 20 16 O 0.000000 17 C 1.410473 0.000000 18 C 2.355882 1.495770 0.000000 19 C 2.355882 2.304201 1.350656 0.000000 20 H 3.383681 2.268547 1.090421 2.216717 0.000000 21 H 3.383681 3.379168 2.216717 1.090421 2.757783 22 O 2.241152 1.217489 2.507826 3.506341 2.930359 23 O 2.241152 3.405128 3.506341 2.507827 4.566021 21 22 23 21 H 0.000000 22 O 4.566021 0.000000 23 O 2.930359 4.446160 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): 1.1443064 0.7816537 0.6296245 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0230804866 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) = -0.852068870583E-01 A.U. after 12 cycles Convg = 0.2182D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675198 -0.000024315 0.000483253 2 6 0.002593212 -0.000055115 0.001543764 3 6 0.001787324 -0.000007498 0.001096310 4 6 0.001787301 0.000007529 0.001096327 5 6 0.002593298 0.000055182 0.001543821 6 6 0.000675243 0.000024291 0.000483301 7 1 0.000006701 0.000003091 0.000011648 8 1 0.000343795 0.000015919 0.000205712 9 1 0.000147164 0.000016354 -0.000025602 10 1 0.000147158 -0.000016355 -0.000025607 11 1 0.000343813 -0.000015910 0.000205721 12 1 0.000006711 -0.000003094 0.000011656 13 1 0.000047272 0.000005648 0.000131495 14 1 0.000047282 -0.000005647 0.000131486 15 6 -0.001329144 -0.000001586 -0.000800110 16 8 -0.000634234 -0.000000020 -0.000059722 17 6 -0.001329192 0.000001559 -0.000800142 18 6 -0.002904444 0.000004655 -0.002222429 19 6 -0.002904303 -0.000004663 -0.002222296 20 1 -0.000304359 0.000002956 -0.000238652 21 1 -0.000304321 -0.000002953 -0.000238622 22 8 -0.000745656 0.000042212 -0.000155571 23 8 -0.000745823 -0.000042240 -0.000155742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904444 RMS 0.000949703 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= -0.0000001460 Current lowest Hessian eigenvalue = 0.0000003246 Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.83664 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379260 -0.724071 -0.635291 2 6 0 1.772059 -1.408479 0.348463 3 6 0 1.134297 -0.760927 1.519935 4 6 0 1.134294 0.760955 1.519931 5 6 0 1.772011 1.408503 0.348432 6 6 0 2.379231 0.724094 -0.635309 7 1 0 2.880462 -1.232215 -1.472479 8 1 0 1.739667 -2.509873 0.346040 9 1 0 0.073139 -1.131160 1.602521 10 1 0 0.073137 1.131182 1.602554 11 1 0 1.739576 2.509896 0.345982 12 1 0 2.880404 1.232237 -1.472516 13 1 0 1.664955 1.126801 2.442955 14 1 0 1.664925 -1.126764 2.442982 15 6 0 -1.480710 1.137190 -0.305784 16 8 0 -2.038198 -0.000013 0.314950 17 6 0 -1.480713 -1.137211 -0.305794 18 6 0 -0.531844 -0.675240 -1.365904 19 6 0 -0.531844 0.675227 -1.365900 20 1 0 0.037057 -1.378799 -1.974491 21 1 0 0.037055 1.378790 -1.974484 22 8 0 -1.839406 -2.222996 0.112061 23 8 0 -1.839398 2.222972 0.112084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343458 0.000000 3 C 2.489235 1.482704 0.000000 4 C 2.898314 2.546670 1.521883 0.000000 5 C 2.425764 2.816982 2.546670 1.482704 0.000000 6 C 1.448164 2.425764 2.898315 2.489234 1.343458 7 H 1.100136 2.139032 3.496534 3.997042 3.393785 8 H 2.135692 1.101873 2.191646 3.527437 3.918510 9 H 3.239092 2.129765 1.126920 2.170938 3.302846 10 H 3.710541 3.302871 2.170937 1.126920 2.129766 11 H 3.439568 3.918510 3.527437 2.191646 1.101873 12 H 2.186145 3.393785 3.997044 3.496533 2.139032 13 H 3.662178 3.290290 2.167275 1.125797 2.116091 14 H 3.185624 2.116094 1.125796 2.167274 3.290317 15 C 4.297934 4.181982 3.711383 3.211391 3.328935 16 O 4.576150 4.062383 3.477888 3.477895 4.062355 17 C 3.895977 3.328988 3.211410 3.711410 4.181971 18 C 3.001784 2.963893 3.333382 3.628597 3.548054 19 C 3.311548 3.548075 3.628582 3.333374 2.963845 20 H 2.776336 2.899522 3.714394 4.241870 4.021827 21 H 3.420729 4.021840 4.241851 3.714376 2.899465 22 O 4.538993 3.709717 3.600370 4.441729 5.126987 23 O 5.200067 5.126981 4.441685 3.600329 3.709649 6 7 8 9 10 6 C 0.000000 7 H 2.186145 0.000000 8 H 3.439568 2.498166 0.000000 9 H 3.710514 4.164961 2.501382 0.000000 10 H 3.239109 4.787750 4.196836 2.262342 0.000000 11 H 2.135692 4.314141 5.019768 4.196807 2.501368 12 H 1.100136 2.464452 4.314141 4.787717 4.164976 13 H 3.185604 4.730014 4.198574 2.887662 1.800050 14 H 3.662210 4.101157 2.513114 1.800049 2.887634 15 C 3.895944 5.098537 4.908846 3.346862 2.460941 16 O 4.576134 5.376471 4.535706 2.719389 2.719423 17 C 4.297930 4.515531 3.560889 2.460926 3.346916 18 C 3.311535 3.459105 3.384729 3.063562 3.527167 19 C 3.001751 3.910694 4.270288 3.527118 3.063595 20 H 3.420723 2.891099 3.092422 3.585756 4.369962 21 H 2.776294 3.892855 4.837915 4.369911 3.585780 22 O 5.200077 5.076373 3.598168 2.659212 4.138828 23 O 4.538949 6.060217 5.938372 4.138768 2.659191 11 12 13 14 15 11 H 0.000000 12 H 2.498167 0.000000 13 H 2.513128 4.101140 0.000000 14 H 4.198604 4.730053 2.253564 0.000000 15 C 3.560809 4.515487 4.177426 4.751444 0.000000 16 O 4.535656 5.376441 4.417177 4.417149 1.410437 17 C 4.908814 5.098516 4.751483 4.177429 2.274401 18 C 4.270245 3.910662 4.751914 4.420100 2.304150 19 C 3.384656 3.459056 4.420093 4.751899 1.495862 20 H 4.837883 3.892828 5.333096 4.714610 3.379113 21 H 3.092336 2.891036 4.714587 5.333083 2.268599 22 O 5.938358 6.060208 5.379103 4.349167 3.405012 23 O 3.598067 5.076322 4.349143 5.379042 1.217453 16 17 18 19 20 16 O 0.000000 17 C 1.410437 0.000000 18 C 2.355908 1.495861 0.000000 19 C 2.355908 2.304150 1.350467 0.000000 20 H 3.383678 2.268599 1.090423 2.216542 0.000000 21 H 3.383678 3.379113 2.216542 1.090423 2.757590 22 O 2.241057 1.217453 2.507916 3.506249 2.930441 23 O 2.241057 3.405012 3.506249 2.507917 4.565921 21 22 23 21 H 0.000000 22 O 4.565921 0.000000 23 O 2.930441 4.445968 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): 1.1415321 0.7758996 0.6267160 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4413310179 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) = -0.858235225910E-01 A.U. after 12 cycles Convg = 0.2138D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.98D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735486 -0.000018837 0.000506831 2 6 0.002352755 -0.000038249 0.001389758 3 6 0.001682002 -0.000006216 0.001017889 4 6 0.001681994 0.000006245 0.001017909 5 6 0.002352832 0.000038308 0.001389808 6 6 0.000735518 0.000018821 0.000506867 7 1 0.000018961 0.000002635 0.000018101 8 1 0.000303371 0.000014510 0.000179690 9 1 0.000139480 0.000014074 -0.000013897 10 1 0.000139476 -0.000014073 -0.000013900 11 1 0.000303386 -0.000014501 0.000179697 12 1 0.000018968 -0.000002637 0.000018107 13 1 0.000054628 0.000005156 0.000118226 14 1 0.000054634 -0.000005155 0.000118219 15 6 -0.001238747 -0.000002393 -0.000734483 16 8 -0.000570670 -0.000000018 -0.000035607 17 6 -0.001238788 0.000002367 -0.000734509 18 6 -0.002751329 0.000001744 -0.002075982 19 6 -0.002751210 -0.000001754 -0.002075872 20 1 -0.000297657 0.000003301 -0.000228375 21 1 -0.000297624 -0.000003299 -0.000228352 22 8 -0.000713662 0.000039109 -0.000159989 23 8 -0.000713806 -0.000039136 -0.000160135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751329 RMS 0.000886091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.10197 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383437 -0.724104 -0.632605 2 6 0 1.784107 -1.408657 0.355677 3 6 0 1.143103 -0.760923 1.525201 4 6 0 1.143100 0.760951 1.525196 5 6 0 1.784060 1.408681 0.355646 6 6 0 2.383408 0.724128 -0.632623 7 1 0 2.882209 -1.232108 -1.471321 8 1 0 1.757866 -2.510202 0.356911 9 1 0 0.081097 -1.130506 1.601835 10 1 0 0.081095 1.130528 1.601868 11 1 0 1.757776 2.510225 0.356853 12 1 0 2.882152 1.232129 -1.471357 13 1 0 1.668976 1.127263 2.450619 14 1 0 1.668946 -1.127226 2.450645 15 6 0 -1.487175 1.137159 -0.309548 16 8 0 -2.040430 -0.000013 0.314934 17 6 0 -1.487178 -1.137180 -0.309558 18 6 0 -0.546278 -0.675156 -1.376846 19 6 0 -0.546278 0.675143 -1.376841 20 1 0 0.018750 -1.378745 -1.988994 21 1 0 0.018749 1.378735 -1.988986 22 8 0 -1.842248 -2.222903 0.111441 23 8 0 -1.842240 2.222880 0.111464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343320 0.000000 3 C 2.489158 1.482643 0.000000 4 C 2.898264 2.546736 1.521874 0.000000 5 C 2.425833 2.817337 2.546736 1.482643 0.000000 6 C 1.448232 2.425833 2.898264 2.489158 1.343320 7 H 1.100130 2.138906 3.496519 3.996986 3.393745 8 H 2.135561 1.101858 2.191532 3.527502 3.918970 9 H 3.233984 2.128502 1.127085 2.170560 3.301596 10 H 3.705848 3.301621 2.170559 1.127085 2.128504 11 H 3.439675 3.918970 3.527502 2.191532 1.101858 12 H 2.186109 3.393745 3.996987 3.496519 2.138906 13 H 3.666645 3.291341 2.167530 1.125672 2.116920 14 H 3.190523 2.116922 1.125672 2.167529 3.291367 15 C 4.307007 4.198213 3.726578 3.228957 3.349207 16 O 4.581784 4.075908 3.489787 3.489794 4.075880 17 C 3.905976 3.349260 3.228976 3.726605 4.198202 18 C 3.023164 2.995055 3.359053 3.652157 3.574127 19 C 3.330918 3.574148 3.652142 3.359044 2.995007 20 H 2.803585 2.935108 3.741048 4.265207 4.047641 21 H 3.442884 4.047652 4.265186 3.741029 2.935050 22 O 4.544933 3.724661 3.612260 4.451336 5.137913 23 O 5.205257 5.137907 4.451292 3.612219 3.724593 6 7 8 9 10 6 C 0.000000 7 H 2.186109 0.000000 8 H 3.439675 2.498019 0.000000 9 H 3.705821 4.159428 2.502989 0.000000 10 H 3.234001 4.782549 4.197189 2.261034 0.000000 11 H 2.135562 4.314119 5.020427 4.197160 2.502975 12 H 1.100130 2.464237 4.314119 4.782516 4.159442 13 H 3.190504 4.734995 4.197936 2.887787 1.800488 14 H 3.666676 4.106681 2.510827 1.800487 2.887759 15 C 3.905943 5.104377 4.927241 3.354872 2.472453 16 O 4.581767 5.379697 4.553007 2.726720 2.726754 17 C 4.307003 4.522194 3.586039 2.472439 3.354926 18 C 3.330905 3.474715 3.417950 3.077902 3.539325 19 C 3.023131 3.924418 4.296673 3.539276 3.077934 20 H 3.442880 2.913569 3.131771 3.599939 4.381167 21 H 2.803541 3.909460 4.863290 4.381115 3.599961 22 O 5.205266 5.080089 3.619892 2.667182 4.143202 23 O 4.544890 6.063214 5.951728 4.143142 2.667162 11 12 13 14 15 11 H 0.000000 12 H 2.498020 0.000000 13 H 2.510841 4.106664 0.000000 14 H 4.197965 4.735032 2.254489 0.000000 15 C 3.585960 4.522150 4.192840 4.765208 0.000000 16 O 4.552957 5.379668 4.426239 4.426211 1.410400 17 C 4.927210 5.104356 4.765248 4.192844 2.274340 18 C 4.296630 3.924386 4.775515 4.445365 2.304105 19 C 3.417878 3.474666 4.445358 4.775500 1.495948 20 H 4.863260 3.909435 5.358496 4.743080 3.379072 21 H 3.131684 2.913504 4.743055 5.358481 2.268629 22 O 5.951714 6.063205 5.387398 4.358998 3.404898 23 O 3.619793 5.080038 4.358975 5.387338 1.217419 16 17 18 19 20 16 O 0.000000 17 C 1.410401 0.000000 18 C 2.355935 1.495948 0.000000 19 C 2.355935 2.304105 1.350299 0.000000 20 H 3.383669 2.268629 1.090422 2.216403 0.000000 21 H 3.383669 3.379072 2.216403 1.090422 2.757480 22 O 2.240966 1.217419 2.507998 3.506165 2.930486 23 O 2.240966 3.404898 3.506165 2.507999 4.565841 21 22 23 21 H 0.000000 22 O 4.565841 0.000000 23 O 2.930486 4.445783 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): 1.1388414 0.7701423 0.6237631 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8592499557 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) = -0.863989159675E-01 A.U. after 11 cycles Convg = 0.9303D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791873 -0.000013945 0.000526045 2 6 0.002134139 -0.000026048 0.001251297 3 6 0.001573153 -0.000005090 0.000939746 4 6 0.001573158 0.000005118 0.000939767 5 6 0.002134205 0.000026099 0.001251339 6 6 0.000791896 0.000013936 0.000526071 7 1 0.000030787 0.000002213 0.000023919 8 1 0.000267110 0.000012633 0.000156695 9 1 0.000131213 0.000011997 -0.000004672 10 1 0.000131211 -0.000011995 -0.000004672 11 1 0.000267120 -0.000012626 0.000156701 12 1 0.000030791 -0.000002214 0.000023924 13 1 0.000059331 0.000004605 0.000106187 14 1 0.000059333 -0.000004605 0.000106180 15 6 -0.001155288 -0.000003165 -0.000674896 16 8 -0.000501837 -0.000000019 -0.000005777 17 6 -0.001155318 0.000003143 -0.000674909 18 6 -0.002613487 -0.000000703 -0.001944721 19 6 -0.002613393 0.000000689 -0.001944639 20 1 -0.000290625 0.000003871 -0.000217796 21 1 -0.000290600 -0.000003869 -0.000217778 22 8 -0.000677327 0.000035938 -0.000158946 23 8 -0.000677445 -0.000035965 -0.000159065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613487 RMS 0.000828099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.36730 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388201 -0.724129 -0.629609 2 6 0 1.795804 -1.408785 0.362612 3 6 0 1.151886 -0.760919 1.530389 4 6 0 1.151882 0.760948 1.530384 5 6 0 1.795757 1.408809 0.362582 6 6 0 2.388173 0.724152 -0.629628 7 1 0 2.884838 -1.232009 -1.469657 8 1 0 1.775005 -2.510422 0.367044 9 1 0 0.089139 -1.129909 1.601637 10 1 0 0.089137 1.129932 1.601670 11 1 0 1.774915 2.510446 0.366986 12 1 0 2.884781 1.232031 -1.469693 13 1 0 1.673456 1.127685 2.457934 14 1 0 1.673426 -1.127648 2.457960 15 6 0 -1.493632 1.137128 -0.313242 16 8 0 -2.042517 -0.000013 0.315060 17 6 0 -1.493634 -1.137150 -0.313253 18 6 0 -0.560957 -0.675081 -1.387826 19 6 0 -0.560956 0.675067 -1.387821 20 1 0 -0.000296 -1.378729 -2.003904 21 1 0 -0.000295 1.378719 -2.003894 22 8 0 -1.845122 -2.222817 0.110793 23 8 0 -1.845115 2.222793 0.110815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343202 0.000000 3 C 2.489060 1.482586 0.000000 4 C 2.898191 2.546775 1.521867 0.000000 5 C 2.425873 2.817594 2.546775 1.482586 0.000000 6 C 1.448281 2.425873 2.898191 2.489060 1.343202 7 H 1.100123 2.138798 3.496473 3.996907 3.393688 8 H 2.135455 1.101843 2.191440 3.527535 3.919289 9 H 3.229366 2.127360 1.127236 2.170216 3.300439 10 H 3.701601 3.300463 2.170215 1.127235 2.127361 11 H 3.439738 3.919289 3.527535 2.191440 1.101843 12 H 2.186068 3.393689 3.996907 3.496473 2.138798 13 H 3.670558 3.292266 2.167764 1.125559 2.117661 14 H 3.194811 2.117663 1.125559 2.167764 3.292292 15 C 4.316595 4.214124 3.741701 3.246416 3.369069 16 O 4.587811 4.088961 3.501458 3.501465 4.088934 17 C 3.916544 3.369122 3.246435 3.741728 4.214114 18 C 3.045461 3.026000 3.384845 3.675860 3.600088 19 C 3.351144 3.600108 3.675845 3.384836 3.025953 20 H 2.832332 2.971074 3.768347 4.289164 4.073872 21 H 3.466345 4.073881 4.289141 3.768326 2.971014 22 O 4.551405 3.739305 3.624148 4.460956 5.148602 23 O 5.210906 5.148596 4.460912 3.624108 3.739238 6 7 8 9 10 6 C 0.000000 7 H 2.186068 0.000000 8 H 3.439738 2.497907 0.000000 9 H 3.701573 4.154420 2.504432 0.000000 10 H 3.229383 4.777841 4.197455 2.259841 0.000000 11 H 2.135456 4.314066 5.020868 4.197426 2.504419 12 H 1.100123 2.464040 4.314065 4.777808 4.154435 13 H 3.194792 4.739364 4.197375 2.887912 1.800905 14 H 3.670589 4.111519 2.508847 1.800905 2.887884 15 C 3.916511 5.110881 4.944835 3.363241 2.484371 16 O 4.587795 5.383480 4.569281 2.734210 2.734243 17 C 4.316592 4.529602 3.610080 2.484357 3.363295 18 C 3.351132 3.491471 3.450328 3.092958 3.552152 19 C 3.045428 3.939180 4.322454 3.552102 3.092989 20 H 3.466342 2.937847 3.170775 3.615224 4.393352 21 H 2.832286 3.927507 4.888605 4.393299 3.615244 22 O 5.210915 5.084491 3.640563 2.675524 4.147890 23 O 4.551362 6.066795 5.964414 4.147831 2.675504 11 12 13 14 15 11 H 0.000000 12 H 2.497907 0.000000 13 H 2.508861 4.111502 0.000000 14 H 4.197404 4.739402 2.255333 0.000000 15 C 3.610001 4.529557 4.208319 4.779020 0.000000 16 O 4.569232 5.383451 4.435320 4.435292 1.410365 17 C 4.944804 5.110860 4.779059 4.208323 2.274278 18 C 4.322412 3.939148 4.799212 4.470722 2.304065 19 C 3.450255 3.491421 4.470715 4.799196 1.496029 20 H 4.888576 3.927482 5.384380 4.772066 3.379042 21 H 3.170686 2.937781 4.772041 5.384363 2.268639 22 O 5.964401 6.066786 5.395862 4.369069 3.404788 23 O 3.640464 5.084440 4.369046 5.395801 1.217387 16 17 18 19 20 16 O 0.000000 17 C 1.410365 0.000000 18 C 2.355962 1.496029 0.000000 19 C 2.355962 2.304065 1.350148 0.000000 20 H 3.383655 2.268639 1.090419 2.216298 0.000000 21 H 3.383655 3.379042 2.216298 1.090419 2.757448 22 O 2.240881 1.217387 2.508072 3.506088 2.930497 23 O 2.240881 3.404788 3.506088 2.508072 4.565780 21 22 23 21 H 0.000000 22 O 4.565780 0.000000 23 O 2.930497 4.445609 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): 1.1362348 0.7643970 0.6207737 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2781803949 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) = -0.869369416283E-01 A.U. after 11 cycles Convg = 0.8946D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843157 -0.000009683 0.000541119 2 6 0.001936831 -0.000017472 0.001127563 3 6 0.001463017 -0.000004135 0.000862967 4 6 0.001463030 0.000004162 0.000862990 5 6 0.001936887 0.000017518 0.001127596 6 6 0.000843178 0.000009680 0.000541142 7 1 0.000041940 0.000001826 0.000029094 8 1 0.000234875 0.000010558 0.000136550 9 1 0.000122621 0.000010136 0.000002259 10 1 0.000122620 -0.000010133 0.000002260 11 1 0.000234886 -0.000010551 0.000136555 12 1 0.000041943 -0.000001827 0.000029097 13 1 0.000061706 0.000004022 0.000095303 14 1 0.000061705 -0.000004023 0.000095298 15 6 -0.001078248 -0.000003895 -0.000620833 16 8 -0.000430208 -0.000000016 0.000026913 17 6 -0.001078273 0.000003871 -0.000620843 18 6 -0.002489432 -0.000002781 -0.001826850 19 6 -0.002489356 0.000002767 -0.001826785 20 1 -0.000283450 0.000004620 -0.000207170 21 1 -0.000283428 -0.000004618 -0.000207157 22 8 -0.000637952 0.000032934 -0.000153484 23 8 -0.000638051 -0.000032960 -0.000153584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489432 RMS 0.000775478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.63262 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393567 -0.724146 -0.626308 2 6 0 1.807144 -1.408874 0.369270 3 6 0 1.160577 -0.760917 1.535461 4 6 0 1.160573 0.760945 1.535457 5 6 0 1.807097 1.408899 0.369240 6 6 0 2.393539 0.724169 -0.626326 7 1 0 2.888399 -1.231919 -1.467477 8 1 0 1.791092 -2.510560 0.376461 9 1 0 0.097187 -1.129371 1.601848 10 1 0 0.097184 1.129394 1.601881 11 1 0 1.791003 2.510584 0.376404 12 1 0 2.888342 1.231940 -1.467512 13 1 0 1.678280 1.128064 2.464898 14 1 0 1.678250 -1.128027 2.464924 15 6 0 -1.500069 1.137097 -0.316863 16 8 0 -2.044415 -0.000013 0.315354 17 6 0 -1.500072 -1.137119 -0.316873 18 6 0 -0.575887 -0.675013 -1.398850 19 6 0 -0.575886 0.674999 -1.398844 20 1 0 -0.020043 -1.378746 -2.019172 21 1 0 -0.020041 1.378737 -2.019161 22 8 0 -1.848001 -2.222737 0.110135 23 8 0 -1.847994 2.222712 0.110156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343101 0.000000 3 C 2.488948 1.482532 0.000000 4 C 2.898102 2.546794 1.521861 0.000000 5 C 2.425890 2.817773 2.546794 1.482532 0.000000 6 C 1.448315 2.425890 2.898103 2.488948 1.343101 7 H 1.100116 2.138706 3.496405 3.996811 3.393620 8 H 2.135368 1.101826 2.191365 3.527544 3.919498 9 H 3.225252 2.126340 1.127370 2.169906 3.299383 10 H 3.697811 3.299408 2.169905 1.127370 2.126342 11 H 3.439767 3.919498 3.527544 2.191365 1.101826 12 H 2.186024 3.393620 3.996811 3.496405 2.138706 13 H 3.673945 3.293071 2.167975 1.125459 2.118313 14 H 3.198517 2.118315 1.125459 2.167974 3.293097 15 C 4.326707 4.229705 3.756674 3.263679 3.388505 16 O 4.594212 4.101499 3.512777 3.512785 4.101473 17 C 3.927687 3.388557 3.263698 3.756702 4.229696 18 C 3.068696 3.056736 3.410699 3.699652 3.625940 19 C 3.372251 3.625960 3.699636 3.410689 3.056688 20 H 2.862531 3.007352 3.796181 4.313643 4.100477 21 H 3.491083 4.100485 4.313619 3.796159 3.007291 22 O 4.558401 3.753612 3.635933 4.470505 5.159036 23 O 5.217010 5.159030 4.470462 3.635894 3.753546 6 7 8 9 10 6 C 0.000000 7 H 2.186024 0.000000 8 H 3.439767 2.497821 0.000000 9 H 3.697783 4.149956 2.505708 0.000000 10 H 3.225269 4.773639 4.197647 2.258765 0.000000 11 H 2.135368 4.313989 5.021144 4.197618 2.505694 12 H 1.100116 2.463859 4.313989 4.773605 4.149970 13 H 3.198499 4.743150 4.196889 2.888031 1.801296 14 H 3.673976 4.115705 2.507152 1.801295 2.888003 15 C 3.927654 5.118086 4.961637 3.371877 2.496569 16 O 4.594195 5.387831 4.584506 2.741710 2.741743 17 C 4.326703 4.537792 3.633017 2.496555 3.371932 18 C 3.372239 3.509435 3.481889 3.108642 3.565570 19 C 3.068662 3.955037 4.347652 3.565520 3.108673 20 H 3.491081 2.963943 3.209403 3.631489 4.406419 21 H 2.862484 3.947011 4.913841 4.406364 3.631508 22 O 5.217019 5.089603 3.660160 2.684103 4.152810 23 O 4.558359 6.070981 5.976431 4.152750 2.684084 11 12 13 14 15 11 H 0.000000 12 H 2.497822 0.000000 13 H 2.507165 4.115689 0.000000 14 H 4.196918 4.743187 2.256090 0.000000 15 C 3.632939 4.537747 4.223764 4.792791 0.000000 16 O 4.584458 5.387802 4.444272 4.444244 1.410329 17 C 4.961607 5.118065 4.792831 4.223768 2.274216 18 C 4.347612 3.955006 4.822956 4.496121 2.304030 19 C 3.481816 3.509384 4.496114 4.822939 1.496106 20 H 4.913813 3.946988 5.410664 4.801476 3.379024 21 H 3.209313 2.963876 4.801449 5.410644 2.268632 22 O 5.976418 6.070972 5.404390 4.379254 3.404683 23 O 3.660062 5.089553 4.379232 5.404330 1.217356 16 17 18 19 20 16 O 0.000000 17 C 1.410330 0.000000 18 C 2.355991 1.496106 0.000000 19 C 2.355991 2.304029 1.350012 0.000000 20 H 3.383637 2.268632 1.090414 2.216222 0.000000 21 H 3.383637 3.379024 2.216222 1.090414 2.757483 22 O 2.240802 1.217356 2.508137 3.506018 2.930477 23 O 2.240802 3.404683 3.506018 2.508138 4.565736 21 22 23 21 H 0.000000 22 O 4.565736 0.000000 23 O 2.930477 4.445449 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): 1.1337128 0.7586793 0.6177564 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6995650398 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) = -0.874412671017E-01 A.U. after 11 cycles Convg = 0.8409D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.90D-07 Max=9.92D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888301 -0.000006093 0.000552354 2 6 0.001760140 -0.000011620 0.001017651 3 6 0.001353589 -0.000003346 0.000788522 4 6 0.001353609 0.000003371 0.000788545 5 6 0.001760192 0.000011661 0.001017680 6 6 0.000888315 0.000006096 0.000552369 7 1 0.000052220 0.000001481 0.000033645 8 1 0.000206521 0.000008497 0.000119063 9 1 0.000113928 0.000008499 0.000007116 10 1 0.000113928 -0.000008495 0.000007118 11 1 0.000206530 -0.000008492 0.000119068 12 1 0.000052223 -0.000001481 0.000033647 13 1 0.000062088 0.000003435 0.000085507 14 1 0.000062086 -0.000003436 0.000085502 15 6 -0.001007235 -0.000004565 -0.000571928 16 8 -0.000357900 -0.000000015 0.000060170 17 6 -0.001007255 0.000004542 -0.000571935 18 6 -0.002377763 -0.000004562 -0.001720756 19 6 -0.002377702 0.000004547 -0.001720705 20 1 -0.000276259 0.000005499 -0.000196685 21 1 -0.000276242 -0.000005497 -0.000196676 22 8 -0.000596616 0.000030247 -0.000144594 23 8 -0.000596697 -0.000030272 -0.000144678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377763 RMS 0.000727955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.89794 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399536 -0.724156 -0.622711 2 6 0 1.818126 -1.408934 0.375652 3 6 0 1.169111 -0.760914 1.540383 4 6 0 1.169108 0.760942 1.540379 5 6 0 1.818080 1.408959 0.375622 6 6 0 2.399508 0.724179 -0.622729 7 1 0 2.892919 -1.231835 -1.464778 8 1 0 1.806161 -2.510637 0.385196 9 1 0 0.105165 -1.128891 1.602373 10 1 0 0.105163 1.128914 1.602407 11 1 0 1.806073 2.510662 0.385140 12 1 0 2.892862 1.231857 -1.464814 13 1 0 1.683329 1.128397 2.471515 14 1 0 1.683299 -1.128360 2.471541 15 6 0 -1.506477 1.137067 -0.320407 16 8 0 -2.046086 -0.000013 0.315836 17 6 0 -1.506480 -1.137088 -0.320417 18 6 0 -0.591071 -0.674952 -1.409915 19 6 0 -0.591070 0.674938 -1.409909 20 1 0 -0.040448 -1.378792 -2.034746 21 1 0 -0.040445 1.378782 -2.034734 22 8 0 -1.850857 -2.222663 0.109485 23 8 0 -1.850850 2.222639 0.109506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343014 0.000000 3 C 2.488829 1.482481 0.000000 4 C 2.898004 2.546797 1.521856 0.000000 5 C 2.425890 2.817893 2.546798 1.482481 0.000000 6 C 1.448336 2.425890 2.898005 2.488829 1.343014 7 H 1.100109 2.138627 3.496322 3.996705 3.393544 8 H 2.135295 1.101809 2.191305 3.527537 3.919626 9 H 3.221638 2.125443 1.127489 2.169628 3.298436 10 H 3.694478 3.298461 2.169627 1.127488 2.125444 11 H 3.439769 3.919626 3.527537 2.191305 1.101809 12 H 2.185977 3.393545 3.996706 3.496322 2.138627 13 H 3.676839 3.293761 2.168161 1.125372 2.118878 14 H 3.201683 2.118880 1.125372 2.168160 3.293787 15 C 4.337335 4.244950 3.771424 3.280662 3.407501 16 O 4.600958 4.113487 3.523631 3.523639 4.113461 17 C 3.939398 3.407553 3.280681 3.771452 4.244941 18 C 3.092870 3.087266 3.436552 3.723474 3.651690 19 C 3.394241 3.651709 3.723457 3.436542 3.087218 20 H 2.894117 3.043883 3.824441 4.338549 4.127415 21 H 3.517054 4.127422 4.338523 3.824418 3.043821 22 O 4.565904 3.767550 3.647517 4.479905 5.169198 23 O 5.223555 5.169192 4.479862 3.647478 3.767485 6 7 8 9 10 6 C 0.000000 7 H 2.185977 0.000000 8 H 3.439769 2.497755 0.000000 9 H 3.694450 4.146032 2.506817 0.000000 10 H 3.221655 4.769942 4.197776 2.257805 0.000000 11 H 2.135295 4.313898 5.021299 4.197748 2.506803 12 H 1.100109 2.463692 4.313898 4.769908 4.146047 13 H 3.201664 4.746389 4.196472 2.888141 1.801655 14 H 3.676869 4.119283 2.505717 1.801654 2.888113 15 C 3.939365 5.126008 4.977669 3.380686 2.508916 16 O 4.600942 5.392749 4.598680 2.749077 2.749111 17 C 4.337332 4.546784 3.654875 2.508902 3.380741 18 C 3.394229 3.528642 3.512675 3.124850 3.579491 19 C 3.092836 3.972023 4.372300 3.579440 3.124881 20 H 3.517053 2.991839 3.247639 3.648601 4.420257 21 H 2.894069 3.967971 4.938988 4.420201 3.648620 22 O 5.223564 5.095434 3.678685 2.692782 4.157872 23 O 4.565862 6.075780 5.987790 4.157812 2.692763 11 12 13 14 15 11 H 0.000000 12 H 2.497756 0.000000 13 H 2.505731 4.119267 0.000000 14 H 4.196501 4.746425 2.256757 0.000000 15 C 3.654797 4.546739 4.239076 4.806433 0.000000 16 O 4.598632 5.392720 4.452954 4.452925 1.410295 17 C 4.977639 5.125988 4.806474 4.239079 2.274155 18 C 4.372260 3.971992 4.846696 4.521508 2.303998 19 C 3.512602 3.528591 4.521501 4.846678 1.496178 20 H 4.938961 3.967948 5.437260 4.831215 3.379015 21 H 3.247548 2.991770 4.831188 5.437239 2.268611 22 O 5.987778 6.075771 5.412879 4.389426 3.404584 23 O 3.678588 5.095384 4.389405 5.412819 1.217327 16 17 18 19 20 16 O 0.000000 17 C 1.410296 0.000000 18 C 2.356020 1.496178 0.000000 19 C 2.356020 2.303998 1.349890 0.000000 20 H 3.383616 2.268611 1.090408 2.216171 0.000000 21 H 3.383616 3.379015 2.216171 1.090408 2.757574 22 O 2.240730 1.217327 2.508196 3.505955 2.930431 23 O 2.240730 3.404584 3.505955 2.508196 4.565707 21 22 23 21 H 0.000000 22 O 4.565707 0.000000 23 O 2.930431 4.445302 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): 1.1312759 0.7530044 0.6147204 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1248970433 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) = -0.879153216495E-01 A.U. after 11 cycles Convg = 0.7972D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.83D-07 Max=9.69D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926519 -0.000003200 0.000560082 2 6 0.001603100 -0.000007725 0.000920551 3 6 0.001246599 -0.000002722 0.000717224 4 6 0.001246622 0.000002747 0.000717246 5 6 0.001603146 0.000007762 0.000920577 6 6 0.000926532 0.000003207 0.000560096 7 1 0.000061452 0.000001182 0.000037594 8 1 0.000181830 0.000006606 0.000104015 9 1 0.000105317 0.000007086 0.000010141 10 1 0.000105318 -0.000007081 0.000010143 11 1 0.000181838 -0.000006601 0.000104018 12 1 0.000061453 -0.000001181 0.000037596 13 1 0.000060811 0.000002864 0.000076735 14 1 0.000060808 -0.000002865 0.000076730 15 6 -0.000941866 -0.000005190 -0.000527794 16 8 -0.000286694 -0.000000016 0.000092164 17 6 -0.000941880 0.000005169 -0.000527797 18 6 -0.002277098 -0.000006093 -0.001624946 19 6 -0.002277050 0.000006079 -0.001624907 20 1 -0.000269140 0.000006455 -0.000186466 21 1 -0.000269127 -0.000006453 -0.000186460 22 8 -0.000554213 0.000027944 -0.000133236 23 8 -0.000554276 -0.000027970 -0.000133306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277098 RMS 0.000685198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.16327 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406097 -0.724161 -0.618833 2 6 0 1.828760 -1.408972 0.381768 3 6 0 1.177431 -0.760912 1.545123 4 6 0 1.177428 0.760940 1.545119 5 6 0 1.828714 1.408997 0.381738 6 6 0 2.406068 0.724185 -0.618851 7 1 0 2.898401 -1.231759 -1.461571 8 1 0 1.820261 -2.510671 0.393293 9 1 0 0.113006 -1.128467 1.603118 10 1 0 0.113003 1.128491 1.603151 11 1 0 1.820174 2.510697 0.393237 12 1 0 2.898344 1.231780 -1.461606 13 1 0 1.688482 1.128685 2.477793 14 1 0 1.688451 -1.128649 2.477818 15 6 0 -1.512842 1.137037 -0.323871 16 8 0 -2.047502 -0.000013 0.316519 17 6 0 -1.512845 -1.137058 -0.323882 18 6 0 -0.606505 -0.674897 -1.421018 19 6 0 -0.606503 0.674883 -1.421012 20 1 0 -0.061464 -1.378860 -2.050576 21 1 0 -0.061461 1.378850 -2.050564 22 8 0 -1.853664 -2.222597 0.108861 23 8 0 -1.853657 2.222573 0.108882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342938 0.000000 3 C 2.488709 1.482433 0.000000 4 C 2.897903 2.546790 1.521852 0.000000 5 C 2.425877 2.817969 2.546790 1.482433 0.000000 6 C 1.448346 2.425877 2.897903 2.488709 1.342939 7 H 1.100103 2.138558 3.496232 3.996596 3.393465 8 H 2.135233 1.101793 2.191256 3.527517 3.919695 9 H 3.218508 2.124663 1.127591 2.169382 3.297598 10 H 3.691586 3.297623 2.169381 1.127591 2.124664 11 H 3.439753 3.919695 3.527518 2.191256 1.101793 12 H 2.185928 3.393466 3.996596 3.496232 2.138558 13 H 3.679280 3.294344 2.168323 1.125297 2.119360 14 H 3.204352 2.119362 1.125297 2.168322 3.294370 15 C 4.348464 4.259858 3.785883 3.297290 3.426054 16 O 4.608016 4.124903 3.533925 3.533933 4.124878 17 C 3.951656 3.426106 3.297309 3.785912 4.259849 18 C 3.117963 3.117597 3.462342 3.747267 3.677340 19 C 3.417100 3.677359 3.747249 3.462332 3.117549 20 H 2.927008 3.080609 3.853021 4.363785 4.154645 21 H 3.544199 4.154650 4.363759 3.852997 3.080545 22 O 4.573883 3.781099 3.658812 4.489081 5.179078 23 O 5.230518 5.179071 4.489038 3.658773 3.781034 6 7 8 9 10 6 C 0.000000 7 H 2.185928 0.000000 8 H 3.439753 2.497703 0.000000 9 H 3.691558 4.142633 2.507765 0.000000 10 H 3.218525 4.766733 4.197855 2.256958 0.000000 11 H 2.135233 4.313799 5.021368 4.197827 2.507751 12 H 1.100103 2.463539 4.313799 4.766698 4.142648 13 H 3.204334 4.749125 4.196120 2.888238 1.801979 14 H 3.679310 4.122304 2.504517 1.801979 2.888210 15 C 3.951623 5.134649 4.992963 3.389569 2.521282 16 O 4.608000 5.398218 4.611821 2.756182 2.756216 17 C 4.348461 4.556577 3.675698 2.521268 3.389624 18 C 3.417089 3.549099 3.542737 3.141467 3.593814 19 C 3.117929 3.990148 4.396435 3.593762 3.141498 20 H 3.544199 3.021484 3.285481 3.666417 4.434746 21 H 2.926959 3.990360 4.964040 4.434689 3.666436 22 O 5.230526 5.101974 3.696162 2.701428 4.162988 23 O 4.573841 6.081183 5.998514 4.162928 2.701409 11 12 13 14 15 11 H 0.000000 12 H 2.497704 0.000000 13 H 2.504530 4.122288 0.000000 14 H 4.196149 4.749161 2.257334 0.000000 15 C 3.675620 4.556532 4.254159 4.819862 0.000000 16 O 4.611774 5.398188 4.461237 4.461208 1.410263 17 C 4.992934 5.134628 4.819903 4.254161 2.274095 18 C 4.396396 3.990117 4.870379 4.546827 2.303971 19 C 3.542664 3.549047 4.546820 4.870361 1.496247 20 H 4.964014 3.990337 5.464084 4.861190 3.379015 21 H 3.285390 3.021415 4.861162 5.464063 2.268579 22 O 5.998502 6.081174 5.421229 4.399461 3.404491 23 O 3.696066 5.101924 4.399441 5.421169 1.217300 16 17 18 19 20 16 O 0.000000 17 C 1.410263 0.000000 18 C 2.356051 1.496247 0.000000 19 C 2.356051 2.303971 1.349780 0.000000 20 H 3.383593 2.268579 1.090402 2.216140 0.000000 21 H 3.383593 3.379015 2.216140 1.090402 2.757709 22 O 2.240664 1.217300 2.508249 3.505897 2.930366 23 O 2.240664 3.404491 3.505897 2.508249 4.565691 21 22 23 21 H 0.000000 22 O 4.565690 0.000000 23 O 2.930366 4.445170 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): 1.1289242 0.7473868 0.6116751 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5556526128 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) = -0.883622489878E-01 A.U. after 11 cycles Convg = 0.7109D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=4.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957312 -0.000000997 0.000564647 2 6 0.001464404 -0.000005170 0.000835123 3 6 0.001143433 -0.000002244 0.000649693 4 6 0.001143459 0.000002267 0.000649715 5 6 0.001464447 0.000005205 0.000835145 6 6 0.000957323 0.000001006 0.000564659 7 1 0.000069511 0.000000933 0.000040977 8 1 0.000160533 0.000004977 0.000091163 9 1 0.000096937 0.000005889 0.000011597 10 1 0.000096938 -0.000005884 0.000011601 11 1 0.000160540 -0.000004973 0.000091166 12 1 0.000069513 -0.000000933 0.000040979 13 1 0.000058202 0.000002329 0.000068916 14 1 0.000058198 -0.000002330 0.000068912 15 6 -0.000881727 -0.000005761 -0.000488068 16 8 -0.000218035 -0.000000013 0.000121542 17 6 -0.000881741 0.000005738 -0.000488068 18 6 -0.002186020 -0.000007414 -0.001537983 19 6 -0.002185984 0.000007400 -0.001537955 20 1 -0.000262129 0.000007437 -0.000176586 21 1 -0.000262119 -0.000007436 -0.000176583 22 8 -0.000511471 0.000026063 -0.000120267 23 8 -0.000511524 -0.000026087 -0.000120326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186020 RMS 0.000646794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.42859 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413223 -0.724162 -0.614691 2 6 0 1.839057 -1.408994 0.387630 3 6 0 1.185486 -0.760909 1.549656 4 6 0 1.185483 0.760938 1.549652 5 6 0 1.839012 1.409019 0.387600 6 6 0 2.413195 0.724185 -0.614709 7 1 0 2.904827 -1.231689 -1.457872 8 1 0 1.833461 -2.510677 0.400804 9 1 0 0.120648 -1.128096 1.603984 10 1 0 0.120646 1.128120 1.604018 11 1 0 1.833374 2.510703 0.400748 12 1 0 2.904771 1.231710 -1.457907 13 1 0 1.693623 1.128930 2.483744 14 1 0 1.693592 -1.128894 2.483769 15 6 0 -1.519155 1.137008 -0.327255 16 8 0 -2.048638 -0.000013 0.317404 17 6 0 -1.519157 -1.137029 -0.327266 18 6 0 -0.622181 -0.674847 -1.432149 19 6 0 -0.622179 0.674833 -1.432143 20 1 0 -0.083042 -1.378943 -2.066611 21 1 0 -0.083038 1.378934 -2.066598 22 8 0 -1.856398 -2.222538 0.108277 23 8 0 -1.856391 2.222513 0.108298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342873 0.000000 3 C 2.488591 1.482388 0.000000 4 C 2.897801 2.546774 1.521848 0.000000 5 C 2.425854 2.818013 2.546775 1.482388 0.000000 6 C 1.448347 2.425854 2.897801 2.488591 1.342873 7 H 1.100096 2.138499 3.496139 3.996487 3.393386 8 H 2.135179 1.101776 2.191214 3.527491 3.919722 9 H 3.215833 2.123994 1.127678 2.169165 3.296865 10 H 3.689110 3.296890 2.169164 1.127677 2.123995 11 H 3.439723 3.919722 3.527491 2.191214 1.101776 12 H 2.185879 3.393386 3.996487 3.496139 2.138499 13 H 3.681315 3.294830 2.168460 1.125234 2.119766 14 H 3.206576 2.119768 1.125234 2.168459 3.294856 15 C 4.360065 4.274432 3.799995 3.313499 3.444168 16 O 4.615344 4.135739 3.543581 3.543589 4.135713 17 C 3.964428 3.444219 3.313517 3.800024 4.274424 18 C 3.143938 3.147739 3.488012 3.770977 3.702898 19 C 3.440797 3.702916 3.770959 3.488002 3.147690 20 H 2.961107 3.117477 3.881818 4.389260 4.182126 21 H 3.572445 4.182131 4.389234 3.881794 3.117414 22 O 4.582300 3.794243 3.669739 4.497969 5.188668 23 O 5.237864 5.188661 4.497926 3.669701 3.794178 6 7 8 9 10 6 C 0.000000 7 H 2.185879 0.000000 8 H 3.439723 2.497661 0.000000 9 H 3.689081 4.139727 2.508565 0.000000 10 H 3.215850 4.763983 4.197893 2.256217 0.000000 11 H 2.135179 4.313696 5.021380 4.197864 2.508551 12 H 1.100096 2.463399 4.313696 4.763948 4.139742 13 H 3.206558 4.751408 4.195824 2.888320 1.802269 14 H 3.681345 4.124826 2.503524 1.802269 2.888292 15 C 3.964395 5.143990 5.007565 3.398431 2.533543 16 O 4.615328 5.404207 4.623968 2.762909 2.762943 17 C 4.360062 4.567151 3.695543 2.533529 3.398487 18 C 3.440786 3.570787 3.572137 3.158375 3.608434 19 C 3.143904 4.009396 4.420106 3.608381 3.158407 20 H 3.572446 3.052804 3.322941 3.684790 4.449761 21 H 2.961057 4.014129 4.988999 4.449703 3.684808 22 O 5.237872 5.109194 3.712634 2.709917 4.168075 23 O 4.582259 6.087167 6.008632 4.168015 2.709899 11 12 13 14 15 11 H 0.000000 12 H 2.497661 0.000000 13 H 2.503537 4.124810 0.000000 14 H 4.195853 4.751444 2.257824 0.000000 15 C 3.695466 4.567106 4.268925 4.833002 0.000000 16 O 4.623922 5.404178 4.469011 4.468981 1.410232 17 C 5.007536 5.143969 4.833043 4.268927 2.274037 18 C 4.420066 4.009365 4.893953 4.572021 2.303947 19 C 3.572064 3.570735 4.572014 4.893934 1.496312 20 H 4.988973 4.014108 5.491056 4.891309 3.379021 21 H 3.322849 3.052733 4.891281 5.491033 2.268539 22 O 6.008620 6.087157 5.429348 4.409245 3.404404 23 O 3.712539 5.109144 4.409226 5.429288 1.217274 16 17 18 19 20 16 O 0.000000 17 C 1.410232 0.000000 18 C 2.356082 1.496312 0.000000 19 C 2.356082 2.303947 1.349680 0.000000 20 H 3.383569 2.268539 1.090395 2.216126 0.000000 21 H 3.383569 3.379021 2.216126 1.090395 2.757877 22 O 2.240604 1.217274 2.508296 3.505845 2.930286 23 O 2.240604 3.404404 3.505845 2.508297 4.565685 21 22 23 21 H 0.000000 22 O 4.565685 0.000000 23 O 2.930286 4.445051 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): 1.1266576 0.7418397 0.6086295 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9932177970 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) = -0.887848601029E-01 A.U. after 11 cycles Convg = 0.6017D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.70D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980472 0.000000571 0.000566357 2 6 0.001342427 -0.000003482 0.000760158 3 6 0.001045128 -0.000001893 0.000586330 4 6 0.001045157 0.000001915 0.000586352 5 6 0.001342470 0.000003514 0.000760179 6 6 0.000980480 -0.000000558 0.000566363 7 1 0.000076330 0.000000737 0.000043832 8 1 0.000142304 0.000003649 0.000080251 9 1 0.000088898 0.000004889 0.000011769 10 1 0.000088900 -0.000004884 0.000011773 11 1 0.000142310 -0.000003645 0.000080254 12 1 0.000076331 -0.000000736 0.000043833 13 1 0.000054580 0.000001842 0.000061972 14 1 0.000054575 -0.000001843 0.000061968 15 6 -0.000826398 -0.000006266 -0.000452363 16 8 -0.000153001 -0.000000015 0.000147357 17 6 -0.000826401 0.000006246 -0.000452359 18 6 -0.002103054 -0.000008535 -0.001458480 19 6 -0.002103033 0.000008521 -0.001458467 20 1 -0.000255226 0.000008399 -0.000167077 21 1 -0.000255219 -0.000008398 -0.000167075 22 8 -0.000468996 0.000024599 -0.000106440 23 8 -0.000469034 -0.000024624 -0.000106489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103054 RMS 0.000612261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.69392 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420882 -0.724159 -0.610307 2 6 0 1.849037 -1.409004 0.393254 3 6 0 1.193238 -0.760907 1.553964 4 6 0 1.193236 0.760936 1.553960 5 6 0 1.848992 1.409030 0.393224 6 6 0 2.420854 0.724183 -0.610325 7 1 0 2.912159 -1.231625 -1.453707 8 1 0 1.845838 -2.510664 0.407784 9 1 0 0.128045 -1.127774 1.604879 10 1 0 0.128043 1.127799 1.604913 11 1 0 1.845751 2.510690 0.407728 12 1 0 2.912103 1.231646 -1.453743 13 1 0 1.698648 1.129136 2.489386 14 1 0 1.698616 -1.129100 2.489410 15 6 0 -1.525404 1.136980 -0.330558 16 8 0 -2.049480 -0.000013 0.318489 17 6 0 -1.525407 -1.137002 -0.330569 18 6 0 -0.638088 -0.674802 -1.443300 19 6 0 -0.638086 0.674788 -1.443293 20 1 0 -0.105131 -1.379038 -2.082798 21 1 0 -0.105126 1.379028 -2.082785 22 8 0 -1.859036 -2.222484 0.107744 23 8 0 -1.859030 2.222459 0.107764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342816 0.000000 3 C 2.488479 1.482346 0.000000 4 C 2.897702 2.546754 1.521843 0.000000 5 C 2.425826 2.818034 2.546754 1.482346 0.000000 6 C 1.448342 2.425826 2.897702 2.488479 1.342816 7 H 1.100090 2.138447 3.496048 3.996381 3.393308 8 H 2.135131 1.101760 2.191179 3.527460 3.919722 9 H 3.213574 2.123426 1.127750 2.168974 3.296231 10 H 3.687012 3.296256 2.168973 1.127750 2.123428 11 H 3.439683 3.919722 3.527461 2.191179 1.101760 12 H 2.185831 3.393308 3.996381 3.496048 2.138447 13 H 3.682991 3.295230 2.168575 1.125181 2.120103 14 H 3.208410 2.120105 1.125181 2.168574 3.295256 15 C 4.372102 4.288682 3.813714 3.329237 3.461852 16 O 4.622898 4.145996 3.552545 3.552554 4.145971 17 C 3.977674 3.461904 3.329255 3.813743 4.288674 18 C 3.170743 3.177699 3.513511 3.794556 3.728370 19 C 3.465286 3.728388 3.794538 3.513501 3.177651 20 H 2.996304 3.154442 3.910740 4.414890 4.209822 21 H 3.601709 4.209827 4.414863 3.910715 3.154378 22 O 4.591108 3.806977 3.680236 4.506518 5.197968 23 O 5.245554 5.197961 4.506474 3.680199 3.806913 6 7 8 9 10 6 C 0.000000 7 H 2.185831 0.000000 8 H 3.439683 2.497625 0.000000 9 H 3.686983 4.137273 2.509229 0.000000 10 H 3.213591 4.761653 4.197898 2.255573 0.000000 11 H 2.135131 4.313593 5.021354 4.197869 2.509215 12 H 1.100090 2.463271 4.313593 4.761618 4.137288 13 H 3.208392 4.753291 4.195578 2.888388 1.802524 14 H 3.683021 4.126908 2.502711 1.802524 2.888360 15 C 3.977640 5.154000 5.021526 3.407187 2.545589 16 O 4.622882 5.410676 4.635174 2.769162 2.769197 17 C 4.372099 4.578470 3.714485 2.545574 3.407244 18 C 3.465275 3.593663 3.600942 3.175458 3.623248 19 C 3.170708 4.029735 4.443362 3.623195 3.175490 20 H 3.601709 3.085697 3.360038 3.703575 4.465178 21 H 2.996254 4.039215 5.013870 4.465119 3.703593 22 O 5.245563 5.117054 3.728158 2.718142 4.173056 23 O 4.591067 6.093697 6.018182 4.172995 2.718124 11 12 13 14 15 11 H 0.000000 12 H 2.497625 0.000000 13 H 2.502725 4.126892 0.000000 14 H 4.195607 4.753328 2.258235 0.000000 15 C 3.714408 4.578425 4.283300 4.845787 0.000000 16 O 4.635129 5.410647 4.476185 4.476155 1.410203 17 C 5.021498 5.153980 4.845828 4.283301 2.273983 18 C 4.443323 4.029704 4.917371 4.597040 2.303927 19 C 3.600870 3.593611 4.597034 4.917352 1.496373 20 H 5.013845 4.039193 5.518099 4.921490 3.379033 21 H 3.359946 3.085626 4.921462 5.518076 2.268496 22 O 6.018170 6.093687 5.437158 4.418678 3.404324 23 O 3.728064 5.117004 4.418660 5.437098 1.217250 16 17 18 19 20 16 O 0.000000 17 C 1.410203 0.000000 18 C 2.356113 1.496373 0.000000 19 C 2.356113 2.303927 1.349590 0.000000 20 H 3.383546 2.268495 1.090389 2.216124 0.000000 21 H 3.383546 3.379033 2.216125 1.090389 2.758065 22 O 2.240549 1.217250 2.508340 3.505798 2.930198 23 O 2.240549 3.404324 3.505798 2.508340 4.565688 21 22 23 21 H 0.000000 22 O 4.565688 0.000000 23 O 2.930198 4.444943 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): 1.1244756 0.7363742 0.6055920 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4388235379 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) = -0.891855983471E-01 A.U. after 11 cycles Convg = 0.6112D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=4.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.82D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996030 0.000001567 0.000565469 2 6 0.001235323 -0.000002324 0.000694394 3 6 0.000952368 -0.000001650 0.000527349 4 6 0.000952398 0.000001670 0.000527371 5 6 0.001235360 0.000002352 0.000694410 6 6 0.000996043 -0.000001553 0.000565477 7 1 0.000081895 0.000000592 0.000046198 8 1 0.000126789 0.000002616 0.000071021 9 1 0.000081277 0.000004070 0.000010933 10 1 0.000081279 -0.000004064 0.000010938 11 1 0.000126796 -0.000002612 0.000071024 12 1 0.000081896 -0.000000591 0.000046198 13 1 0.000050237 0.000001408 0.000055816 14 1 0.000050231 -0.000001410 0.000055813 15 6 -0.000775395 -0.000006724 -0.000420252 16 8 -0.000092378 -0.000000014 0.000169014 17 6 -0.000775400 0.000006707 -0.000420246 18 6 -0.002026721 -0.000009490 -0.001385108 19 6 -0.002026703 0.000009476 -0.001385098 20 1 -0.000248399 0.000009304 -0.000157940 21 1 -0.000248396 -0.000009303 -0.000157940 22 8 -0.000427249 0.000023514 -0.000092401 23 8 -0.000427280 -0.000023541 -0.000092440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026721 RMS 0.000581069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.95924 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.429031 -0.724154 -0.605704 2 6 0 1.858722 -1.409006 0.398658 3 6 0 1.200659 -0.760905 1.558034 4 6 0 1.200657 0.760934 1.558030 5 6 0 1.858677 1.409033 0.398629 6 6 0 2.429003 0.724177 -0.605722 7 1 0 2.920344 -1.231567 -1.449107 8 1 0 1.857477 -2.510640 0.414292 9 1 0 0.135158 -1.127495 1.605719 10 1 0 0.135157 1.127520 1.605754 11 1 0 1.857391 2.510666 0.414237 12 1 0 2.920288 1.231588 -1.449142 13 1 0 1.703467 1.129305 2.494738 14 1 0 1.703435 -1.129270 2.494762 15 6 0 -1.531582 1.136955 -0.333783 16 8 0 -2.050019 -0.000013 0.319764 17 6 0 -1.531585 -1.136977 -0.333793 18 6 0 -0.654214 -0.674762 -1.454456 19 6 0 -0.654212 0.674748 -1.454450 20 1 0 -0.127679 -1.379138 -2.099090 21 1 0 -0.127674 1.379128 -2.099076 22 8 0 -1.861561 -2.222436 0.107270 23 8 0 -1.861555 2.222411 0.107290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342765 0.000000 3 C 2.488374 1.482307 0.000000 4 C 2.897608 2.546730 1.521839 0.000000 5 C 2.425793 2.818039 2.546730 1.482307 0.000000 6 C 1.448331 2.425793 2.897608 2.488374 1.342765 7 H 1.100084 2.138401 3.495959 3.996280 3.393232 8 H 2.135088 1.101745 2.191147 3.527427 3.919704 9 H 3.211686 2.122950 1.127809 2.168807 3.295688 10 H 3.685254 3.295713 2.168806 1.127809 2.122952 11 H 3.439638 3.919704 3.527428 2.191147 1.101745 12 H 2.185783 3.393233 3.996280 3.495959 2.138401 13 H 3.684357 3.295555 2.168669 1.125138 2.120379 14 H 3.209906 2.120381 1.125138 2.168668 3.295580 15 C 4.384532 4.302621 3.827007 3.344470 3.479125 16 O 4.630633 4.155688 3.560783 3.560792 4.155663 17 C 3.991345 3.479176 3.344487 3.827036 4.302613 18 C 3.198316 3.207491 3.538795 3.817963 3.753765 19 C 3.490514 3.753782 3.817945 3.538786 3.207443 20 H 3.032486 3.191461 3.939701 4.440598 4.237700 21 H 3.631900 4.237705 4.440570 3.939677 3.191398 22 O 4.600257 3.819304 3.690255 4.514685 5.206979 23 O 5.253545 5.206971 4.514641 3.690217 3.819240 6 7 8 9 10 6 C 0.000000 7 H 2.185783 0.000000 8 H 3.439638 2.497593 0.000000 9 H 3.685225 4.135221 2.509775 0.000000 10 H 3.211704 4.759698 4.197877 2.255015 0.000000 11 H 2.135088 4.313493 5.021306 4.197849 2.509760 12 H 1.100084 2.463155 4.313493 4.759663 4.135236 13 H 3.209887 4.754830 4.195375 2.888442 1.802746 14 H 3.684387 4.128611 2.502052 1.802746 2.888413 15 C 3.991312 5.164638 5.034906 3.415761 2.557325 16 O 4.630617 5.417576 4.645504 2.774869 2.774905 17 C 4.384529 4.590484 3.732603 2.557309 3.415818 18 C 3.490503 3.617668 3.629223 3.192609 3.638161 19 C 3.198281 4.051113 4.466259 3.638107 3.192641 20 H 3.631901 3.120048 3.396797 3.722636 4.480880 21 H 3.032436 4.065538 5.038664 4.480820 3.722654 22 O 5.253554 5.125499 3.742802 2.726011 4.177863 23 O 4.600215 6.100729 6.027207 4.177801 2.725993 11 12 13 14 15 11 H 0.000000 12 H 2.497593 0.000000 13 H 2.502066 4.128595 0.000000 14 H 4.195405 4.754867 2.258575 0.000000 15 C 3.732526 4.590438 4.297223 4.858165 0.000000 16 O 4.645459 5.417547 4.482692 4.482662 1.410176 17 C 5.034879 5.164617 4.858208 4.297224 2.273931 18 C 4.466220 4.051082 4.940592 4.621841 2.303910 19 C 3.629151 3.617616 4.621835 4.940572 1.496432 20 H 5.038639 4.065516 5.545145 4.951655 3.379049 21 H 3.396705 3.119976 4.951628 5.545121 2.268450 22 O 6.027196 6.100719 5.444593 4.427677 3.404250 23 O 3.742708 5.125449 4.427660 5.444533 1.217228 16 17 18 19 20 16 O 0.000000 17 C 1.410176 0.000000 18 C 2.356144 1.496432 0.000000 19 C 2.356144 2.303909 1.349509 0.000000 20 H 3.383523 2.268450 1.090384 2.216132 0.000000 21 H 3.383523 3.379049 2.216132 1.090384 2.758266 22 O 2.240498 1.217228 2.508380 3.505757 2.930106 23 O 2.240498 3.404250 3.505757 2.508380 4.565697 21 22 23 21 H 0.000000 22 O 4.565697 0.000000 23 O 2.930106 4.444847 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): 1.1223773 0.7309993 0.6025696 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8934992010 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) = -0.895665236126E-01 A.U. after 11 cycles Convg = 0.5914D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=5.76D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.57D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=9.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004233 0.000002086 0.000562203 2 6 0.001141119 -0.000001460 0.000636600 3 6 0.000865531 -0.000001497 0.000472778 4 6 0.000865564 0.000001517 0.000472802 5 6 0.001141157 0.000001486 0.000636616 6 6 0.001004245 -0.000002070 0.000562209 7 1 0.000086231 0.000000496 0.000048100 8 1 0.000113616 0.000001846 0.000063224 9 1 0.000074124 0.000003407 0.000009351 10 1 0.000074126 -0.000003402 0.000009356 11 1 0.000113621 -0.000001843 0.000063225 12 1 0.000086233 -0.000000494 0.000048100 13 1 0.000045429 0.000001032 0.000050357 14 1 0.000045422 -0.000001034 0.000050354 15 6 -0.000728238 -0.000007112 -0.000391333 16 8 -0.000036679 -0.000000014 0.000186252 17 6 -0.000728238 0.000007093 -0.000391323 18 6 -0.001955538 -0.000010274 -0.001316618 19 6 -0.001955531 0.000010262 -0.001316615 20 1 -0.000241604 0.000010128 -0.000149143 21 1 -0.000241603 -0.000010128 -0.000149144 22 8 -0.000386598 0.000022768 -0.000078658 23 8 -0.000386622 -0.000022791 -0.000078691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955538 RMS 0.000552668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.22457 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437625 -0.724146 -0.600902 2 6 0 1.868136 -1.409003 0.403862 3 6 0 1.207731 -0.760902 1.561859 4 6 0 1.207729 0.760932 1.561856 5 6 0 1.868092 1.409030 0.403833 6 6 0 2.437597 0.724170 -0.600920 7 1 0 2.929317 -1.231514 -1.444104 8 1 0 1.868465 -2.510610 0.420387 9 1 0 0.141963 -1.127254 1.606433 10 1 0 0.141961 1.127279 1.606468 11 1 0 1.868379 2.510637 0.420332 12 1 0 2.929261 1.231535 -1.444139 13 1 0 1.708007 1.129444 2.499821 14 1 0 1.707974 -1.129408 2.499845 15 6 0 -1.537683 1.136931 -0.336931 16 8 0 -2.050254 -0.000013 0.321214 17 6 0 -1.537686 -1.136953 -0.336941 18 6 0 -0.670545 -0.674725 -1.465607 19 6 0 -0.670543 0.674711 -1.465600 20 1 0 -0.150637 -1.379240 -2.115440 21 1 0 -0.150632 1.379230 -2.115426 22 8 0 -1.863956 -2.222392 0.106861 23 8 0 -1.863950 2.222367 0.106881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342720 0.000000 3 C 2.488278 1.482271 0.000000 4 C 2.897520 2.546705 1.521834 0.000000 5 C 2.425758 2.818033 2.546705 1.482271 0.000000 6 C 1.448316 2.425758 2.897520 2.488278 1.342720 7 H 1.100078 2.138361 3.495876 3.996185 3.393161 8 H 2.135047 1.101731 2.191119 3.527394 3.919674 9 H 3.210123 2.122554 1.127858 2.168661 3.295224 10 H 3.683793 3.295250 2.168660 1.127857 2.122555 11 H 3.439590 3.919675 3.527394 2.191119 1.101731 12 H 2.185737 3.393161 3.996186 3.495876 2.138361 13 H 3.685461 3.295815 2.168746 1.125104 2.120604 14 H 3.211115 2.120606 1.125103 2.168745 3.295841 15 C 4.397313 4.316267 3.839853 3.359174 3.496008 16 O 4.638504 4.164837 3.568279 3.568289 4.164812 17 C 4.005394 3.496058 3.359192 3.839883 4.316259 18 C 3.226589 3.237125 3.563832 3.841166 3.779090 19 C 3.516420 3.779107 3.841147 3.563823 3.237078 20 H 3.069539 3.228500 3.968631 4.466318 4.265729 21 H 3.662929 4.265734 4.466290 3.968607 3.228437 22 O 4.609693 3.831230 3.699761 4.522442 5.215707 23 O 5.261791 5.215699 4.522398 3.699725 3.831167 6 7 8 9 10 6 C 0.000000 7 H 2.185737 0.000000 8 H 3.439590 2.497563 0.000000 9 H 3.683763 4.133520 2.510217 0.000000 10 H 3.210141 4.758072 4.197838 2.254533 0.000000 11 H 2.135047 4.313397 5.021247 4.197809 2.510203 12 H 1.100078 2.463049 4.313397 4.758036 4.133536 13 H 3.211097 4.756076 4.195210 2.888481 1.802938 14 H 3.685491 4.129992 2.501524 1.802937 2.888452 15 C 4.005360 5.175853 5.047764 3.424091 2.568676 16 O 4.638488 5.424856 4.655028 2.779977 2.780013 17 C 4.397310 4.603137 3.749979 2.568660 3.424149 18 C 3.516410 3.642731 3.657050 3.209732 3.653085 19 C 3.226554 4.073469 4.488851 3.653030 3.209764 20 H 3.662930 3.155730 3.433248 3.741851 4.496760 21 H 3.069489 4.093012 5.063393 4.496699 3.741870 22 O 5.261800 5.134472 3.756639 2.733451 4.182442 23 O 4.609651 6.108213 6.035750 4.182380 2.733434 11 12 13 14 15 11 H 0.000000 12 H 2.497563 0.000000 13 H 2.501537 4.129976 0.000000 14 H 4.195239 4.756113 2.258852 0.000000 15 C 3.749903 4.603091 4.310652 4.870101 0.000000 16 O 4.654984 5.424827 4.488489 4.488457 1.410150 17 C 5.047737 5.175832 4.870143 4.310652 2.273883 18 C 4.488812 4.073438 4.963583 4.646386 2.303895 19 C 3.656978 3.642678 4.646380 4.963562 1.496487 20 H 5.063368 4.092990 5.572135 4.981737 3.379068 21 H 3.433156 3.155659 4.981711 5.572110 2.268406 22 O 6.035740 6.108204 5.451604 4.436178 3.404182 23 O 3.756546 5.134422 4.436161 5.451543 1.217207 16 17 18 19 20 16 O 0.000000 17 C 1.410151 0.000000 18 C 2.356175 1.496487 0.000000 19 C 2.356175 2.303895 1.349436 0.000000 20 H 3.383502 2.268406 1.090380 2.216147 0.000000 21 H 3.383502 3.379068 2.216147 1.090380 2.758469 22 O 2.240451 1.217207 2.508417 3.505721 2.930015 23 O 2.240451 3.404182 3.505721 2.508418 4.565712 21 22 23 21 H 0.000000 22 O 4.565712 0.000000 23 O 2.930015 4.444760 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): 1.1203613 0.7257216 0.5995684 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3580512535 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) = -0.899293174281E-01 A.U. after 11 cycles Convg = 0.6183D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.32D-03 Max=4.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.50D-07 Max=9.00D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.22D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001005456 0.000002226 0.000556718 2 6 0.001057866 -0.000000747 0.000585603 3 6 0.000784727 -0.000001419 0.000422524 4 6 0.000784761 0.000001438 0.000422548 5 6 0.001057904 0.000000771 0.000585617 6 6 0.001005469 -0.000002209 0.000556723 7 1 0.000089403 0.000000441 0.000049570 8 1 0.000102417 0.000001294 0.000056621 9 1 0.000067465 0.000002876 0.000007260 10 1 0.000067468 -0.000002871 0.000007265 11 1 0.000102422 -0.000001292 0.000056623 12 1 0.000089405 -0.000000439 0.000049571 13 1 0.000040377 0.000000708 0.000045500 14 1 0.000040370 -0.000000711 0.000045497 15 6 -0.000684429 -0.000007424 -0.000365190 16 8 0.000013834 -0.000000013 0.000199016 17 6 -0.000684427 0.000007407 -0.000365181 18 6 -0.001888119 -0.000010904 -0.001251885 19 6 -0.001888116 0.000010893 -0.001251886 20 1 -0.000234782 0.000010853 -0.000140649 21 1 -0.000234781 -0.000010853 -0.000140650 22 8 -0.000347335 0.000022318 -0.000065592 23 8 -0.000347355 -0.000022342 -0.000065622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888119 RMS 0.000526524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.48990 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446616 -0.724138 -0.595924 2 6 0 1.877304 -1.408996 0.408885 3 6 0 1.214446 -0.760900 1.565439 4 6 0 1.214444 0.760929 1.565436 5 6 0 1.877260 1.409023 0.408856 6 6 0 2.446589 0.724161 -0.595942 7 1 0 2.939011 -1.231466 -1.438732 8 1 0 1.878885 -2.510577 0.426122 9 1 0 0.148442 -1.127045 1.606961 10 1 0 0.148441 1.127071 1.606997 11 1 0 1.878800 2.510604 0.426067 12 1 0 2.938955 1.231488 -1.438767 13 1 0 1.712211 1.129555 2.504658 14 1 0 1.712177 -1.129520 2.504682 15 6 0 -1.543703 1.136909 -0.340006 16 8 0 -2.050187 -0.000013 0.322821 17 6 0 -1.543705 -1.136931 -0.340016 18 6 0 -0.687067 -0.674693 -1.476738 19 6 0 -0.687065 0.674678 -1.476732 20 1 0 -0.173961 -1.379340 -2.131806 21 1 0 -0.173956 1.379330 -2.131792 22 8 0 -1.866210 -2.222353 0.106520 23 8 0 -1.866204 2.222327 0.106540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342680 0.000000 3 C 2.488189 1.482237 0.000000 4 C 2.897438 2.546678 1.521829 0.000000 5 C 2.425721 2.818019 2.546678 1.482237 0.000000 6 C 1.448299 2.425722 2.897438 2.488189 1.342680 7 H 1.100073 2.138324 3.495798 3.996097 3.393093 8 H 2.135009 1.101717 2.191094 3.527360 3.919638 9 H 3.208838 2.122227 1.127896 2.168532 3.294830 10 H 3.682586 3.294856 2.168531 1.127896 2.122228 11 H 3.439540 3.919638 3.527361 2.191094 1.101717 12 H 2.185693 3.393093 3.996098 3.495798 2.138324 13 H 3.686345 3.296022 2.168807 1.125076 2.120785 14 H 3.212085 2.120787 1.125075 2.168806 3.296048 15 C 4.410400 4.329637 3.852243 3.373343 3.512524 16 O 4.646471 4.173467 3.575035 3.575044 4.173443 17 C 4.019770 3.512574 3.373360 3.852273 4.329630 18 C 3.255496 3.266616 3.588596 3.864140 3.804354 19 C 3.542946 3.804371 3.864121 3.588588 3.266568 20 H 3.107354 3.265529 3.997469 4.491995 4.293884 21 H 3.694708 4.293888 4.491966 3.997446 3.265465 22 O 4.619366 3.842768 3.708737 4.529772 5.224161 23 O 5.270250 5.224154 4.529728 3.708700 3.842705 6 7 8 9 10 6 C 0.000000 7 H 2.185693 0.000000 8 H 3.439540 2.497534 0.000000 9 H 3.682556 4.132121 2.510573 0.000000 10 H 3.208856 4.756726 4.197783 2.254115 0.000000 11 H 2.135009 4.313306 5.021181 4.197754 2.510558 12 H 1.100073 2.462954 4.313306 4.756690 4.132137 13 H 3.212067 4.757077 4.195075 2.888508 1.803102 14 H 3.686375 4.131105 2.501104 1.803102 2.888479 15 C 4.019737 5.187593 5.060159 3.432130 2.579587 16 O 4.646455 5.432462 4.663819 2.784454 2.784491 17 C 4.410398 4.616369 3.766696 2.579570 3.432189 18 C 3.542936 3.668772 3.684489 3.226747 3.667948 19 C 3.255461 4.096738 4.511186 3.667893 3.226781 20 H 3.694709 3.192618 3.469419 3.761113 4.512725 21 H 3.107304 4.121547 5.088070 4.512664 3.761133 22 O 5.270259 5.143910 3.769742 2.740410 4.186751 23 O 4.619325 6.116098 6.043857 4.186688 2.740393 11 12 13 14 15 11 H 0.000000 12 H 2.497534 0.000000 13 H 2.501118 4.131089 0.000000 14 H 4.195105 4.757114 2.259075 0.000000 15 C 3.766620 4.616324 4.323556 4.881567 0.000000 16 O 4.663775 5.432433 4.493548 4.493516 1.410127 17 C 5.060132 5.187573 4.881611 4.323556 2.273839 18 C 4.511148 4.096707 4.986317 4.670647 2.303884 19 C 3.684417 3.668720 4.670643 4.986296 1.496539 20 H 5.088045 4.121525 5.599017 5.011681 3.379089 21 H 3.469327 3.192547 5.011655 5.598993 2.268364 22 O 6.043847 6.116089 5.458154 4.444133 3.404120 23 O 3.769649 5.143860 4.444117 5.458093 1.217187 16 17 18 19 20 16 O 0.000000 17 C 1.410127 0.000000 18 C 2.356204 1.496539 0.000000 19 C 2.356204 2.303884 1.349371 0.000000 20 H 3.383483 2.268363 1.090376 2.216165 0.000000 21 H 3.383483 3.379089 2.216165 1.090376 2.758670 22 O 2.240408 1.217187 2.508453 3.505689 2.929928 23 O 2.240408 3.404120 3.505689 2.508453 4.565730 21 22 23 21 H 0.000000 22 O 4.565729 0.000000 23 O 2.929928 4.444680 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): 1.1184263 0.7205452 0.5965930 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8330658585 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) = -0.902753070031E-01 A.U. after 11 cycles Convg = 0.5659D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.10D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.44D-07 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.83D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000169 0.000002090 0.000549143 2 6 0.000983715 -0.000000107 0.000540322 3 6 0.000709868 -0.000001398 0.000376392 4 6 0.000709904 0.000001416 0.000376415 5 6 0.000983753 0.000000129 0.000540336 6 6 0.001000186 -0.000002072 0.000549148 7 1 0.000091494 0.000000420 0.000050638 8 1 0.000092866 0.000000913 0.000051014 9 1 0.000061306 0.000002460 0.000004860 10 1 0.000061308 -0.000002454 0.000004865 11 1 0.000092871 -0.000000911 0.000051015 12 1 0.000091495 -0.000000418 0.000050638 13 1 0.000035254 0.000000435 0.000041154 14 1 0.000035247 -0.000000438 0.000041151 15 6 -0.000643489 -0.000007679 -0.000341405 16 8 0.000059035 -0.000000013 0.000207439 17 6 -0.000643485 0.000007662 -0.000341396 18 6 -0.001823200 -0.000011401 -0.001189937 19 6 -0.001823200 0.000011391 -0.001189940 20 1 -0.000227875 0.000011474 -0.000132412 21 1 -0.000227876 -0.000011475 -0.000132414 22 8 -0.000309665 0.000022102 -0.000053499 23 8 -0.000309682 -0.000022125 -0.000053525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823200 RMS 0.000502142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.75523 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455960 -0.724128 -0.590789 2 6 0 1.886249 -1.408987 0.413746 3 6 0 1.220802 -0.760897 1.568775 4 6 0 1.220801 0.760927 1.568772 5 6 0 1.886206 1.409014 0.413717 6 6 0 2.455933 0.724152 -0.590807 7 1 0 2.949356 -1.231423 -1.433025 8 1 0 1.888814 -2.510543 0.431547 9 1 0 0.154590 -1.126863 1.607258 10 1 0 0.154590 1.126889 1.607294 11 1 0 1.888729 2.510571 0.431492 12 1 0 2.949301 1.231445 -1.433060 13 1 0 1.716037 1.129644 2.509269 14 1 0 1.716003 -1.129609 2.509292 15 6 0 -1.549639 1.136888 -0.343012 16 8 0 -2.049827 -0.000013 0.324567 17 6 0 -1.549642 -1.136911 -0.343023 18 6 0 -0.703768 -0.674663 -1.487837 19 6 0 -0.703766 0.674649 -1.487831 20 1 0 -0.197609 -1.379436 -2.148150 21 1 0 -0.197604 1.379426 -2.148137 22 8 0 -1.868313 -2.222316 0.106247 23 8 0 -1.868308 2.222291 0.106266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342644 0.000000 3 C 2.488109 1.482205 0.000000 4 C 2.897363 2.546652 1.521824 0.000000 5 C 2.425685 2.818001 2.546652 1.482205 0.000000 6 C 1.448280 2.425685 2.897363 2.488109 1.342644 7 H 1.100068 2.138291 3.495725 3.996016 3.393030 8 H 2.134972 1.101703 2.191070 3.527328 3.919599 9 H 3.207789 2.121958 1.127927 2.168418 3.294496 10 H 3.681595 3.294522 2.168417 1.127927 2.121960 11 H 3.439489 3.919599 3.527328 2.191070 1.101703 12 H 2.185651 3.393030 3.996017 3.495726 2.138291 13 H 3.687047 3.296185 2.168855 1.125054 2.120929 14 H 3.212858 2.120931 1.125053 2.168854 3.296212 15 C 4.423754 4.342752 3.864177 3.386976 3.528699 16 O 4.654496 4.181609 3.581063 3.581073 4.181585 17 C 4.034430 3.528749 3.386992 3.864207 4.342745 18 C 3.284969 3.295973 3.613072 3.886869 3.829567 19 C 3.570032 3.829584 3.886849 3.613063 3.295926 20 H 3.145828 3.302522 4.026166 4.517583 4.322141 21 H 3.727154 4.322145 4.517554 4.026143 3.302459 22 O 4.629230 3.853933 3.717172 4.536667 5.232352 23 O 5.278879 5.232344 4.536623 3.717136 3.853870 6 7 8 9 10 6 C 0.000000 7 H 2.185651 0.000000 8 H 3.439489 2.497504 0.000000 9 H 3.681565 4.130977 2.510856 0.000000 10 H 3.207807 4.755617 4.197718 2.253752 0.000000 11 H 2.134972 4.313220 5.021114 4.197688 2.510842 12 H 1.100068 2.462867 4.313220 4.755581 4.130992 13 H 3.212840 4.757877 4.194967 2.888523 1.803243 14 H 3.687077 4.131996 2.500774 1.803242 2.888494 15 C 4.034397 5.199806 5.072145 3.439843 2.590018 16 O 4.654481 5.440343 4.671948 2.788286 2.788324 17 C 4.423751 4.630121 3.782830 2.590000 3.439903 18 C 3.570022 3.695714 3.711600 3.243590 3.682691 19 C 3.284935 4.120851 4.533313 3.682634 3.243624 20 H 3.727155 3.230589 3.505339 3.780334 4.528695 21 H 3.145778 4.151057 5.112707 4.528633 3.780355 22 O 5.278888 5.153753 3.782182 2.746851 4.190759 23 O 4.629188 6.124332 6.051569 4.190695 2.746835 11 12 13 14 15 11 H 0.000000 12 H 2.497504 0.000000 13 H 2.500788 4.131980 0.000000 14 H 4.194997 4.757913 2.259253 0.000000 15 C 3.782755 4.630076 4.335920 4.892553 0.000000 16 O 4.671904 5.440314 4.497864 4.497831 1.410105 17 C 5.072119 5.199786 4.892596 4.335918 2.273799 18 C 4.533275 4.120820 5.008776 4.694605 2.303875 19 C 3.711528 3.695662 4.694601 5.008755 1.496588 20 H 5.112682 4.151035 5.625752 5.041438 3.379112 21 H 3.505248 3.230517 5.041413 5.625727 2.268325 22 O 6.051560 6.124323 5.464222 4.451512 3.404063 23 O 3.782090 5.153703 4.451497 5.464161 1.217169 16 17 18 19 20 16 O 0.000000 17 C 1.410105 0.000000 18 C 2.356233 1.496588 0.000000 19 C 2.356233 2.303875 1.349312 0.000000 20 H 3.383467 2.268325 1.090374 2.216186 0.000000 21 H 3.383467 3.379112 2.216186 1.090374 2.758863 22 O 2.240366 1.217169 2.508486 3.505662 2.929848 23 O 2.240366 3.404063 3.505662 2.508486 4.565750 21 22 23 21 H 0.000000 22 O 4.565749 0.000000 23 O 2.929848 4.444608 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): 1.1165706 0.7154727 0.5936467 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3189271210 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) = -0.906055040860E-01 A.U. after 11 cycles Convg = 0.5430D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.46D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.89D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988875 0.000001745 0.000539597 2 6 0.000917041 0.000000510 0.000499809 3 6 0.000640717 -0.000001431 0.000334130 4 6 0.000640752 0.000001447 0.000334153 5 6 0.000917083 -0.000000489 0.000499824 6 6 0.000988890 -0.000001727 0.000539601 7 1 0.000092602 0.000000429 0.000051328 8 1 0.000084661 0.000000660 0.000046216 9 1 0.000055639 0.000002137 0.000002315 10 1 0.000055642 -0.000002131 0.000002320 11 1 0.000084666 -0.000000658 0.000046217 12 1 0.000092604 -0.000000428 0.000051328 13 1 0.000030200 0.000000206 0.000037233 14 1 0.000030193 -0.000000209 0.000037229 15 6 -0.000604979 -0.000007863 -0.000319611 16 8 0.000098961 -0.000000013 0.000211765 17 6 -0.000604972 0.000007846 -0.000319601 18 6 -0.001759688 -0.000011775 -0.001129965 19 6 -0.001759692 0.000011766 -0.001129971 20 1 -0.000220840 0.000011990 -0.000124394 21 1 -0.000220842 -0.000011991 -0.000124395 22 8 -0.000273748 0.000022081 -0.000042551 23 8 -0.000273765 -0.000022102 -0.000042575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759692 RMS 0.000479088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.02056 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.465614 -0.724118 -0.585515 2 6 0 1.894995 -1.408976 0.418462 3 6 0 1.226805 -0.760895 1.571873 4 6 0 1.226804 0.760924 1.571871 5 6 0 1.894951 1.409003 0.418433 6 6 0 2.465586 0.724142 -0.585532 7 1 0 2.960286 -1.231384 -1.427012 8 1 0 1.898321 -2.510510 0.436707 9 1 0 0.160407 -1.126704 1.607289 10 1 0 0.160407 1.126731 1.607326 11 1 0 1.898238 2.510538 0.436652 12 1 0 2.960231 1.231406 -1.427047 13 1 0 1.719459 1.129714 2.513673 14 1 0 1.719423 -1.129680 2.513696 15 6 0 -1.555491 1.136870 -0.345955 16 8 0 -2.049182 -0.000014 0.326431 17 6 0 -1.555494 -1.136893 -0.345965 18 6 0 -0.720634 -0.674637 -1.498894 19 6 0 -0.720632 0.674622 -1.498887 20 1 0 -0.221546 -1.379527 -2.164440 21 1 0 -0.221541 1.379517 -2.164428 22 8 0 -1.870260 -2.222283 0.106040 23 8 0 -1.870255 2.222257 0.106060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342611 0.000000 3 C 2.488036 1.482176 0.000000 4 C 2.897294 2.546625 1.521819 0.000000 5 C 2.425649 2.817979 2.546625 1.482176 0.000000 6 C 1.448260 2.425649 2.897294 2.488036 1.342611 7 H 1.100063 2.138261 3.495659 3.995942 3.392970 8 H 2.134937 1.101690 2.191048 3.527296 3.919557 9 H 3.206936 2.121740 1.127951 2.168316 3.294211 10 H 3.680784 3.294238 2.168315 1.127951 2.121742 11 H 3.439438 3.919558 3.527296 2.191048 1.101690 12 H 2.185611 3.392971 3.995942 3.495659 2.138261 13 H 3.687602 3.296312 2.168893 1.125036 2.121045 14 H 3.213470 2.121047 1.125036 2.168892 3.296339 15 C 4.437336 4.355630 3.875661 3.400082 3.544559 16 O 4.662548 4.189293 3.586385 3.586395 4.189270 17 C 4.049330 3.544608 3.400098 3.875691 4.355624 18 C 3.314949 3.325210 3.637248 3.909341 3.854735 19 C 3.597622 3.854752 3.909321 3.637240 3.325163 20 H 3.184869 3.339460 4.054685 4.543047 4.350482 21 H 3.760192 4.350487 4.543018 4.054662 3.339398 22 O 4.639240 3.864740 3.725068 4.543126 5.240290 23 O 5.287642 5.240282 4.543081 3.725033 3.864678 6 7 8 9 10 6 C 0.000000 7 H 2.185611 0.000000 8 H 3.439438 2.497475 0.000000 9 H 3.680753 4.130044 2.511081 0.000000 10 H 3.206954 4.754706 4.197645 2.253434 0.000000 11 H 2.134937 4.313139 5.021048 4.197615 2.511066 12 H 1.100063 2.462790 4.313139 4.754670 4.130059 13 H 3.213451 4.758512 4.194880 2.888528 1.803362 14 H 3.687632 4.132707 2.500517 1.803362 2.888499 15 C 4.049297 5.212442 5.083775 3.447207 2.599945 16 O 4.662533 5.448450 4.679481 2.791471 2.791510 17 C 4.437333 4.644336 3.798452 2.599927 3.447267 18 C 3.597612 3.723481 3.738437 3.260210 3.697264 19 C 3.314914 4.145743 4.555273 3.697207 3.260245 20 H 3.760193 3.269526 3.541035 3.799441 4.544606 21 H 3.184820 4.181460 5.137317 4.544543 3.799462 22 O 5.287651 5.163943 3.794024 2.752753 4.194444 23 O 4.639199 6.132868 6.058926 4.194379 2.752738 11 12 13 14 15 11 H 0.000000 12 H 2.497475 0.000000 13 H 2.500531 4.132691 0.000000 14 H 4.194910 4.758549 2.259394 0.000000 15 C 3.798378 4.644291 4.347737 4.903052 0.000000 16 O 4.679438 5.448422 4.501441 4.501407 1.410084 17 C 5.083748 5.212422 4.903096 4.347735 2.273762 18 C 4.555235 4.145712 5.030947 4.718244 2.303869 19 C 3.738366 3.723429 4.718241 5.030925 1.496635 20 H 5.137292 4.181438 5.652304 5.070971 3.379135 21 H 3.540944 3.269455 5.070948 5.652279 2.268291 22 O 6.058917 6.132860 5.469795 4.458297 3.404011 23 O 3.793934 5.163893 4.458284 5.469734 1.217152 16 17 18 19 20 16 O 0.000000 17 C 1.410085 0.000000 18 C 2.356261 1.496635 0.000000 19 C 2.356261 2.303869 1.349259 0.000000 20 H 3.383453 2.268291 1.090373 2.216208 0.000000 21 H 3.383453 3.379135 2.216208 1.090373 2.759044 22 O 2.240327 1.217152 2.508518 3.505638 2.929775 23 O 2.240327 3.404011 3.505638 2.508518 4.565771 21 22 23 21 H 0.000000 22 O 4.565771 0.000000 23 O 2.929775 4.444540 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): 1.1147927 0.7105048 0.5907318 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8158493029 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) = -0.909206537084E-01 A.U. after 11 cycles Convg = 0.4484D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.31D-07 Max=8.49D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972163 0.000001273 0.000528217 2 6 0.000856402 0.000001113 0.000463238 3 6 0.000576970 -0.000001503 0.000295457 4 6 0.000577006 0.000001518 0.000295480 5 6 0.000856442 -0.000001094 0.000463251 6 6 0.000972181 -0.000001255 0.000528222 7 1 0.000092813 0.000000461 0.000051657 8 1 0.000077535 0.000000498 0.000042071 9 1 0.000050450 0.000001888 -0.000000252 10 1 0.000050454 -0.000001882 -0.000000246 11 1 0.000077540 -0.000000496 0.000042073 12 1 0.000092815 -0.000000460 0.000051657 13 1 0.000025315 0.000000009 0.000033667 14 1 0.000025307 -0.000000012 0.000033664 15 6 -0.000568522 -0.000007986 -0.000299467 16 8 0.000133743 -0.000000011 0.000212354 17 6 -0.000568514 0.000007970 -0.000299458 18 6 -0.001696708 -0.000012042 -0.001071362 19 6 -0.001696715 0.000012034 -0.001071370 20 1 -0.000213646 0.000012407 -0.000116555 21 1 -0.000213648 -0.000012408 -0.000116556 22 8 -0.000239684 0.000022204 -0.000032860 23 8 -0.000239701 -0.000022225 -0.000032882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696715 RMS 0.000457005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.28590 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.475538 -0.724107 -0.580117 2 6 0 1.903560 -1.408964 0.423048 3 6 0 1.232463 -0.760892 1.574740 4 6 0 1.232463 0.760922 1.574738 5 6 0 1.903518 1.408991 0.423019 6 6 0 2.475510 0.724132 -0.580134 7 1 0 2.971738 -1.231349 -1.420722 8 1 0 1.907469 -2.510478 0.441639 9 1 0 0.165899 -1.126563 1.607029 10 1 0 0.165899 1.126591 1.607067 11 1 0 1.907385 2.510506 0.441585 12 1 0 2.971683 1.231372 -1.420758 13 1 0 1.722459 1.129769 2.517888 14 1 0 1.722423 -1.129735 2.517911 15 6 0 -1.561259 1.136853 -0.348837 16 8 0 -2.048265 -0.000014 0.328395 17 6 0 -1.561262 -1.136876 -0.348847 18 6 0 -0.737656 -0.674613 -1.509895 19 6 0 -0.737654 0.674599 -1.509889 20 1 0 -0.245742 -1.379611 -2.180648 21 1 0 -0.245737 1.379601 -2.180636 22 8 0 -1.872046 -2.222252 0.105898 23 8 0 -1.872041 2.222226 0.105917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342582 0.000000 3 C 2.487970 1.482149 0.000000 4 C 2.897231 2.546599 1.521814 0.000000 5 C 2.425613 2.817955 2.546599 1.482149 0.000000 6 C 1.448239 2.425613 2.897231 2.487970 1.342582 7 H 1.100058 2.138233 3.495598 3.995873 3.392915 8 H 2.134902 1.101678 2.191028 3.527266 3.919516 9 H 3.206245 2.121563 1.127971 2.168225 3.293969 10 H 3.680121 3.293996 2.168224 1.127970 2.121565 11 H 3.439389 3.919516 3.527266 2.191028 1.101678 12 H 2.185574 3.392916 3.995874 3.495598 2.138233 13 H 3.688037 3.296410 2.168922 1.125023 2.121137 14 H 3.213952 2.121139 1.125023 2.168921 3.296437 15 C 4.451112 4.368291 3.886705 3.412675 3.560127 16 O 4.670599 4.196549 3.591029 3.591040 4.196527 17 C 4.064433 3.560175 3.412690 3.886736 4.368285 18 C 3.345378 3.354335 3.661119 3.931551 3.879867 19 C 3.625667 3.879883 3.931531 3.661111 3.354289 20 H 3.224399 3.376329 4.082995 4.568358 4.378893 21 H 3.793756 4.378898 4.568330 4.082973 3.376267 22 O 4.649359 3.875206 3.732432 4.549153 5.247988 23 O 5.296505 5.247979 4.549108 3.732397 3.875145 6 7 8 9 10 6 C 0.000000 7 H 2.185574 0.000000 8 H 3.439389 2.497445 0.000000 9 H 3.680090 4.129285 2.511259 0.000000 10 H 3.206264 4.753958 4.197566 2.253154 0.000000 11 H 2.134902 4.313063 5.020984 4.197536 2.511244 12 H 1.100058 2.462721 4.313063 4.753922 4.129300 13 H 3.213934 4.759015 4.194811 2.888525 1.803464 14 H 3.688068 4.133273 2.500319 1.803464 2.888496 15 C 4.064400 5.225455 5.095091 3.454206 2.609357 16 O 4.670584 5.456742 4.686479 2.794018 2.794058 17 C 4.451109 4.658962 3.813626 2.609337 3.454268 18 C 3.625656 3.752001 3.765046 3.276566 3.711630 19 C 3.345344 4.171352 4.577101 3.711572 3.276602 20 H 3.793757 3.309327 3.576530 3.818374 4.560404 21 H 3.224350 4.212680 5.161912 4.560341 3.818396 22 O 5.296514 5.174427 3.805329 2.758106 4.197794 23 O 4.649317 6.141661 6.065962 4.197728 2.758091 11 12 13 14 15 11 H 0.000000 12 H 2.497445 0.000000 13 H 2.500333 4.133256 0.000000 14 H 4.194842 4.759053 2.259505 0.000000 15 C 3.813553 4.658917 4.359010 4.913068 0.000000 16 O 4.686437 5.456713 4.504292 4.504257 1.410066 17 C 5.095066 5.225436 4.913112 4.359006 2.273730 18 C 4.577063 4.171321 5.052821 4.741555 2.303864 19 C 3.764976 3.751949 4.741553 5.052798 1.496678 20 H 5.161887 4.212658 5.678648 5.100251 3.379159 21 H 3.576440 3.309256 5.100229 5.678623 2.268262 22 O 6.065953 6.141653 5.474870 4.464482 3.403963 23 O 3.805239 5.174378 4.464470 5.474808 1.217136 16 17 18 19 20 16 O 0.000000 17 C 1.410066 0.000000 18 C 2.356288 1.496678 0.000000 19 C 2.356288 2.303864 1.349212 0.000000 20 H 3.383442 2.268262 1.090372 2.216230 0.000000 21 H 3.383442 3.379159 2.216230 1.090372 2.759212 22 O 2.240291 1.217136 2.508548 3.505618 2.929711 23 O 2.240291 3.403963 3.505618 2.508548 4.565793 21 22 23 21 H 0.000000 22 O 4.565793 0.000000 23 O 2.929711 4.444478 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): 1.1130913 0.7056409 0.5878497 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3239143990 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) = -0.912212882048E-01 A.U. after 11 cycles Convg = 0.5105D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.24D-07 Max=8.51D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.29D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000950588 0.000000723 0.000515128 2 6 0.000800633 0.000001715 0.000429915 3 6 0.000518261 -0.000001612 0.000260086 4 6 0.000518297 0.000001627 0.000260110 5 6 0.000800674 -0.000001697 0.000429929 6 6 0.000950608 -0.000000706 0.000515133 7 1 0.000092244 0.000000511 0.000051665 8 1 0.000071285 0.000000400 0.000038458 9 1 0.000045712 0.000001702 -0.000002741 10 1 0.000045715 -0.000001697 -0.000002736 11 1 0.000071290 -0.000000398 0.000038459 12 1 0.000092246 -0.000000509 0.000051665 13 1 0.000020671 -0.000000156 0.000030390 14 1 0.000020663 0.000000154 0.000030387 15 6 -0.000533782 -0.000008052 -0.000280715 16 8 0.000163587 -0.000000013 0.000209608 17 6 -0.000533774 0.000008039 -0.000280703 18 6 -0.001633607 -0.000012224 -0.001013699 19 6 -0.001633617 0.000012217 -0.001013708 20 1 -0.000206279 0.000012737 -0.000108871 21 1 -0.000206282 -0.000012738 -0.000108872 22 8 -0.000207556 0.000022444 -0.000024434 23 8 -0.000207573 -0.000022465 -0.000024454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633617 RMS 0.000435612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.55124 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485697 -0.724097 -0.574608 2 6 0 1.911965 -1.408952 0.427518 3 6 0 1.237787 -0.760889 1.577383 4 6 0 1.237787 0.760919 1.577381 5 6 0 1.911922 1.408979 0.427490 6 6 0 2.485670 0.724122 -0.574626 7 1 0 2.983656 -1.231318 -1.414179 8 1 0 1.916307 -2.510448 0.446378 9 1 0 0.171072 -1.126437 1.606462 10 1 0 0.171073 1.126466 1.606500 11 1 0 1.916225 2.510476 0.446323 12 1 0 2.983601 1.231341 -1.414215 13 1 0 1.725029 1.129812 2.521927 14 1 0 1.724991 -1.129778 2.521950 15 6 0 -1.566945 1.136839 -0.351664 16 8 0 -2.047087 -0.000014 0.330440 17 6 0 -1.566947 -1.136861 -0.351673 18 6 0 -0.754824 -0.674593 -1.520832 19 6 0 -0.754822 0.674578 -1.520826 20 1 0 -0.270172 -1.379688 -2.196750 21 1 0 -0.270168 1.379678 -2.196738 22 8 0 -1.873669 -2.222223 0.105816 23 8 0 -1.873663 2.222197 0.105835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342554 0.000000 3 C 2.487911 1.482123 0.000000 4 C 2.897173 2.546574 1.521809 0.000000 5 C 2.425579 2.817930 2.546574 1.482123 0.000000 6 C 1.448219 2.425579 2.897173 2.487911 1.342554 7 H 1.100053 2.138207 3.495541 3.995811 3.392864 8 H 2.134869 1.101666 2.191008 3.527237 3.919475 9 H 3.205688 2.121421 1.127986 2.168143 3.293762 10 H 3.679579 3.293789 2.168142 1.127986 2.121423 11 H 3.439340 3.919475 3.527237 2.191008 1.101666 12 H 2.185540 3.392865 3.995811 3.495541 2.138207 13 H 3.688377 3.296485 2.168944 1.125012 2.121210 14 H 3.214330 2.121212 1.125012 2.168943 3.296512 15 C 4.465052 4.380751 3.897322 3.424770 3.575424 16 O 4.678627 4.203406 3.595025 3.595036 4.203384 17 C 4.079706 3.575472 3.424785 3.897353 4.380745 18 C 3.376206 3.383358 3.684682 3.953494 3.904966 19 C 3.654119 3.904983 3.953474 3.684676 3.383313 20 H 3.264347 3.413116 4.111075 4.593497 4.407361 21 H 3.827789 4.407366 4.593468 4.111054 3.413056 22 O 4.659553 3.885347 3.739273 4.554756 5.255454 23 O 5.305439 5.255445 4.554710 3.739239 3.885286 6 7 8 9 10 6 C 0.000000 7 H 2.185540 0.000000 8 H 3.439340 2.497414 0.000000 9 H 3.679548 4.128668 2.511399 0.000000 10 H 3.205706 4.753344 4.197484 2.252904 0.000000 11 H 2.134869 4.312992 5.020923 4.197454 2.511384 12 H 1.100053 2.462659 4.312992 4.753307 4.128684 13 H 3.214312 4.759413 4.194757 2.888515 1.803551 14 H 3.688408 4.133722 2.500170 1.803550 2.888486 15 C 4.079673 5.238804 5.106135 3.460835 2.618247 16 O 4.678612 5.465179 4.692997 2.795942 2.795983 17 C 4.465050 4.673952 3.828405 2.618227 3.460897 18 C 3.654109 3.781210 3.791466 3.292630 3.725762 19 C 3.376173 4.197622 4.598827 3.725703 3.292667 20 H 3.827789 3.349899 3.611847 3.837089 4.576049 21 H 3.264299 4.244651 5.186503 4.575985 3.837113 22 O 5.305448 5.185160 3.816146 2.762906 4.200802 23 O 4.659512 6.150672 6.072707 4.200736 2.762892 11 12 13 14 15 11 H 0.000000 12 H 2.497415 0.000000 13 H 2.500184 4.133706 0.000000 14 H 4.194788 4.759451 2.259591 0.000000 15 C 3.828333 4.673907 4.369744 4.922606 0.000000 16 O 4.692955 5.465152 4.506438 4.506402 1.410048 17 C 5.106110 5.238785 4.922651 4.369739 2.273700 18 C 4.598789 4.197591 5.074391 4.764531 2.303861 19 C 3.791397 3.781158 4.764530 5.074368 1.496719 20 H 5.186477 4.244629 5.704764 5.129256 3.379182 21 H 3.611757 3.349830 5.129234 5.704739 2.268237 22 O 6.072699 6.150664 5.479448 4.470066 3.403919 23 O 3.816057 5.185110 4.470055 5.479386 1.217121 16 17 18 19 20 16 O 0.000000 17 C 1.410048 0.000000 18 C 2.356313 1.496719 0.000000 19 C 2.356312 2.303861 1.349170 0.000000 20 H 3.383433 2.268237 1.090373 2.216251 0.000000 21 H 3.383433 3.379182 2.216251 1.090373 2.759366 22 O 2.240255 1.217121 2.508576 3.505601 2.929655 23 O 2.240255 3.403919 3.505601 2.508577 4.565814 21 22 23 21 H 0.000000 22 O 4.565814 0.000000 23 O 2.929655 4.444420 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): 1.1114650 0.7008798 0.5850012 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8431097915 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) = -0.915077820807E-01 A.U. after 11 cycles Convg = 0.5948D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.73D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924782 0.000000142 0.000500513 2 6 0.000748784 0.000002309 0.000399274 3 6 0.000464223 -0.000001750 0.000227740 4 6 0.000464261 0.000001764 0.000227763 5 6 0.000748826 -0.000002293 0.000399288 6 6 0.000924802 -0.000000126 0.000500517 7 1 0.000090982 0.000000574 0.000051373 8 1 0.000065724 0.000000347 0.000035265 9 1 0.000041398 0.000001567 -0.000005090 10 1 0.000041400 -0.000001561 -0.000005085 11 1 0.000065730 -0.000000346 0.000035267 12 1 0.000090984 -0.000000573 0.000051373 13 1 0.000016313 -0.000000298 0.000027353 14 1 0.000016305 0.000000296 0.000027350 15 6 -0.000500518 -0.000008072 -0.000263084 16 8 0.000188745 -0.000000011 0.000203962 17 6 -0.000500509 0.000008060 -0.000263074 18 6 -0.001569969 -0.000012334 -0.000956735 19 6 -0.001569979 0.000012328 -0.000956745 20 1 -0.000198749 0.000012990 -0.000101329 21 1 -0.000198752 -0.000012991 -0.000101331 22 8 -0.000177383 0.000022759 -0.000017273 23 8 -0.000177401 -0.000022780 -0.000017293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569979 RMS 0.000414710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.81658 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496063 -0.724087 -0.568999 2 6 0 1.920222 -1.408939 0.431885 3 6 0 1.242790 -0.760887 1.579810 4 6 0 1.242790 0.760917 1.579809 5 6 0 1.920180 1.408966 0.431857 6 6 0 2.496036 0.724112 -0.569017 7 1 0 2.995991 -1.231291 -1.407404 8 1 0 1.924881 -2.510419 0.450950 9 1 0 0.175938 -1.126324 1.605576 10 1 0 0.175940 1.126354 1.605615 11 1 0 1.924799 2.510447 0.450896 12 1 0 2.995937 1.231313 -1.407439 13 1 0 1.727166 1.129845 2.525804 14 1 0 1.727127 -1.129812 2.525826 15 6 0 -1.572548 1.136825 -0.354438 16 8 0 -2.045661 -0.000014 0.332549 17 6 0 -1.572550 -1.136848 -0.354447 18 6 0 -0.772129 -0.674574 -1.531694 19 6 0 -0.772127 0.674559 -1.531688 20 1 0 -0.294817 -1.379757 -2.212727 21 1 0 -0.294814 1.379747 -2.212715 22 8 0 -1.875126 -2.222196 0.105791 23 8 0 -1.875121 2.222170 0.105809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342529 0.000000 3 C 2.487857 1.482099 0.000000 4 C 2.897121 2.546550 1.521803 0.000000 5 C 2.425546 2.817905 2.546550 1.482099 0.000000 6 C 1.448199 2.425546 2.897120 2.487857 1.342529 7 H 1.100048 2.138182 3.495489 3.995753 3.392817 8 H 2.134836 1.101655 2.190990 3.527209 3.919434 9 H 3.205238 2.121308 1.127998 2.168067 3.293584 10 H 3.679138 3.293611 2.168066 1.127998 2.121309 11 H 3.439293 3.919434 3.527210 2.190990 1.101655 12 H 2.185508 3.392817 3.995754 3.495490 2.138182 13 H 3.688642 3.296542 2.168961 1.125004 2.121268 14 H 3.214626 2.121270 1.125004 2.168960 3.296569 15 C 4.479132 4.393024 3.907525 3.436385 3.590469 16 O 4.686612 4.209889 3.598402 3.598414 4.209868 17 C 4.095122 3.590517 3.436399 3.907557 4.393018 18 C 3.407391 3.412285 3.707938 3.975170 3.930038 19 C 3.682940 3.930054 3.975150 3.707932 3.412240 20 H 3.304657 3.449815 4.138910 4.618447 4.435879 21 H 3.862242 4.435884 4.618418 4.138890 3.449756 22 O 4.669793 3.895176 3.745605 4.559944 5.262700 23 O 5.314419 5.262690 4.559899 3.745571 3.895115 6 7 8 9 10 6 C 0.000000 7 H 2.185508 0.000000 8 H 3.439293 2.497384 0.000000 9 H 3.679106 4.128167 2.511509 0.000000 10 H 3.205257 4.752837 4.197399 2.252678 0.000000 11 H 2.134836 4.312926 5.020865 4.197369 2.511494 12 H 1.100048 2.462604 4.312926 4.752800 4.128184 13 H 3.214607 4.759728 4.194715 2.888499 1.803624 14 H 3.688673 4.134080 2.500059 1.803624 2.888469 15 C 4.095089 5.252453 5.116937 3.467089 2.626619 16 O 4.686598 5.473732 4.699080 2.797263 2.797305 17 C 4.479130 4.689265 3.842835 2.626598 3.467152 18 C 3.682930 3.811051 3.817730 3.308379 3.739637 19 C 3.407357 4.224503 4.620475 3.739577 3.308417 20 H 3.862242 3.391166 3.647003 3.855552 4.591508 21 H 3.304610 4.277317 5.211098 4.591443 3.855576 22 O 5.314429 5.196098 3.826521 2.767157 4.203467 23 O 4.669753 6.159865 6.079189 4.203399 2.767143 11 12 13 14 15 11 H 0.000000 12 H 2.497384 0.000000 13 H 2.500073 4.134063 0.000000 14 H 4.194746 4.759765 2.259657 0.000000 15 C 3.842764 4.689221 4.379948 4.931675 0.000000 16 O 4.699040 5.473704 4.507901 4.507865 1.410032 17 C 5.116912 5.252433 4.931721 4.379942 2.273674 18 C 4.620437 4.224472 5.095654 4.787169 2.303860 19 C 3.817661 3.811000 4.787169 5.095630 1.496757 20 H 5.211072 4.277294 5.730637 5.157967 3.379205 21 H 3.646915 3.391097 5.157947 5.730611 2.268218 22 O 6.079181 6.159858 5.483535 4.475054 3.403879 23 O 3.826433 5.196049 4.475044 5.483471 1.217108 16 17 18 19 20 16 O 0.000000 17 C 1.410032 0.000000 18 C 2.356336 1.496757 0.000000 19 C 2.356336 2.303860 1.349133 0.000000 20 H 3.383427 2.268218 1.090374 2.216271 0.000000 21 H 3.383427 3.379205 2.216271 1.090374 2.759504 22 O 2.240222 1.217108 2.508604 3.505586 2.929608 23 O 2.240222 3.403879 3.505586 2.508604 4.565835 21 22 23 21 H 0.000000 22 O 4.565835 0.000000 23 O 2.929608 4.444366 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): 1.1099130 0.6962198 0.5821864 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3733630703 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) = -0.917804043632E-01 A.U. after 11 cycles Convg = 0.6570D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.11D-07 Max=8.55D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895364 -0.000000462 0.000484569 2 6 0.000700128 0.000002900 0.000370852 3 6 0.000414496 -0.000001918 0.000198150 4 6 0.000414533 0.000001930 0.000198174 5 6 0.000700171 -0.000002884 0.000370866 6 6 0.000895383 0.000000477 0.000484571 7 1 0.000089130 0.000000647 0.000050822 8 1 0.000060722 0.000000323 0.000032417 9 1 0.000037477 0.000001472 -0.000007251 10 1 0.000037480 -0.000001467 -0.000007246 11 1 0.000060728 -0.000000322 0.000032419 12 1 0.000089132 -0.000000646 0.000050822 13 1 0.000012267 -0.000000426 0.000024514 14 1 0.000012260 0.000000423 0.000024511 15 6 -0.000468520 -0.000008038 -0.000246430 16 8 0.000209529 -0.000000010 0.000195871 17 6 -0.000468507 0.000008025 -0.000246420 18 6 -0.001505601 -0.000012391 -0.000900385 19 6 -0.001505612 0.000012385 -0.000900395 20 1 -0.000191075 0.000013184 -0.000093925 21 1 -0.000191078 -0.000013185 -0.000093926 22 8 -0.000149194 0.000023149 -0.000011279 23 8 -0.000149212 -0.000023167 -0.000011299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505612 RMS 0.000394175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.08192 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506609 -0.724077 -0.563300 2 6 0 1.928346 -1.408926 0.436158 3 6 0 1.247481 -0.760884 1.582028 4 6 0 1.247482 0.760914 1.582027 5 6 0 1.928304 1.408954 0.436130 6 6 0 2.506583 0.724102 -0.563318 7 1 0 3.008702 -1.231266 -1.400413 8 1 0 1.933226 -2.510391 0.455378 9 1 0 0.180507 -1.126221 1.604365 10 1 0 0.180509 1.126251 1.604405 11 1 0 1.933145 2.510419 0.455324 12 1 0 3.008647 1.231289 -1.400449 13 1 0 1.728870 1.129871 2.529528 14 1 0 1.728831 -1.129838 2.529549 15 6 0 -1.578070 1.136814 -0.357162 16 8 0 -2.043998 -0.000014 0.334707 17 6 0 -1.578072 -1.136837 -0.357172 18 6 0 -0.789564 -0.674558 -1.542473 19 6 0 -0.789562 0.674543 -1.542467 20 1 0 -0.319663 -1.379819 -2.228564 21 1 0 -0.319660 1.379809 -2.228552 22 8 0 -1.876418 -2.222171 0.105818 23 8 0 -1.876413 2.222144 0.105836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342506 0.000000 3 C 2.487809 1.482077 0.000000 4 C 2.897073 2.546526 1.521798 0.000000 5 C 2.425514 2.817879 2.546526 1.482077 0.000000 6 C 1.448179 2.425514 2.897072 2.487809 1.342506 7 H 1.100043 2.138160 3.495442 3.995701 3.392773 8 H 2.134805 1.101644 2.190973 3.527183 3.919395 9 H 3.204878 2.121218 1.128009 2.167998 3.293429 10 H 3.678777 3.293456 2.167997 1.128008 2.121220 11 H 3.439248 3.919395 3.527183 2.190972 1.101644 12 H 2.185479 3.392773 3.995701 3.495442 2.138160 13 H 3.688846 3.296585 2.168973 1.124998 2.121314 14 H 3.214856 2.121316 1.124998 2.168972 3.296613 15 C 4.493330 4.405121 3.917327 3.447535 3.605278 16 O 4.694541 4.216022 3.601190 3.601203 4.216001 17 C 4.110655 3.605325 3.447548 3.917359 4.405116 18 C 3.438893 3.441120 3.730886 3.996577 3.955085 19 C 3.712095 3.955101 3.996557 3.730881 3.441076 20 H 3.345283 3.486421 4.166489 4.643198 4.464438 21 H 3.897076 4.464443 4.643169 4.166470 3.486362 22 O 4.680057 3.904704 3.751440 4.564728 5.269732 23 O 5.323425 5.269722 4.564682 3.751407 3.904644 6 7 8 9 10 6 C 0.000000 7 H 2.185478 0.000000 8 H 3.439248 2.497353 0.000000 9 H 3.678746 4.127761 2.511597 0.000000 10 H 3.204897 4.752420 4.197314 2.252472 0.000000 11 H 2.134805 4.312864 5.020811 4.197283 2.511581 12 H 1.100043 2.462555 4.312864 4.752382 4.127777 13 H 3.214837 4.759976 4.194683 2.888478 1.803687 14 H 3.688878 4.134364 2.499979 1.803687 2.888447 15 C 4.110622 5.266369 5.127526 3.472968 2.634474 16 O 4.694526 5.482372 4.704770 2.797999 2.798042 17 C 4.493328 4.704866 3.856954 2.634452 3.473033 18 C 3.712085 3.841474 3.843862 3.323797 3.753238 19 C 3.438860 4.251952 4.642064 3.753177 3.323836 20 H 3.897075 3.433062 3.682016 3.873735 4.606757 21 H 3.345236 4.310628 5.235707 4.606691 3.873760 22 O 5.323435 5.207208 3.836489 2.770865 4.205787 23 O 4.680016 6.169212 6.085427 4.205718 2.770852 11 12 13 14 15 11 H 0.000000 12 H 2.497353 0.000000 13 H 2.499993 4.134347 0.000000 14 H 4.194714 4.760014 2.259708 0.000000 15 C 3.856884 4.704821 4.389633 4.940284 0.000000 16 O 4.704731 5.482344 4.508704 4.508667 1.410017 17 C 5.127501 5.266350 4.940330 4.389626 2.273651 18 C 4.642027 4.251921 5.116606 4.809465 2.303860 19 C 3.843793 3.841423 4.809466 5.116582 1.496792 20 H 5.235681 4.310605 5.756255 5.186373 3.379227 21 H 3.681929 3.432993 5.186354 5.756229 2.268202 22 O 6.085420 6.169204 5.487135 4.479452 3.403842 23 O 3.836401 5.207159 4.479443 5.487072 1.217094 16 17 18 19 20 16 O 0.000000 17 C 1.410017 0.000000 18 C 2.356357 1.496792 0.000000 19 C 2.356357 2.303860 1.349101 0.000000 20 H 3.383423 2.268202 1.090376 2.216289 0.000000 21 H 3.383423 3.379227 2.216289 1.090376 2.759629 22 O 2.240191 1.217094 2.508629 3.505574 2.929569 23 O 2.240191 3.403842 3.505574 2.508629 4.565856 21 22 23 21 H 0.000000 22 O 4.565855 0.000000 23 O 2.929569 4.444315 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): 1.1084345 0.6916588 0.5794055 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9145742211 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) = -0.920393656219E-01 A.U. after 11 cycles Convg = 0.6747D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=8.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000862968 -0.000001050 0.000467510 2 6 0.000654144 0.000003483 0.000344312 3 6 0.000368730 -0.000002104 0.000171082 4 6 0.000368765 0.000002115 0.000171103 5 6 0.000654186 -0.000003469 0.000344326 6 6 0.000862986 0.000001064 0.000467513 7 1 0.000086780 0.000000730 0.000050045 8 1 0.000056161 0.000000321 0.000029841 9 1 0.000033923 0.000001407 -0.000009203 10 1 0.000033926 -0.000001401 -0.000009197 11 1 0.000056167 -0.000000319 0.000029843 12 1 0.000086783 -0.000000728 0.000050045 13 1 0.000008550 -0.000000541 0.000021840 14 1 0.000008542 0.000000537 0.000021837 15 6 -0.000437669 -0.000007968 -0.000230596 16 8 0.000226280 -0.000000009 0.000185791 17 6 -0.000437656 0.000007956 -0.000230585 18 6 -0.001440506 -0.000012411 -0.000844699 19 6 -0.001440517 0.000012406 -0.000844709 20 1 -0.000183297 0.000013331 -0.000086666 21 1 -0.000183301 -0.000013332 -0.000086667 22 8 -0.000122962 0.000023580 -0.000006375 23 8 -0.000122983 -0.000023598 -0.000006392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440517 RMS 0.000373946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.34726 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517314 -0.724068 -0.557517 2 6 0 1.936345 -1.408913 0.440345 3 6 0 1.251872 -0.760881 1.584042 4 6 0 1.251873 0.760912 1.584041 5 6 0 1.936304 1.408941 0.440317 6 6 0 2.517287 0.724093 -0.557535 7 1 0 3.021751 -1.231244 -1.393221 8 1 0 1.941370 -2.510365 0.459680 9 1 0 0.184789 -1.126126 1.602823 10 1 0 0.184791 1.126157 1.602864 11 1 0 1.941290 2.510394 0.459627 12 1 0 3.021697 1.231267 -1.393256 13 1 0 1.730145 1.129890 2.533105 14 1 0 1.730104 -1.129857 2.533127 15 6 0 -1.583511 1.136804 -0.359839 16 8 0 -2.042109 -0.000014 0.336899 17 6 0 -1.583513 -1.136827 -0.359849 18 6 0 -0.807122 -0.674543 -1.553161 19 6 0 -0.807121 0.674528 -1.553156 20 1 0 -0.344700 -1.379875 -2.244247 21 1 0 -0.344697 1.379865 -2.244236 22 8 0 -1.877542 -2.222147 0.105893 23 8 0 -1.877538 2.222121 0.105911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342485 0.000000 3 C 2.487765 1.482056 0.000000 4 C 2.897029 2.546504 1.521794 0.000000 5 C 2.425484 2.817854 2.546504 1.482056 0.000000 6 C 1.448161 2.425484 2.897029 2.487765 1.342485 7 H 1.100039 2.138139 3.495398 3.995653 3.392732 8 H 2.134774 1.101633 2.190956 3.527158 3.919357 9 H 3.204589 2.121149 1.128017 2.167933 3.293294 10 H 3.678483 3.293322 2.167932 1.128017 2.121151 11 H 3.439204 3.919357 3.527159 2.190956 1.101633 12 H 2.185451 3.392733 3.995653 3.495398 2.138139 13 H 3.689003 3.296617 2.168982 1.124994 2.121352 14 H 3.215034 2.121354 1.124994 2.168981 3.296645 15 C 4.507625 4.417053 3.926739 3.458232 3.619863 16 O 4.702400 4.221824 3.603414 3.603427 4.221803 17 C 4.126284 3.619909 3.458245 3.926772 4.417048 18 C 3.470682 3.469867 3.753526 4.017714 3.980107 19 C 3.741554 3.980123 4.017694 3.753521 3.469824 20 H 3.386187 3.522932 4.193804 4.667741 4.493035 21 H 3.932258 4.493040 4.667712 4.193786 3.522873 22 O 4.690321 3.913943 3.756788 4.569114 5.276558 23 O 5.332437 5.276548 4.569068 3.756756 3.913883 6 7 8 9 10 6 C 0.000000 7 H 2.185451 0.000000 8 H 3.439204 2.497322 0.000000 9 H 3.678451 4.127431 2.511667 0.000000 10 H 3.204609 4.752074 4.197228 2.252282 0.000000 11 H 2.134774 4.312806 5.020759 4.197197 2.511651 12 H 1.100039 2.462511 4.312806 4.752035 4.127447 13 H 3.215015 4.760172 4.194659 2.888452 1.803740 14 H 3.689035 4.134590 2.499923 1.803740 2.888422 15 C 4.126252 5.280527 5.137921 3.478473 2.641820 16 O 4.702386 5.491076 4.710100 2.798172 2.798216 17 C 4.507623 4.720724 3.870792 2.641796 3.478539 18 C 3.741544 3.872437 3.869881 3.338870 3.766551 19 C 3.470649 4.279931 4.663609 3.766489 3.338910 20 H 3.932257 3.475533 3.716900 3.891619 4.621777 21 H 3.386141 4.344547 5.260337 4.621710 3.891645 22 O 5.332447 5.218458 3.846079 2.774036 4.207764 23 O 4.690281 6.178686 6.091439 4.207694 2.774023 11 12 13 14 15 11 H 0.000000 12 H 2.497322 0.000000 13 H 2.499938 4.134574 0.000000 14 H 4.194691 4.760211 2.259747 0.000000 15 C 3.870723 4.720680 4.398805 4.948439 0.000000 16 O 4.710061 5.491049 4.508869 4.508830 1.410004 17 C 5.137897 5.280508 4.948486 4.398797 2.273630 18 C 4.663572 4.279899 5.137244 4.831416 2.303861 19 C 3.869813 3.872386 4.831418 5.137219 1.496825 20 H 5.260311 4.344523 5.781608 5.214463 3.379248 21 H 3.716813 3.475465 5.214445 5.781582 2.268191 22 O 6.091432 6.178678 5.490257 4.483266 3.403808 23 O 3.845993 5.218410 4.483259 5.490192 1.217082 16 17 18 19 20 16 O 0.000000 17 C 1.410004 0.000000 18 C 2.356377 1.496825 0.000000 19 C 2.356377 2.303861 1.349072 0.000000 20 H 3.383420 2.268190 1.090379 2.216306 0.000000 21 H 3.383420 3.379248 2.216306 1.090379 2.759740 22 O 2.240161 1.217082 2.508653 3.505563 2.929537 23 O 2.240161 3.403808 3.505563 2.508653 4.565875 21 22 23 21 H 0.000000 22 O 4.565874 0.000000 23 O 2.929537 4.444268 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): 1.1070292 0.6871949 0.5766583 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4666398152 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) = -0.922848577993E-01 A.U. after 11 cycles Convg = 0.6116D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000828227 -0.000001630 0.000449586 2 6 0.000610444 0.000004064 0.000319380 3 6 0.000326623 -0.000002309 0.000146313 4 6 0.000326659 0.000002320 0.000146337 5 6 0.000610487 -0.000004051 0.000319394 6 6 0.000828241 0.000001642 0.000449586 7 1 0.000084023 0.000000819 0.000049081 8 1 0.000051967 0.000000331 0.000027495 9 1 0.000030706 0.000001371 -0.000010932 10 1 0.000030709 -0.000001365 -0.000010927 11 1 0.000051973 -0.000000330 0.000027496 12 1 0.000084026 -0.000000818 0.000049081 13 1 0.000005153 -0.000000643 0.000019309 14 1 0.000005145 0.000000640 0.000019305 15 6 -0.000407897 -0.000007866 -0.000215489 16 8 0.000239368 -0.000000009 0.000174165 17 6 -0.000407885 0.000007855 -0.000215480 18 6 -0.001374858 -0.000012410 -0.000789831 19 6 -0.001374868 0.000012407 -0.000789838 20 1 -0.000175460 0.000013446 -0.000079564 21 1 -0.000175463 -0.000013448 -0.000079565 22 8 -0.000098649 0.000024045 -0.000002441 23 8 -0.000098671 -0.000024062 -0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374868 RMS 0.000354018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.61260 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528158 -0.724059 -0.551656 2 6 0 1.944229 -1.408900 0.444453 3 6 0 1.255971 -0.760879 1.585857 4 6 0 1.255973 0.760910 1.585856 5 6 0 1.944188 1.408928 0.444426 6 6 0 2.528131 0.724084 -0.551674 7 1 0 3.035110 -1.231224 -1.385837 8 1 0 1.949336 -2.510340 0.463872 9 1 0 0.188792 -1.126037 1.600948 10 1 0 0.188795 1.126068 1.600990 11 1 0 1.949257 2.510369 0.463818 12 1 0 3.035056 1.231248 -1.385872 13 1 0 1.730991 1.129904 2.536542 14 1 0 1.730950 -1.129872 2.536564 15 6 0 -1.588872 1.136795 -0.362470 16 8 0 -2.040002 -0.000014 0.339115 17 6 0 -1.588874 -1.136818 -0.362480 18 6 0 -0.824798 -0.674531 -1.563751 19 6 0 -0.824797 0.674515 -1.563746 20 1 0 -0.369920 -1.379925 -2.259768 21 1 0 -0.369918 1.379914 -2.259756 22 8 0 -1.878498 -2.222125 0.106013 23 8 0 -1.878494 2.222098 0.106032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342466 0.000000 3 C 2.487725 1.482036 0.000000 4 C 2.896989 2.546482 1.521789 0.000000 5 C 2.425456 2.817829 2.546482 1.482036 0.000000 6 C 1.448143 2.425456 2.896989 2.487725 1.342466 7 H 1.100034 2.138119 3.495357 3.995608 3.392695 8 H 2.134744 1.101623 2.190940 3.527135 3.919321 9 H 3.204360 2.121097 1.128025 2.167872 3.293176 10 H 3.678244 3.293204 2.167871 1.128025 2.121098 11 H 3.439163 3.919321 3.527135 2.190940 1.101623 12 H 2.185426 3.392695 3.995608 3.495358 2.138119 13 H 3.689122 3.296640 2.168988 1.124991 2.121382 14 H 3.215171 2.121384 1.124991 2.168987 3.296668 15 C 4.522001 4.428825 3.935769 3.468487 3.634233 16 O 4.710180 4.227310 3.605097 3.605110 4.227290 17 C 4.141993 3.634279 3.468499 3.935802 4.428820 18 C 3.502728 3.498527 3.775856 4.038579 4.005104 19 C 3.771292 4.005120 4.038558 3.775852 3.498484 20 H 3.427340 3.559345 4.220849 4.692070 4.521666 21 H 3.967764 4.521671 4.692041 4.220832 3.559287 22 O 4.700569 3.922897 3.761659 4.573111 5.283182 23 O 5.341440 5.283171 4.573064 3.761627 3.922838 6 7 8 9 10 6 C 0.000000 7 H 2.185426 0.000000 8 H 3.439163 2.497292 0.000000 9 H 3.678211 4.127163 2.511723 0.000000 10 H 3.204379 4.751787 4.197143 2.252105 0.000000 11 H 2.134744 4.312751 5.020710 4.197112 2.511708 12 H 1.100034 2.462472 4.312751 4.751748 4.127180 13 H 3.215152 4.760327 4.194642 2.888423 1.803786 14 H 3.689155 4.134771 2.499887 1.803786 2.888392 15 C 4.141961 5.294903 5.148140 3.483605 2.648658 16 O 4.710166 5.499828 4.715095 2.797797 2.797843 17 C 4.522000 4.736813 3.884372 2.648633 3.483672 18 C 3.771281 3.903902 3.895801 3.353586 3.779565 19 C 3.502695 4.308408 4.685120 3.779502 3.353627 20 H 3.967763 3.518536 3.751666 3.909187 4.636551 21 H 3.427294 4.379040 5.284994 4.636484 3.909214 22 O 5.341450 5.229823 3.855314 2.776675 4.209401 23 O 4.700529 6.188265 6.097238 4.209329 2.776664 11 12 13 14 15 11 H 0.000000 12 H 2.497292 0.000000 13 H 2.499902 4.134755 0.000000 14 H 4.194674 4.760366 2.259776 0.000000 15 C 3.884303 4.736769 4.407472 4.956146 0.000000 16 O 4.715057 5.499801 4.508414 4.508374 1.409991 17 C 5.148117 5.294884 4.956194 4.407463 2.273612 18 C 4.685083 4.308376 5.157562 4.853016 2.303862 19 C 3.895734 3.903852 4.853019 5.157537 1.496855 20 H 5.284968 4.379016 5.806691 5.242230 3.379268 21 H 3.751580 3.518469 5.242214 5.806665 2.268182 22 O 6.097232 6.188257 5.492903 4.486503 3.403778 23 O 3.855229 5.229775 4.486497 5.492839 1.217070 16 17 18 19 20 16 O 0.000000 17 C 1.409991 0.000000 18 C 2.356394 1.496855 0.000000 19 C 2.356394 2.303862 1.349046 0.000000 20 H 3.383418 2.268182 1.090382 2.216322 0.000000 21 H 3.383418 3.379268 2.216322 1.090382 2.759839 22 O 2.240133 1.217070 2.508674 3.505554 2.929510 23 O 2.240133 3.403778 3.505554 2.508675 4.565892 21 22 23 21 H 0.000000 22 O 4.565892 0.000000 23 O 2.929510 4.444224 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): 1.1056970 0.6828265 0.5739447 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0294740702 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) = -0.925170857619E-01 A.U. after 11 cycles Convg = 0.5898D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.85D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791768 -0.000002191 0.000431050 2 6 0.000568786 0.000004645 0.000295869 3 6 0.000287888 -0.000002532 0.000123655 4 6 0.000287924 0.000002542 0.000123677 5 6 0.000568826 -0.000004633 0.000295881 6 6 0.000791784 0.000002202 0.000431050 7 1 0.000080939 0.000000914 0.000047969 8 1 0.000048068 0.000000351 0.000025332 9 1 0.000027805 0.000001352 -0.000012440 10 1 0.000027807 -0.000001347 -0.000012434 11 1 0.000048075 -0.000000350 0.000025334 12 1 0.000080942 -0.000000913 0.000047969 13 1 0.000002073 -0.000000744 0.000016902 14 1 0.000002065 0.000000741 0.000016899 15 6 -0.000379182 -0.000007726 -0.000201067 16 8 0.000249196 -0.000000010 0.000161417 17 6 -0.000379168 0.000007719 -0.000201056 18 6 -0.001308958 -0.000012396 -0.000735999 19 6 -0.001308973 0.000012392 -0.000736010 20 1 -0.000167611 0.000013542 -0.000072637 21 1 -0.000167614 -0.000013543 -0.000072637 22 8 -0.000076210 0.000024543 0.000000647 23 8 -0.000076230 -0.000024559 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308973 RMS 0.000334429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.87794 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539126 -0.724051 -0.545721 2 6 0 1.952001 -1.408888 0.448487 3 6 0 1.259785 -0.760877 1.587475 4 6 0 1.259787 0.760907 1.587475 5 6 0 1.951961 1.408916 0.448459 6 6 0 2.539100 0.724076 -0.545738 7 1 0 3.048754 -1.231207 -1.378270 8 1 0 1.957140 -2.510317 0.467963 9 1 0 0.192522 -1.125953 1.598735 10 1 0 0.192526 1.125986 1.598778 11 1 0 1.957062 2.510346 0.467909 12 1 0 3.048701 1.231231 -1.378305 13 1 0 1.731412 1.129914 2.539842 14 1 0 1.731369 -1.129883 2.539862 15 6 0 -1.594151 1.136787 -0.365057 16 8 0 -2.037686 -0.000014 0.341345 17 6 0 -1.594153 -1.136810 -0.365066 18 6 0 -0.842587 -0.674519 -1.574236 19 6 0 -0.842586 0.674504 -1.574231 20 1 0 -0.395320 -1.379969 -2.275117 21 1 0 -0.395318 1.379959 -2.275106 22 8 0 -1.879284 -2.222105 0.106176 23 8 0 -1.879280 2.222078 0.106194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342448 0.000000 3 C 2.487689 1.482018 0.000000 4 C 2.896952 2.546462 1.521784 0.000000 5 C 2.425429 2.817805 2.546462 1.482018 0.000000 6 C 1.448127 2.425429 2.896952 2.487689 1.342448 7 H 1.100030 2.138101 3.495320 3.995568 3.392660 8 H 2.134715 1.101613 2.190926 3.527112 3.919285 9 H 3.204180 2.121059 1.128032 2.167815 3.293072 10 H 3.678049 3.293100 2.167814 1.128032 2.121060 11 H 3.439123 3.919286 3.527112 2.190925 1.101613 12 H 2.185403 3.392660 3.995568 3.495320 2.138101 13 H 3.689212 3.296657 2.168992 1.124988 2.121406 14 H 3.215275 2.121409 1.124988 2.168991 3.296685 15 C 4.536445 4.440440 3.944421 3.478308 3.648393 16 O 4.717873 4.232495 3.606254 3.606268 4.232475 17 C 4.157764 3.648438 3.478319 3.944454 4.440436 18 C 3.535008 3.527099 3.797873 4.059167 4.030074 19 C 3.801285 4.030090 4.059146 3.797870 3.527057 20 H 3.468720 3.595660 4.247619 4.716179 4.550327 21 H 4.003573 4.550333 4.716151 4.247603 3.595604 22 O 4.710784 3.931570 3.766058 4.576721 5.289604 23 O 5.350419 5.289593 4.576674 3.766026 3.931512 6 7 8 9 10 6 C 0.000000 7 H 2.185403 0.000000 8 H 3.439123 2.497262 0.000000 9 H 3.678016 4.126948 2.511770 0.000000 10 H 3.204199 4.751548 4.197059 2.251939 0.000000 11 H 2.134715 4.312701 5.020663 4.197027 2.511754 12 H 1.100030 2.462438 4.312701 4.751509 4.126964 13 H 3.215255 4.760450 4.194630 2.888390 1.803825 14 H 3.689244 4.134916 2.499868 1.803825 2.888359 15 C 4.157733 5.309478 5.158193 3.488362 2.654991 16 O 4.717860 5.508610 4.719776 2.796891 2.796938 17 C 4.536444 4.753112 3.897709 2.654966 3.488431 18 C 3.801274 3.935840 3.921632 3.367936 3.792268 19 C 3.534976 4.337357 4.706602 3.792204 3.367978 20 H 4.003571 3.562038 3.786323 3.926426 4.651069 21 H 3.468675 4.414084 5.309683 4.651000 3.926455 22 O 5.350430 5.241280 3.864209 2.778788 4.210697 23 O 4.710744 6.197930 6.102832 4.210624 2.778778 11 12 13 14 15 11 H 0.000000 12 H 2.497262 0.000000 13 H 2.499883 4.134899 0.000000 14 H 4.194663 4.760489 2.259797 0.000000 15 C 3.897642 4.753069 4.415637 4.963409 0.000000 16 O 4.719739 5.508583 4.507353 4.507312 1.409980 17 C 5.158170 5.309459 4.963457 4.415626 2.273597 18 C 4.706565 4.337325 5.177556 4.874260 2.303865 19 C 3.921566 3.935790 4.874264 5.177530 1.496882 20 H 5.309656 4.414059 5.831495 5.269666 3.379288 21 H 3.786238 3.561971 5.269651 5.831469 2.268176 22 O 6.102827 6.197923 5.495078 4.489164 3.403750 23 O 3.864125 5.241232 4.489160 5.495013 1.217059 16 17 18 19 20 16 O 0.000000 17 C 1.409980 0.000000 18 C 2.356410 1.496882 0.000000 19 C 2.356410 2.303865 1.349023 0.000000 20 H 3.383418 2.268176 1.090386 2.216337 0.000000 21 H 3.383418 3.379288 2.216337 1.090386 2.759928 22 O 2.240107 1.217059 2.508694 3.505546 2.929488 23 O 2.240107 3.403750 3.505546 2.508694 4.565909 21 22 23 21 H 0.000000 22 O 4.565909 0.000000 23 O 2.929488 4.444182 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): 1.1044381 0.6785521 0.5712648 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6030239457 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) = -0.927362902444E-01 A.U. after 11 cycles Convg = 0.6421D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.81D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.84D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000754146 -0.000002735 0.000412137 2 6 0.000529035 0.000005229 0.000273655 3 6 0.000252273 -0.000002771 0.000102929 4 6 0.000252309 0.000002781 0.000102952 5 6 0.000529074 -0.000005219 0.000273666 6 6 0.000754163 0.000002745 0.000412138 7 1 0.000077619 0.000001015 0.000046752 8 1 0.000044440 0.000000378 0.000023334 9 1 0.000025191 0.000001354 -0.000013731 10 1 0.000025194 -0.000001348 -0.000013726 11 1 0.000044445 -0.000000377 0.000023335 12 1 0.000077621 -0.000001014 0.000046752 13 1 -0.000000705 -0.000000837 0.000014604 14 1 -0.000000713 0.000000834 0.000014600 15 6 -0.000351524 -0.000007569 -0.000187298 16 8 0.000256149 -0.000000007 0.000147936 17 6 -0.000351514 0.000007560 -0.000187291 18 6 -0.001243203 -0.000012387 -0.000683467 19 6 -0.001243209 0.000012384 -0.000683472 20 1 -0.000159809 0.000013630 -0.000065906 21 1 -0.000159811 -0.000013631 -0.000065907 22 8 -0.000055573 0.000025066 0.000003012 23 8 -0.000055599 -0.000025080 0.000002995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243209 RMS 0.000315243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.14329 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550207 -0.724043 -0.539714 2 6 0 1.959666 -1.408876 0.452449 3 6 0 1.263317 -0.760874 1.588899 4 6 0 1.263320 0.760905 1.588898 5 6 0 1.959627 1.408905 0.452422 6 6 0 2.550181 0.724069 -0.539731 7 1 0 3.062664 -1.231191 -1.370523 8 1 0 1.964796 -2.510295 0.471962 9 1 0 0.195987 -1.125874 1.596183 10 1 0 0.195991 1.125907 1.596226 11 1 0 1.964719 2.510324 0.471909 12 1 0 3.062611 1.231215 -1.370559 13 1 0 1.731407 1.129922 2.543004 14 1 0 1.731362 -1.129891 2.543024 15 6 0 -1.599347 1.136780 -0.367598 16 8 0 -2.035167 -0.000014 0.343579 17 6 0 -1.599349 -1.136804 -0.367608 18 6 0 -0.860483 -0.674509 -1.584609 19 6 0 -0.860483 0.674494 -1.584604 20 1 0 -0.420898 -1.380009 -2.290290 21 1 0 -0.420896 1.379998 -2.290279 22 8 0 -1.879898 -2.222086 0.106378 23 8 0 -1.879894 2.222059 0.106396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342431 0.000000 3 C 2.487656 1.482001 0.000000 4 C 2.896919 2.546442 1.521780 0.000000 5 C 2.425404 2.817781 2.546442 1.482001 0.000000 6 C 1.448112 2.425404 2.896919 2.487656 1.342431 7 H 1.100026 2.138084 3.495286 3.995531 3.392628 8 H 2.134687 1.101604 2.190911 3.527091 3.919252 9 H 3.204040 2.121033 1.128039 2.167761 3.292980 10 H 3.677892 3.293008 2.167760 1.128039 2.121035 11 H 3.439085 3.919252 3.527091 2.190911 1.101604 12 H 2.185382 3.392628 3.995531 3.495286 2.138084 13 H 3.689277 3.296668 2.168994 1.124987 2.121426 14 H 3.215352 2.121429 1.124987 2.168993 3.296696 15 C 4.550944 4.451901 3.952698 3.487697 3.662347 16 O 4.725471 4.237386 3.606900 3.606915 4.237367 17 C 4.173584 3.662391 3.487707 3.952732 4.451897 18 C 3.567502 3.555579 3.819574 4.079474 4.055013 19 C 3.831515 4.055029 4.079452 3.819571 3.555538 20 H 3.510309 3.631877 4.274109 4.740064 4.579017 21 H 4.039669 4.579023 4.740035 4.274094 3.631822 22 O 4.720952 3.939965 3.769987 4.579947 5.295827 23 O 5.359362 5.295815 4.579900 3.769957 3.939907 6 7 8 9 10 6 C 0.000000 7 H 2.185382 0.000000 8 H 3.439085 2.497233 0.000000 9 H 3.677859 4.126775 2.511808 0.000000 10 H 3.204060 4.751351 4.196976 2.251781 0.000000 11 H 2.134687 4.312653 5.020619 4.196944 2.511792 12 H 1.100026 2.462407 4.312653 4.751311 4.126792 13 H 3.215332 4.760546 4.194623 2.888356 1.803859 14 H 3.689310 4.135031 2.499861 1.803858 2.888324 15 C 4.173553 5.324237 5.168088 3.492744 2.660820 16 O 4.725458 5.517411 4.724161 2.795465 2.795513 17 C 4.550942 4.769603 3.910816 2.660793 3.492814 18 C 3.831504 3.968225 3.947378 3.381907 3.804649 19 C 3.567470 4.366755 4.728059 3.804583 3.381951 20 H 4.039667 3.606011 3.820879 3.943323 4.665316 21 H 3.510265 4.449657 5.334406 4.665246 3.943353 22 O 5.359373 5.252811 3.872774 2.780376 4.211652 23 O 4.720913 6.207665 6.108228 4.211579 2.780367 11 12 13 14 15 11 H 0.000000 12 H 2.497233 0.000000 13 H 2.499876 4.135013 0.000000 14 H 4.194656 4.760585 2.259813 0.000000 15 C 3.910750 4.769560 4.423299 4.970226 0.000000 16 O 4.724125 5.517385 4.505697 4.505655 1.409969 17 C 5.168066 5.324218 4.970275 4.423287 2.273584 18 C 4.728022 4.366723 5.197216 4.895140 2.303867 19 C 3.947313 3.968175 4.895146 5.197190 1.496907 20 H 5.334379 4.449632 5.856013 5.296764 3.379306 21 H 3.820795 3.605945 5.296751 5.855987 2.268172 22 O 6.108223 6.207658 5.496782 4.491250 3.403725 23 O 3.872692 5.252763 4.491248 5.496717 1.217049 16 17 18 19 20 16 O 0.000000 17 C 1.409969 0.000000 18 C 2.356424 1.496907 0.000000 19 C 2.356424 2.303867 1.349004 0.000000 20 H 3.383418 2.268172 1.090390 2.216351 0.000000 21 H 3.383418 3.379306 2.216351 1.090390 2.760007 22 O 2.240083 1.217049 2.508712 3.505539 2.929470 23 O 2.240083 3.403725 3.505539 2.508712 4.565924 21 22 23 21 H 0.000000 22 O 4.565924 0.000000 23 O 2.929470 4.444144 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): 1.1032532 0.6743708 0.5686189 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1872777071 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) = -0.929427625226E-01 A.U. after 11 cycles Convg = 0.6226D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.67D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.77D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715949 -0.000003269 0.000393116 2 6 0.000491101 0.000005824 0.000252639 3 6 0.000219574 -0.000003022 0.000083995 4 6 0.000219609 0.000003032 0.000084016 5 6 0.000491138 -0.000005814 0.000252649 6 6 0.000715965 0.000003277 0.000393117 7 1 0.000074115 0.000001122 0.000045458 8 1 0.000041027 0.000000410 0.000021470 9 1 0.000022851 0.000001365 -0.000014820 10 1 0.000022853 -0.000001360 -0.000014815 11 1 0.000041031 -0.000000409 0.000021470 12 1 0.000074117 -0.000001121 0.000045458 13 1 -0.000003201 -0.000000931 0.000012409 14 1 -0.000003208 0.000000928 0.000012405 15 6 -0.000324964 -0.000007381 -0.000174169 16 8 0.000260625 -0.000000007 0.000134057 17 6 -0.000324948 0.000007370 -0.000174160 18 6 -0.001178019 -0.000012381 -0.000632500 19 6 -0.001178032 0.000012379 -0.000632509 20 1 -0.000152105 0.000013717 -0.000059392 21 1 -0.000152108 -0.000013718 -0.000059393 22 8 -0.000036674 0.000025620 0.000004756 23 8 -0.000036695 -0.000025631 0.000004741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178032 RMS 0.000296544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.40863 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561388 -0.724036 -0.533637 2 6 0 1.967224 -1.408865 0.456343 3 6 0 1.266571 -0.760872 1.590127 4 6 0 1.266574 0.760903 1.590127 5 6 0 1.967186 1.408893 0.456315 6 6 0 2.561363 0.724062 -0.533654 7 1 0 3.076823 -1.231178 -1.362601 8 1 0 1.972310 -2.510274 0.475875 9 1 0 0.199187 -1.125798 1.593285 10 1 0 0.199192 1.125832 1.593330 11 1 0 1.972234 2.510303 0.475822 12 1 0 3.076770 1.231201 -1.362636 13 1 0 1.730975 1.129927 2.546028 14 1 0 1.730929 -1.129896 2.546048 15 6 0 -1.604459 1.136774 -0.370095 16 8 0 -2.032450 -0.000014 0.345811 17 6 0 -1.604460 -1.136798 -0.370104 18 6 0 -0.878484 -0.674501 -1.594865 19 6 0 -0.878483 0.674486 -1.594860 20 1 0 -0.446652 -1.380045 -2.305280 21 1 0 -0.446651 1.380034 -2.305269 22 8 0 -1.880335 -2.222068 0.106619 23 8 0 -1.880331 2.222041 0.106636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342416 0.000000 3 C 2.487626 1.481984 0.000000 4 C 2.896888 2.546423 1.521775 0.000000 5 C 2.425380 2.817758 2.546423 1.481984 0.000000 6 C 1.448098 2.425380 2.896888 2.487626 1.342416 7 H 1.100021 2.138069 3.495254 3.995496 3.392599 8 H 2.134660 1.101594 2.190898 3.527070 3.919220 9 H 3.203936 2.121019 1.128047 2.167710 3.292898 10 H 3.677767 3.292927 2.167709 1.128046 2.121021 11 H 3.439049 3.919220 3.527070 2.190898 1.101594 12 H 2.185363 3.392599 3.995496 3.495254 2.138069 13 H 3.689323 3.296675 2.168995 1.124986 2.121443 14 H 3.215407 2.121445 1.124986 2.168994 3.296703 15 C 4.565484 4.463205 3.960599 3.496653 3.676092 16 O 4.732967 4.241989 3.607044 3.607059 4.241970 17 C 4.189440 3.676135 3.496663 3.960634 4.463202 18 C 3.600191 3.583964 3.840950 4.099492 4.079915 19 C 3.861965 4.079930 4.099470 3.840948 3.583923 20 H 3.552094 3.667995 4.300314 4.763717 4.607732 21 H 4.076039 4.607738 4.763688 4.300300 3.667941 22 O 4.731060 3.948078 3.773448 4.582789 5.301847 23 O 5.368258 5.301835 4.582740 3.773418 3.948021 6 7 8 9 10 6 C 0.000000 7 H 2.185363 0.000000 8 H 3.439049 2.497205 0.000000 9 H 3.677734 4.126640 2.511841 0.000000 10 H 3.203956 4.751188 4.196895 2.251630 0.000000 11 H 2.134660 4.312609 5.020578 4.196862 2.511825 12 H 1.100021 2.462379 4.312609 4.751148 4.126657 13 H 3.215387 4.760620 4.194621 2.888319 1.803887 14 H 3.689356 4.135121 2.499865 1.803887 2.888287 15 C 4.189410 5.339163 5.177828 3.496747 2.666143 16 O 4.732954 5.526219 4.728257 2.793525 2.793575 17 C 4.565482 4.786269 3.923698 2.666114 3.496818 18 C 3.861954 4.001035 3.973040 3.395489 3.816697 19 C 3.600160 4.396583 4.749490 3.816630 3.395534 20 H 4.076036 3.650436 3.855336 3.959869 4.679283 21 H 3.552051 4.485746 5.359163 4.679212 3.959900 22 O 5.368268 5.264397 3.881016 2.781438 4.212265 23 O 4.731021 6.217455 6.113427 4.212190 2.781430 11 12 13 14 15 11 H 0.000000 12 H 2.497205 0.000000 13 H 2.499880 4.135104 0.000000 14 H 4.194654 4.760660 2.259823 0.000000 15 C 3.923632 4.786226 4.430456 4.976596 0.000000 16 O 4.728222 5.526193 4.503453 4.503410 1.409960 17 C 5.177807 5.339144 4.976645 4.430442 2.273572 18 C 4.749454 4.396551 5.216534 4.915647 2.303870 19 C 3.972976 4.000986 4.915654 5.216507 1.496930 20 H 5.359136 4.485720 5.880238 5.323516 3.379324 21 H 3.855253 3.650370 5.323504 5.880211 2.268169 22 O 6.113423 6.217449 5.498013 4.492759 3.403702 23 O 3.880934 5.264350 4.492759 5.497947 1.217038 16 17 18 19 20 16 O 0.000000 17 C 1.409960 0.000000 18 C 2.356436 1.496930 0.000000 19 C 2.356436 2.303870 1.348986 0.000000 20 H 3.383418 2.268169 1.090394 2.216364 0.000000 21 H 3.383418 3.379324 2.216364 1.090394 2.760079 22 O 2.240061 1.217038 2.508728 3.505533 2.929454 23 O 2.240061 3.403702 3.505533 2.508728 4.565938 21 22 23 21 H 0.000000 22 O 4.565938 0.000000 23 O 2.929454 4.444109 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): 1.1021428 0.6702821 0.5660074 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7822709034 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) = -0.931368516826E-01 A.U. after 11 cycles Convg = 0.7812D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.13D-07 Max=9.95D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677633 -0.000003799 0.000374197 2 6 0.000454973 0.000006433 0.000232770 3 6 0.000189594 -0.000003291 0.000066717 4 6 0.000189628 0.000003299 0.000066736 5 6 0.000455006 -0.000006424 0.000232779 6 6 0.000677649 0.000003806 0.000374196 7 1 0.000070503 0.000001236 0.000044129 8 1 0.000037824 0.000000446 0.000019733 9 1 0.000020764 0.000001392 -0.000015720 10 1 0.000020766 -0.000001387 -0.000015715 11 1 0.000037829 -0.000000446 0.000019734 12 1 0.000070504 -0.000001236 0.000044128 13 1 -0.000005432 -0.000001024 0.000010308 14 1 -0.000005440 0.000001021 0.000010304 15 6 -0.000299542 -0.000007175 -0.000161692 16 8 0.000263005 -0.000000006 0.000120078 17 6 -0.000299533 0.000007168 -0.000161686 18 6 -0.001113874 -0.000012394 -0.000583360 19 6 -0.001113878 0.000012392 -0.000583363 20 1 -0.000144549 0.000013812 -0.000053114 21 1 -0.000144550 -0.000013813 -0.000053114 22 8 -0.000019427 0.000026195 0.000005984 23 8 -0.000019454 -0.000026207 0.000005969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113878 RMS 0.000278420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.67397 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572661 -0.724029 -0.527491 2 6 0 1.974676 -1.408854 0.460169 3 6 0 1.269546 -0.760870 1.591160 4 6 0 1.269550 0.760901 1.591160 5 6 0 1.974638 1.408883 0.460142 6 6 0 2.572635 0.724055 -0.527509 7 1 0 3.091218 -1.231165 -1.354504 8 1 0 1.979687 -2.510255 0.479706 9 1 0 0.202126 -1.125725 1.590039 10 1 0 0.202131 1.125760 1.590085 11 1 0 1.979612 2.510284 0.479653 12 1 0 3.091166 1.231189 -1.354539 13 1 0 1.730113 1.129929 2.548913 14 1 0 1.730066 -1.129900 2.548933 15 6 0 -1.609483 1.136769 -0.372547 16 8 0 -2.029537 -0.000014 0.348035 17 6 0 -1.609484 -1.136793 -0.372555 18 6 0 -0.896583 -0.674493 -1.604997 19 6 0 -0.896582 0.674478 -1.604992 20 1 0 -0.472584 -1.380077 -2.320081 21 1 0 -0.472583 1.380067 -2.320071 22 8 0 -1.880592 -2.222052 0.106895 23 8 0 -1.880589 2.222025 0.106913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342402 0.000000 3 C 2.487599 1.481969 0.000000 4 C 2.896860 2.546406 1.521771 0.000000 5 C 2.425358 2.817736 2.546406 1.481969 0.000000 6 C 1.448084 2.425358 2.896860 2.487599 1.342402 7 H 1.100017 2.138055 3.495225 3.995465 3.392571 8 H 2.134634 1.101585 2.190885 3.527051 3.919189 9 H 3.203862 2.121014 1.128054 2.167661 3.292826 10 H 3.677671 3.292855 2.167660 1.128054 2.121016 11 H 3.439016 3.919189 3.527051 2.190885 1.101585 12 H 2.185345 3.392572 3.995465 3.495225 2.138055 13 H 3.689352 3.296678 2.168994 1.124985 2.121456 14 H 3.215444 2.121458 1.124985 2.168993 3.296707 15 C 4.580055 4.474350 3.968121 3.505174 3.689625 16 O 4.740355 4.246307 3.606689 3.606705 4.246289 17 C 4.205320 3.689668 3.505183 3.968156 4.474347 18 C 3.633060 3.612246 3.861993 4.119212 4.104773 19 C 3.892619 4.104788 4.119189 3.861993 3.612206 20 H 3.594064 3.704011 4.326227 4.787131 4.636467 21 H 4.112672 4.636474 4.787102 4.326213 3.703957 22 O 4.741095 3.955905 3.776435 4.585242 5.307661 23 O 5.377094 5.307649 4.585193 3.776406 3.955849 6 7 8 9 10 6 C 0.000000 7 H 2.185345 0.000000 8 H 3.439016 2.497178 0.000000 9 H 3.677637 4.126537 2.511869 0.000000 10 H 3.203882 4.751055 4.196815 2.251485 0.000000 11 H 2.134635 4.312567 5.020539 4.196782 2.511853 12 H 1.100017 2.462354 4.312568 4.751014 4.126554 13 H 3.215424 4.760676 4.194621 2.888280 1.803911 14 H 3.689385 4.135191 2.499878 1.803911 2.888248 15 C 4.205289 5.354245 5.187414 3.500364 2.670953 16 O 4.740342 5.535025 4.732073 2.791078 2.791129 17 C 4.580054 4.803096 3.936356 2.670923 3.500437 18 C 3.892608 4.034252 3.998617 3.408670 3.828399 19 C 3.633029 4.426824 4.770892 3.828331 3.408716 20 H 4.112670 3.695295 3.889697 3.976050 4.692959 21 H 3.594021 4.522337 5.383956 4.692887 3.976082 22 O 5.377104 5.276025 3.888933 2.781971 4.212534 23 O 4.741056 6.227288 6.118429 4.212457 2.781963 11 12 13 14 15 11 H 0.000000 12 H 2.497178 0.000000 13 H 2.499894 4.135174 0.000000 14 H 4.194655 4.760717 2.259829 0.000000 15 C 3.936291 4.803053 4.437102 4.982511 0.000000 16 O 4.732039 5.534999 4.500622 4.500578 1.409951 17 C 5.187393 5.354226 4.982562 4.437086 2.273563 18 C 4.770856 4.426793 5.235499 4.935769 2.303873 19 C 3.998553 4.034202 4.935777 5.235471 1.496951 20 H 5.383929 4.522311 5.904161 5.349912 3.379341 21 H 3.889615 3.695230 5.349901 5.904133 2.268168 22 O 6.118425 6.227282 5.498766 4.493684 3.403681 23 O 3.888853 5.275978 4.493685 5.498699 1.217029 16 17 18 19 20 16 O 0.000000 17 C 1.409951 0.000000 18 C 2.356447 1.496951 0.000000 19 C 2.356447 2.303873 1.348971 0.000000 20 H 3.383418 2.268168 1.090398 2.216376 0.000000 21 H 3.383418 3.379341 2.216376 1.090398 2.760144 22 O 2.240041 1.217029 2.508742 3.505527 2.929440 23 O 2.240041 3.403681 3.505527 2.508742 4.565952 21 22 23 21 H 0.000000 22 O 4.565952 0.000000 23 O 2.929440 4.444077 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): 1.1011081 0.6662859 0.5634311 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3880857885 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) = -0.933189656201E-01 A.U. after 11 cycles Convg = 0.7665D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.63D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639631 -0.000004326 0.000355579 2 6 0.000420657 0.000007066 0.000214026 3 6 0.000162175 -0.000003571 0.000050985 4 6 0.000162207 0.000003579 0.000051005 5 6 0.000420688 -0.000007058 0.000214033 6 6 0.000639646 0.000004331 0.000355578 7 1 0.000066831 0.000001356 0.000042788 8 1 0.000034814 0.000000487 0.000018110 9 1 0.000018918 0.000001428 -0.000016446 10 1 0.000018920 -0.000001423 -0.000016441 11 1 0.000034819 -0.000000486 0.000018110 12 1 0.000066833 -0.000001355 0.000042788 13 1 -0.000007418 -0.000001117 0.000008296 14 1 -0.000007425 0.000001114 0.000008292 15 6 -0.000275320 -0.000006951 -0.000149883 16 8 0.000263639 -0.000000006 0.000106236 17 6 -0.000275304 0.000006944 -0.000149875 18 6 -0.001051187 -0.000012423 -0.000536266 19 6 -0.001051197 0.000012421 -0.000536271 20 1 -0.000137186 0.000013918 -0.000047091 21 1 -0.000137188 -0.000013919 -0.000047091 22 8 -0.000003766 0.000026799 0.000006774 23 8 -0.000003787 -0.000026808 0.000006762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051197 RMS 0.000260956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.93932 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584016 -0.724023 -0.521277 2 6 0 1.982019 -1.408843 0.463928 3 6 0 1.272241 -0.760868 1.591993 4 6 0 1.272245 0.760899 1.591994 5 6 0 1.981981 1.408872 0.463901 6 6 0 2.583991 0.724049 -0.521295 7 1 0 3.105838 -1.231154 -1.346232 8 1 0 1.986930 -2.510236 0.483456 9 1 0 0.204803 -1.125655 1.586439 10 1 0 0.204809 1.125691 1.586486 11 1 0 1.986856 2.510266 0.483403 12 1 0 3.105786 1.231178 -1.346267 13 1 0 1.728818 1.129930 2.551655 14 1 0 1.728769 -1.129901 2.551674 15 6 0 -1.614415 1.136766 -0.374951 16 8 0 -2.026430 -0.000015 0.350248 17 6 0 -1.614416 -1.136790 -0.374960 18 6 0 -0.914777 -0.674487 -1.615000 19 6 0 -0.914777 0.674471 -1.614995 20 1 0 -0.498694 -1.380107 -2.334689 21 1 0 -0.498693 1.380097 -2.334679 22 8 0 -1.880665 -2.222038 0.107207 23 8 0 -1.880662 2.222010 0.107224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342389 0.000000 3 C 2.487574 1.481954 0.000000 4 C 2.896835 2.546389 1.521767 0.000000 5 C 2.425338 2.817716 2.546389 1.481954 0.000000 6 C 1.448072 2.425338 2.896835 2.487574 1.342389 7 H 1.100013 2.138042 3.495199 3.995436 3.392546 8 H 2.134610 1.101577 2.190873 3.527033 3.919160 9 H 3.203815 2.121019 1.128062 2.167614 3.292762 10 H 3.677599 3.292792 2.167613 1.128062 2.121021 11 H 3.438983 3.919160 3.527033 2.190873 1.101577 12 H 2.185329 3.392547 3.995436 3.495199 2.138042 13 H 3.689366 3.296678 2.168993 1.124985 2.121466 14 H 3.215465 2.121468 1.124985 2.168992 3.296708 15 C 4.594646 4.485330 3.975257 3.513255 3.702942 16 O 4.747626 4.250339 3.605837 3.605854 4.250322 17 C 4.221210 3.702984 3.513262 3.975292 4.485327 18 C 3.666093 3.640419 3.882695 4.138625 4.129579 19 C 3.923462 4.129594 4.138601 3.882695 3.640379 20 H 3.636208 3.739923 4.351839 4.810299 4.665218 21 H 4.149559 4.665225 4.810270 4.351826 3.739869 22 O 4.751043 3.963440 3.778944 4.587303 5.313263 23 O 5.385859 5.313251 4.587254 3.778916 3.963385 6 7 8 9 10 6 C 0.000000 7 H 2.185329 0.000000 8 H 3.438983 2.497152 0.000000 9 H 3.677565 4.126462 2.511894 0.000000 10 H 3.203836 4.750950 4.196737 2.251346 0.000000 11 H 2.134610 4.312529 5.020502 4.196703 2.511877 12 H 1.100013 2.462331 4.312529 4.750908 4.126480 13 H 3.215444 4.760717 4.194625 2.888240 1.803932 14 H 3.689400 4.135244 2.499899 1.803931 2.888207 15 C 4.221181 5.369471 5.196843 3.503592 2.675245 16 O 4.747613 5.543818 4.735612 2.788124 2.788176 17 C 4.594644 4.820070 3.948789 2.675214 3.503666 18 C 3.923452 4.067858 4.024103 3.421436 3.839743 19 C 3.666063 4.457464 4.792261 3.839674 3.421485 20 H 4.149556 3.740573 3.923960 3.991855 4.706332 21 H 3.636166 4.559419 5.408780 4.706258 3.991889 22 O 5.385869 5.287679 3.896526 2.781970 4.212453 23 O 4.751005 6.237151 6.123232 4.212375 2.781963 11 12 13 14 15 11 H 0.000000 12 H 2.497152 0.000000 13 H 2.499915 4.135226 0.000000 14 H 4.194659 4.760758 2.259832 0.000000 15 C 3.948725 4.820028 4.443228 4.987965 0.000000 16 O 4.735578 5.543793 4.497205 4.497159 1.409943 17 C 5.196822 5.369452 4.988016 4.443211 2.273555 18 C 4.792225 4.457432 5.254097 4.955493 2.303877 19 C 4.024039 4.067808 4.955503 5.254068 1.496970 20 H 5.408753 4.559393 5.927770 5.375941 3.379357 21 H 3.923879 3.740509 5.375933 5.927742 2.268166 22 O 6.123229 6.237145 5.499034 4.494018 3.403663 23 O 3.896446 5.287632 4.494021 5.498967 1.217019 16 17 18 19 20 16 O 0.000000 17 C 1.409943 0.000000 18 C 2.356456 1.496970 0.000000 19 C 2.356456 2.303877 1.348958 0.000000 20 H 3.383419 2.268166 1.090403 2.216388 0.000000 21 H 3.383419 3.379357 2.216388 1.090403 2.760204 22 O 2.240023 1.217019 2.508755 3.505522 2.929428 23 O 2.240023 3.403663 3.505522 2.508755 4.565964 21 22 23 21 H 0.000000 22 O 4.565964 0.000000 23 O 2.929428 4.444048 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): 1.1001502 0.6623825 0.5608908 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0048456142 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) = -0.934895670396E-01 A.U. after 11 cycles Convg = 0.7292D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-07 Max=9.35D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.10 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 0.000602303 -0.000004859 0.000337435 2 6 0.000388178 0.000007723 0.000196384 3 6 0.000137188 -0.000003864 0.000036709 4 6 0.000137217 0.000003871 0.000036729 5 6 0.000388206 -0.000007716 0.000196389 6 6 0.000602314 0.000004864 0.000337433 7 1 0.000063144 0.000001482 0.000041463 8 1 0.000031986 0.000000531 0.000016594 9 1 0.000017301 0.000001471 -0.000017012 10 1 0.000017301 -0.000001466 -0.000017008 11 1 0.000031991 -0.000000530 0.000016595 12 1 0.000063146 -0.000001482 0.000041463 13 1 -0.000009176 -0.000001212 0.000006371 14 1 -0.000009183 0.000001211 0.000006368 15 6 -0.000252332 -0.000006706 -0.000138753 16 8 0.000262842 -0.000000005 0.000092719 17 6 -0.000252326 0.000006701 -0.000138750 18 6 -0.000990371 -0.000012473 -0.000491411 19 6 -0.000990374 0.000012472 -0.000491413 20 1 -0.000130056 0.000014039 -0.000041336 21 1 -0.000130058 -0.000014040 -0.000041336 22 8 0.000010393 0.000027433 0.000007190 23 8 0.000010367 -0.000027442 0.000007177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990374 RMS 0.000244233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.20466 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595445 -0.724017 -0.514995 2 6 0 1.989250 -1.408834 0.467620 3 6 0 1.274654 -0.760866 1.592626 4 6 0 1.274659 0.760898 1.592627 5 6 0 1.989213 1.408862 0.467593 6 6 0 2.595421 0.724043 -0.515012 7 1 0 3.120673 -1.231143 -1.337783 8 1 0 1.994038 -2.510219 0.487128 9 1 0 0.207219 -1.125587 1.582480 10 1 0 0.207225 1.125624 1.582528 11 1 0 1.993965 2.510248 0.487076 12 1 0 3.120621 1.231167 -1.337819 13 1 0 1.727084 1.129930 2.554250 14 1 0 1.727034 -1.129901 2.554268 15 6 0 -1.619252 1.136762 -0.377309 16 8 0 -2.023130 -0.000015 0.352445 17 6 0 -1.619253 -1.136786 -0.377317 18 6 0 -0.933062 -0.674481 -1.624868 19 6 0 -0.933062 0.674465 -1.624863 20 1 0 -0.524981 -1.380135 -2.349099 21 1 0 -0.524981 1.380125 -2.349089 22 8 0 -1.880548 -2.222024 0.107553 23 8 0 -1.880545 2.221997 0.107570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342378 0.000000 3 C 2.487551 1.481940 0.000000 4 C 2.896812 2.546373 1.521764 0.000000 5 C 2.425319 2.817696 2.546373 1.481940 0.000000 6 C 1.448061 2.425319 2.896812 2.487551 1.342378 7 H 1.100010 2.138030 3.495174 3.995409 3.392523 8 H 2.134586 1.101568 2.190861 3.527015 3.919133 9 H 3.203793 2.121032 1.128071 2.167570 3.292706 10 H 3.677550 3.292736 2.167568 1.128070 2.121034 11 H 3.438953 3.919133 3.527015 2.190861 1.101568 12 H 2.185314 3.392524 3.995410 3.495174 2.138030 13 H 3.689368 3.296676 2.168991 1.124985 2.121474 14 H 3.215471 2.121476 1.124985 2.168990 3.296706 15 C 4.609245 4.496138 3.982001 3.520887 3.716035 16 O 4.754773 4.254084 3.604486 3.604504 4.254067 17 C 4.237100 3.716077 3.520894 3.982036 4.496135 18 C 3.699276 3.668473 3.903043 4.157718 4.154324 19 C 3.954482 4.154339 4.157694 3.903043 3.668433 20 H 3.678518 3.775724 4.377143 4.833211 4.693979 21 H 4.186690 4.693985 4.833182 4.377131 3.775671 22 O 4.760893 3.970675 3.780969 4.588965 5.318648 23 O 5.394542 5.318635 4.588915 3.780942 3.970621 6 7 8 9 10 6 C 0.000000 7 H 2.185314 0.000000 8 H 3.438953 2.497127 0.000000 9 H 3.677515 4.126415 2.511916 0.000000 10 H 3.203813 4.750868 4.196660 2.251212 0.000000 11 H 2.134586 4.312492 5.020467 4.196627 2.511899 12 H 1.100010 2.462311 4.312493 4.750827 4.126432 13 H 3.215451 4.760743 4.194632 2.888198 1.803949 14 H 3.689402 4.135280 2.499927 1.803949 2.888165 15 C 4.237071 5.384829 5.206111 3.506422 2.679012 16 O 4.754761 5.552590 4.738872 2.784664 2.784717 17 C 4.609243 4.837179 3.960992 2.678979 3.506497 18 C 3.954471 4.101836 4.049492 3.433777 3.850718 19 C 3.699245 4.488488 4.813589 3.850647 3.433826 20 H 4.186687 3.786259 3.958123 4.007272 4.719391 21 H 3.678476 4.596983 5.433633 4.719316 4.007307 22 O 5.394552 5.299345 3.903787 2.781430 4.212018 23 O 4.760855 6.247032 6.127832 4.211940 2.781424 11 12 13 14 15 11 H 0.000000 12 H 2.497127 0.000000 13 H 2.499943 4.135262 0.000000 14 H 4.194667 4.760785 2.259831 0.000000 15 C 3.960930 4.837137 4.448825 4.992949 0.000000 16 O 4.738839 5.552565 4.493197 4.493150 1.409936 17 C 5.206091 5.384810 4.993001 4.448807 2.273549 18 C 4.813553 4.488457 5.272315 4.974807 2.303880 19 C 4.049429 4.101787 4.974818 5.272285 1.496987 20 H 5.433605 4.596956 5.951055 5.401593 3.379373 21 H 3.958042 3.786195 5.401586 5.951027 2.268165 22 O 6.127829 6.247025 5.498812 4.493751 3.403647 23 O 3.903709 5.299298 4.493756 5.498744 1.217011 16 17 18 19 20 16 O 0.000000 17 C 1.409936 0.000000 18 C 2.356463 1.496987 0.000000 19 C 2.356463 2.303880 1.348946 0.000000 20 H 3.383419 2.268165 1.090408 2.216400 0.000000 21 H 3.383419 3.379373 2.216400 1.090408 2.760260 22 O 2.240006 1.217011 2.508765 3.505517 2.929416 23 O 2.240006 3.403647 3.505517 2.508765 4.565975 21 22 23 21 H 0.000000 22 O 4.565975 0.000000 23 O 2.929416 4.444021 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): 1.0992703 0.6585725 0.5583877 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6327044967 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) = -0.936491658776E-01 A.U. after 11 cycles Convg = 0.8657D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.49D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.68D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565933 -0.000005389 0.000319897 2 6 0.000357553 0.000008407 0.000179837 3 6 0.000114519 -0.000004171 0.000023810 4 6 0.000114547 0.000004176 0.000023828 5 6 0.000357580 -0.000008400 0.000179842 6 6 0.000565943 0.000005392 0.000319894 7 1 0.000059484 0.000001616 0.000040176 8 1 0.000029343 0.000000578 0.000015185 9 1 0.000015900 0.000001523 -0.000017430 10 1 0.000015900 -0.000001519 -0.000017425 11 1 0.000029346 -0.000000577 0.000015185 12 1 0.000059485 -0.000001616 0.000040174 13 1 -0.000010720 -0.000001310 0.000004530 14 1 -0.000010727 0.000001308 0.000004527 15 6 -0.000230645 -0.000006445 -0.000128334 16 8 0.000260890 -0.000000004 0.000079658 17 6 -0.000230634 0.000006439 -0.000128330 18 6 -0.000931752 -0.000012544 -0.000448928 19 6 -0.000931763 0.000012543 -0.000448935 20 1 -0.000123189 0.000014175 -0.000035859 21 1 -0.000123190 -0.000014176 -0.000035859 22 8 0.000023109 0.000028095 0.000007284 23 8 0.000023088 -0.000028102 0.000007273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931763 RMS 0.000228313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.47000 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606941 -0.724012 -0.508644 2 6 0 1.996366 -1.408824 0.471244 3 6 0 1.276783 -0.760864 1.593054 4 6 0 1.276789 0.760896 1.593055 5 6 0 1.996330 1.408853 0.471217 6 6 0 2.606916 0.724038 -0.508661 7 1 0 3.135712 -1.231134 -1.329157 8 1 0 2.001010 -2.510202 0.490722 9 1 0 0.209372 -1.125522 1.578158 10 1 0 0.209379 1.125560 1.578207 11 1 0 2.000938 2.510232 0.490669 12 1 0 3.135661 1.231158 -1.329193 13 1 0 1.724908 1.129928 2.556692 14 1 0 1.724857 -1.129900 2.556711 15 6 0 -1.623990 1.136760 -0.379617 16 8 0 -2.019636 -0.000015 0.354623 17 6 0 -1.623991 -1.136784 -0.379626 18 6 0 -0.951433 -0.674476 -1.634596 19 6 0 -0.951433 0.674460 -1.634591 20 1 0 -0.551446 -1.380161 -2.363306 21 1 0 -0.551445 1.380151 -2.363296 22 8 0 -1.880237 -2.222012 0.107932 23 8 0 -1.880234 2.221984 0.107949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342367 0.000000 3 C 2.487531 1.481927 0.000000 4 C 2.896790 2.546357 1.521760 0.000000 5 C 2.425302 2.817677 2.546357 1.481927 0.000000 6 C 1.448050 2.425302 2.896790 2.487531 1.342367 7 H 1.100006 2.138020 3.495152 3.995385 3.392502 8 H 2.134563 1.101560 2.190850 3.526998 3.919107 9 H 3.203793 2.121053 1.128080 2.167527 3.292657 10 H 3.677522 3.292688 2.167526 1.128080 2.121055 11 H 3.438925 3.919107 3.526999 2.190850 1.101560 12 H 2.185300 3.392502 3.995385 3.495152 2.138020 13 H 3.689358 3.296672 2.168989 1.124986 2.121479 14 H 3.215465 2.121482 1.124986 2.168987 3.296702 15 C 4.623840 4.506767 3.988345 3.528063 3.728897 16 O 4.761787 4.257537 3.602635 3.602654 4.257521 17 C 4.252976 3.728937 3.528069 3.988381 4.506764 18 C 3.732593 3.696398 3.923026 4.176481 4.178997 19 C 3.985663 4.179012 4.176457 3.923028 3.696359 20 H 3.720982 3.811409 4.402128 4.855858 4.722741 21 H 4.224055 4.722747 4.855828 4.402116 3.811358 22 O 4.770632 3.977602 3.782501 4.590222 5.323807 23 O 5.403131 5.323794 4.590172 3.782475 3.977549 6 7 8 9 10 6 C 0.000000 7 H 2.185300 0.000000 8 H 3.438925 2.497103 0.000000 9 H 3.677486 4.126391 2.511937 0.000000 10 H 3.203814 4.750810 4.196586 2.251082 0.000000 11 H 2.134563 4.312459 5.020434 4.196552 2.511919 12 H 1.100006 2.462292 4.312459 4.750768 4.126409 13 H 3.215444 4.760757 4.194641 2.888154 1.803963 14 H 3.689393 4.135302 2.499960 1.803962 2.888121 15 C 4.252947 5.400307 5.215214 3.508849 2.682246 16 O 4.761775 5.561329 4.741852 2.780697 2.780752 17 C 4.623839 4.854409 3.972961 2.682212 3.508925 18 C 3.985652 4.136172 4.074775 3.445678 3.861311 19 C 3.732563 4.519882 4.834869 3.861238 3.445729 20 H 4.224051 3.832337 3.992180 4.022290 4.732126 21 H 3.720941 4.635017 5.458507 4.732050 4.022327 22 O 5.403142 5.311008 3.910711 2.780345 4.211228 23 O 4.770594 6.256918 6.132224 4.211148 2.780340 11 12 13 14 15 11 H 0.000000 12 H 2.497103 0.000000 13 H 2.499976 4.135284 0.000000 14 H 4.194676 4.760799 2.259828 0.000000 15 C 3.972899 4.854367 4.453884 4.997454 0.000000 16 O 4.741820 5.561304 4.488596 4.488547 1.409930 17 C 5.215194 5.400288 4.997507 4.453863 2.273544 18 C 4.834833 4.519850 5.290140 4.993695 2.303884 19 C 4.074713 4.136123 4.993708 5.290109 1.497002 20 H 5.458479 4.634990 5.974003 5.426854 3.379388 21 H 3.992100 3.832273 5.426848 5.973974 2.268165 22 O 6.132221 6.256911 5.498091 4.492875 3.403633 23 O 3.910634 5.310962 4.492882 5.498022 1.217002 16 17 18 19 20 16 O 0.000000 17 C 1.409930 0.000000 18 C 2.356470 1.497002 0.000000 19 C 2.356470 2.303884 1.348936 0.000000 20 H 3.383419 2.268164 1.090412 2.216412 0.000000 21 H 3.383419 3.379388 2.216412 1.090412 2.760312 22 O 2.239991 1.217002 2.508775 3.505512 2.929405 23 O 2.239991 3.403633 3.505512 2.508775 4.565986 21 22 23 21 H 0.000000 22 O 4.565986 0.000000 23 O 2.929405 4.443996 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): 1.0984697 0.6548567 0.5559229 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2718319175 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) = -0.937983092965E-01 A.U. after 11 cycles Convg = 0.8571D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.42D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530750 -0.000005942 0.000303077 2 6 0.000328823 0.000009121 0.000164379 3 6 0.000094078 -0.000004486 0.000012235 4 6 0.000094105 0.000004491 0.000012251 5 6 0.000328845 -0.000009115 0.000164381 6 6 0.000530761 0.000005944 0.000303073 7 1 0.000055870 0.000001756 0.000038933 8 1 0.000026868 0.000000629 0.000013874 9 1 0.000014708 0.000001580 -0.000017711 10 1 0.000014708 -0.000001576 -0.000017706 11 1 0.000026873 -0.000000628 0.000013874 12 1 0.000055871 -0.000001756 0.000038933 13 1 -0.000012062 -0.000001411 0.000002775 14 1 -0.000012069 0.000001410 0.000002771 15 6 -0.000210284 -0.000006171 -0.000118620 16 8 0.000258007 -0.000000003 0.000067139 17 6 -0.000210277 0.000006165 -0.000118616 18 6 -0.000875623 -0.000012633 -0.000408920 19 6 -0.000875623 0.000012633 -0.000408919 20 1 -0.000116611 0.000014325 -0.000030670 21 1 -0.000116612 -0.000014326 -0.000030670 22 8 0.000034460 0.000028780 0.000007073 23 8 0.000034436 -0.000028786 0.000007063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875623 RMS 0.000213247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.73535 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618493 -0.724007 -0.502224 2 6 0 2.003363 -1.408815 0.474801 3 6 0 1.278627 -0.760862 1.593275 4 6 0 1.278633 0.760894 1.593277 5 6 0 2.003327 1.408844 0.474774 6 6 0 2.618469 0.724033 -0.502241 7 1 0 3.150944 -1.231125 -1.320351 8 1 0 2.007844 -2.510187 0.494238 9 1 0 0.211263 -1.125459 1.573471 10 1 0 0.211271 1.125497 1.573522 11 1 0 2.007772 2.510217 0.494185 12 1 0 3.150893 1.231149 -1.320388 13 1 0 1.722289 1.129925 2.558979 14 1 0 1.722236 -1.129898 2.558996 15 6 0 -1.628624 1.136758 -0.381876 16 8 0 -2.015947 -0.000015 0.356780 17 6 0 -1.628625 -1.136783 -0.381885 18 6 0 -0.969886 -0.674471 -1.644178 19 6 0 -0.969886 0.674456 -1.644174 20 1 0 -0.578086 -1.380186 -2.377302 21 1 0 -0.578086 1.380175 -2.377292 22 8 0 -1.879726 -2.222001 0.108343 23 8 0 -1.879724 2.221973 0.108360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342357 0.000000 3 C 2.487512 1.481915 0.000000 4 C 2.896771 2.546343 1.521756 0.000000 5 C 2.425285 2.817659 2.546343 1.481915 0.000000 6 C 1.448041 2.425285 2.896771 2.487512 1.342357 7 H 1.100003 2.138010 3.495131 3.995363 3.392483 8 H 2.134541 1.101552 2.190839 3.526983 3.919082 9 H 3.203815 2.121082 1.128090 2.167486 3.292616 10 H 3.677514 3.292647 2.167485 1.128090 2.121084 11 H 3.438898 3.919082 3.526983 2.190839 1.101553 12 H 2.185287 3.392483 3.995363 3.495131 2.138010 13 H 3.689337 3.296665 2.168985 1.124987 2.121483 14 H 3.215446 2.121485 1.124986 2.168984 3.296696 15 C 4.638420 4.517208 3.994283 3.534777 3.741517 16 O 4.768657 4.260693 3.600281 3.600301 4.260678 17 C 4.268826 3.741557 3.534782 3.994319 4.517206 18 C 3.766029 3.724184 3.942636 4.194905 4.203589 19 C 4.016990 4.203603 4.194880 3.942638 3.724145 20 H 3.763590 3.846972 4.426785 4.878230 4.751497 21 H 4.261641 4.751503 4.878199 4.426775 3.846921 22 O 4.780246 3.984212 3.783535 4.591070 5.328734 23 O 5.411615 5.328721 4.591019 3.783510 3.984159 6 7 8 9 10 6 C 0.000000 7 H 2.185287 0.000000 8 H 3.438898 2.497081 0.000000 9 H 3.677478 4.126391 2.511955 0.000000 10 H 3.203836 4.750774 4.196514 2.250956 0.000000 11 H 2.134541 4.312427 5.020404 4.196479 2.511937 12 H 1.100003 2.462275 4.312427 4.750731 4.126409 13 H 3.215425 4.760758 4.194653 2.888110 1.803973 14 H 3.689373 4.135311 2.499999 1.803973 2.888076 15 C 4.268797 5.415892 5.224144 3.510868 2.684944 16 O 4.768645 5.570025 4.744550 2.776225 2.776282 17 C 4.638418 4.871745 3.984687 2.684908 3.510946 18 C 4.016979 4.170847 4.099945 3.457133 3.871513 19 C 3.766000 4.551631 4.856092 3.871439 3.457186 20 H 4.261638 3.878793 4.026125 4.036901 4.744527 21 H 3.763549 4.673509 5.483397 4.744450 4.036939 22 O 5.411625 5.322654 3.917290 2.778712 4.210079 23 O 4.780209 6.266796 6.136402 4.209997 2.778708 11 12 13 14 15 11 H 0.000000 12 H 2.497081 0.000000 13 H 2.500016 4.135292 0.000000 14 H 4.194688 4.760801 2.259823 0.000000 15 C 3.984626 4.871704 4.458396 5.001472 0.000000 16 O 4.744519 5.570000 4.483397 4.483348 1.409924 17 C 5.224125 5.415873 5.001526 4.458374 2.273541 18 C 4.856056 4.551598 5.307559 5.012146 2.303887 19 C 4.099883 4.170799 5.012160 5.307528 1.497015 20 H 5.483369 4.673481 5.996603 5.451713 3.379402 21 H 4.026045 3.878729 5.451708 5.996574 2.268163 22 O 6.136399 6.266789 5.496866 4.491383 3.403621 23 O 3.917215 5.322609 4.491391 5.496797 1.216994 16 17 18 19 20 16 O 0.000000 17 C 1.409924 0.000000 18 C 2.356474 1.497015 0.000000 19 C 2.356474 2.303887 1.348927 0.000000 20 H 3.383419 2.268163 1.090417 2.216424 0.000000 21 H 3.383419 3.379402 2.216424 1.090417 2.760361 22 O 2.239978 1.216994 2.508783 3.505508 2.929395 23 O 2.239978 3.403621 3.505508 2.508783 4.565997 21 22 23 21 H 0.000000 22 O 4.565997 0.000000 23 O 2.929395 4.443974 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): 1.0977498 0.6512356 0.5534976 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9223897258 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) = -0.939375703211E-01 A.U. after 11 cycles Convg = 0.8755D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.35D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496918 -0.000006493 0.000287033 2 6 0.000301978 0.000009861 0.000150006 3 6 0.000075801 -0.000004814 0.000001935 4 6 0.000075822 0.000004819 0.000001949 5 6 0.000302000 -0.000009856 0.000150007 6 6 0.000496925 0.000006494 0.000287028 7 1 0.000052332 0.000001901 0.000037752 8 1 0.000024573 0.000000682 0.000012663 9 1 0.000013713 0.000001642 -0.000017860 10 1 0.000013713 -0.000001638 -0.000017856 11 1 0.000024576 -0.000000681 0.000012662 12 1 0.000052334 -0.000001901 0.000037751 13 1 -0.000013211 -0.000001515 0.000001107 14 1 -0.000013217 0.000001514 0.000001103 15 6 -0.000191279 -0.000005895 -0.000109626 16 8 0.000254369 -0.000000003 0.000055208 17 6 -0.000191269 0.000005889 -0.000109624 18 6 -0.000822176 -0.000012746 -0.000371417 19 6 -0.000822185 0.000012745 -0.000371422 20 1 -0.000110339 0.000014490 -0.000025770 21 1 -0.000110340 -0.000014490 -0.000025770 22 8 0.000044492 0.000029479 0.000006576 23 8 0.000044472 -0.000029484 0.000006567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822185 RMS 0.000199063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.00069 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630093 -0.724003 -0.495734 2 6 0 2.010237 -1.408807 0.478289 3 6 0 1.280184 -0.760860 1.593289 4 6 0 1.280191 0.760892 1.593291 5 6 0 2.010201 1.408836 0.478262 6 6 0 2.630069 0.724029 -0.495752 7 1 0 3.166356 -1.231117 -1.311366 8 1 0 2.014535 -2.510173 0.497676 9 1 0 0.212895 -1.125398 1.568420 10 1 0 0.212903 1.125437 1.568472 11 1 0 2.014464 2.510202 0.497623 12 1 0 3.166305 1.231141 -1.311403 13 1 0 1.719226 1.129921 2.561105 14 1 0 1.719172 -1.129894 2.561122 15 6 0 -1.633151 1.136758 -0.384086 16 8 0 -2.012064 -0.000015 0.358913 17 6 0 -1.633151 -1.136782 -0.384094 18 6 0 -0.988415 -0.674467 -1.653610 19 6 0 -0.988415 0.674452 -1.653605 20 1 0 -0.604901 -1.380209 -2.391083 21 1 0 -0.604901 1.380199 -2.391073 22 8 0 -1.879012 -2.221991 0.108784 23 8 0 -1.879010 2.221963 0.108801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342349 0.000000 3 C 2.487495 1.481903 0.000000 4 C 2.896753 2.546329 1.521753 0.000000 5 C 2.425270 2.817643 2.546329 1.481903 0.000000 6 C 1.448032 2.425270 2.896753 2.487495 1.342349 7 H 1.099999 2.138002 3.495112 3.995342 3.392465 8 H 2.134520 1.101545 2.190829 3.526968 3.919059 9 H 3.203857 2.121119 1.128101 2.167448 3.292582 10 H 3.677524 3.292613 2.167446 1.128101 2.121121 11 H 3.438872 3.919059 3.526968 2.190829 1.101545 12 H 2.185275 3.392465 3.995342 3.495112 2.138002 13 H 3.689306 3.296657 2.168981 1.124988 2.121484 14 H 3.215415 2.121486 1.124987 2.168980 3.296688 15 C 4.652971 4.527456 3.999810 3.541024 3.753889 16 O 4.775374 4.263549 3.597425 3.597445 4.263534 17 C 4.284635 3.753928 3.541028 3.999847 4.527454 18 C 3.799570 3.751821 3.961863 4.212979 4.228088 19 C 4.048449 4.228103 4.212954 3.961866 3.751783 20 H 3.806328 3.882404 4.451107 4.900318 4.780237 21 H 4.299437 4.780244 4.900288 4.451097 3.882353 22 O 4.789722 3.990496 3.784069 4.591505 5.333422 23 O 5.419981 5.333409 4.591454 3.784044 3.990444 6 7 8 9 10 6 C 0.000000 7 H 2.185275 0.000000 8 H 3.438872 2.497060 0.000000 9 H 3.677488 4.126413 2.511972 0.000000 10 H 3.203879 4.750758 4.196444 2.250835 0.000000 11 H 2.134521 4.312397 5.020375 4.196409 2.511954 12 H 1.099999 2.462259 4.312397 4.750715 4.126431 13 H 3.215394 4.760748 4.194666 2.888064 1.803981 14 H 3.689342 4.135306 2.500044 1.803981 2.888030 15 C 4.284606 5.431570 5.232897 3.512479 2.687103 16 O 4.775362 5.578663 4.746962 2.771252 2.771309 17 C 4.652970 4.889172 3.996165 2.687067 3.512558 18 C 4.048438 4.205843 4.124991 3.468135 3.881319 19 C 3.799540 4.583716 4.877249 3.881244 3.468189 20 H 4.299433 3.925608 4.059950 4.051097 4.756589 21 H 3.806288 4.712443 5.508294 4.756511 4.051136 22 O 5.419991 5.334267 3.923518 2.776532 4.208571 23 O 4.789685 6.276652 6.140361 4.208489 2.776529 11 12 13 14 15 11 H 0.000000 12 H 2.497060 0.000000 13 H 2.500060 4.135287 0.000000 14 H 4.194702 4.760791 2.259814 0.000000 15 C 3.996105 4.889131 4.462356 5.005000 0.000000 16 O 4.746931 5.578638 4.477603 4.477552 1.409919 17 C 5.232878 5.431551 5.005054 4.462333 2.273539 18 C 4.877213 4.583683 5.324561 5.030149 2.303891 19 C 4.124930 4.205794 5.030164 5.324529 1.497027 20 H 5.508266 4.712415 6.018844 5.476158 3.379416 21 H 4.059870 3.925545 5.476155 6.018813 2.268162 22 O 6.140359 6.276646 5.495134 4.489272 3.403610 23 O 3.923444 5.334221 4.489282 5.495065 1.216986 16 17 18 19 20 16 O 0.000000 17 C 1.409920 0.000000 18 C 2.356478 1.497027 0.000000 19 C 2.356478 2.303891 1.348920 0.000000 20 H 3.383418 2.268162 1.090422 2.216436 0.000000 21 H 3.383418 3.379416 2.216436 1.090422 2.760408 22 O 2.239965 1.216986 2.508790 3.505505 2.929384 23 O 2.239965 3.403610 3.505505 2.508790 4.566007 21 22 23 21 H 0.000000 22 O 4.566007 0.000000 23 O 2.929384 4.443954 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): 1.0971115 0.6477098 0.5511128 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5845066051 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) = -0.940675360504E-01 A.U. after 11 cycles Convg = 0.8430D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464543 -0.000007062 0.000271815 2 6 0.000277037 0.000010619 0.000136705 3 6 0.000059619 -0.000005143 -0.000007118 4 6 0.000059639 0.000005146 -0.000007106 5 6 0.000277056 -0.000010616 0.000136705 6 6 0.000464551 0.000007063 0.000271810 7 1 0.000048882 0.000002052 0.000036628 8 1 0.000022444 0.000000737 0.000011545 9 1 0.000012906 0.000001708 -0.000017884 10 1 0.000012905 -0.000001704 -0.000017881 11 1 0.000022447 -0.000000737 0.000011545 12 1 0.000048883 -0.000002052 0.000036627 13 1 -0.000014170 -0.000001618 -0.000000472 14 1 -0.000014175 0.000001617 -0.000000476 15 6 -0.000173642 -0.000005598 -0.000101365 16 8 0.000250113 -0.000000003 0.000043872 17 6 -0.000173635 0.000005594 -0.000101362 18 6 -0.000771567 -0.000012869 -0.000336440 19 6 -0.000771566 0.000012870 -0.000336439 20 1 -0.000104383 0.000014666 -0.000021161 21 1 -0.000104383 -0.000014667 -0.000021160 22 8 0.000053258 0.000030200 0.000005810 23 8 0.000053237 -0.000030204 0.000005803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771567 RMS 0.000185777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.26603 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641729 -0.723999 -0.489177 2 6 0 2.016983 -1.408799 0.481710 3 6 0 1.281459 -0.760859 1.593096 4 6 0 1.281466 0.760891 1.593098 5 6 0 2.016948 1.408828 0.481683 6 6 0 2.641705 0.724025 -0.489194 7 1 0 3.181933 -1.231110 -1.302202 8 1 0 2.021083 -2.510159 0.501037 9 1 0 0.214273 -1.125339 1.563012 10 1 0 0.214282 1.125380 1.563064 11 1 0 2.021012 2.510189 0.500984 12 1 0 3.181882 1.231134 -1.302239 13 1 0 1.715727 1.129915 2.563067 14 1 0 1.715671 -1.129889 2.563084 15 6 0 -1.637567 1.136757 -0.386245 16 8 0 -2.007984 -0.000015 0.361017 17 6 0 -1.637567 -1.136782 -0.386254 18 6 0 -1.007017 -0.674464 -1.662886 19 6 0 -1.007017 0.674449 -1.662881 20 1 0 -0.631886 -1.380231 -2.404642 21 1 0 -0.631887 1.380221 -2.404632 22 8 0 -1.878091 -2.221982 0.109252 23 8 0 -1.878090 2.221954 0.109269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342341 0.000000 3 C 2.487479 1.481891 0.000000 4 C 2.896737 2.546316 1.521750 0.000000 5 C 2.425257 2.817627 2.546316 1.481891 0.000000 6 C 1.448024 2.425257 2.896736 2.487479 1.342341 7 H 1.099996 2.137995 3.495095 3.995323 3.392448 8 H 2.134501 1.101537 2.190819 3.526953 3.919037 9 H 3.203919 2.121162 1.128113 2.167411 3.292554 10 H 3.677553 3.292586 2.167410 1.128112 2.121164 11 H 3.438848 3.919037 3.526953 2.190819 1.101538 12 H 2.185264 3.392448 3.995323 3.495095 2.137995 13 H 3.689264 3.296646 2.168976 1.124989 2.121483 14 H 3.215373 2.121485 1.124989 2.168975 3.296677 15 C 4.667481 4.537504 4.004928 3.546806 3.766006 16 O 4.781926 4.266099 3.594070 3.594090 4.266085 17 C 4.300390 3.766045 3.546809 4.004966 4.537502 18 C 3.833196 3.779301 3.980704 4.230701 4.252487 19 C 4.080023 4.252502 4.230676 3.980707 3.779263 20 H 3.849183 3.917698 4.475089 4.922118 4.808955 21 H 4.337427 4.808962 4.922088 4.475080 3.917647 22 O 4.799046 3.996448 3.784103 4.591528 5.337866 23 O 5.428217 5.337853 4.591478 3.784079 3.996397 6 7 8 9 10 6 C 0.000000 7 H 2.185264 0.000000 8 H 3.438848 2.497041 0.000000 9 H 3.677516 4.126457 2.511987 0.000000 10 H 3.203941 4.750763 4.196376 2.250719 0.000000 11 H 2.134501 4.312370 5.020348 4.196341 2.511969 12 H 1.099996 2.462244 4.312370 4.750719 4.126475 13 H 3.215351 4.760725 4.194681 2.888017 1.803985 14 H 3.689301 4.135288 2.500092 1.803985 2.887983 15 C 4.300362 5.447325 5.241468 3.513686 2.688732 16 O 4.781914 5.587229 4.749085 2.765786 2.765844 17 C 4.667480 4.906673 4.007389 2.688694 3.513767 18 C 4.080012 4.241137 4.149906 3.478685 3.890728 19 C 3.833167 4.616118 4.898332 3.890652 3.478740 20 H 4.337423 3.972761 4.093648 4.064878 4.768310 21 H 3.849143 4.751802 5.533192 4.768230 4.064918 22 O 5.428228 5.345828 3.929389 2.773811 4.206711 23 O 4.799010 6.286472 6.144096 4.206628 2.773809 11 12 13 14 15 11 H 0.000000 12 H 2.497041 0.000000 13 H 2.500109 4.135269 0.000000 14 H 4.194718 4.760769 2.259803 0.000000 15 C 4.007330 4.906632 4.465766 5.008036 0.000000 16 O 4.749055 5.587205 4.471218 4.471165 1.409915 17 C 5.241449 5.447306 5.008092 4.465741 2.273539 18 C 4.898296 4.616085 5.341142 5.047699 2.303894 19 C 4.149845 4.241089 5.047714 5.341109 1.497037 20 H 5.533164 4.751773 6.040716 5.500182 3.379430 21 H 4.093569 3.972698 5.500180 6.040685 2.268161 22 O 6.144095 6.286465 5.492899 4.486545 3.403601 23 O 3.929315 5.345783 4.486557 5.492829 1.216979 16 17 18 19 20 16 O 0.000000 17 C 1.409916 0.000000 18 C 2.356481 1.497037 0.000000 19 C 2.356481 2.303894 1.348913 0.000000 20 H 3.383417 2.268160 1.090427 2.216448 0.000000 21 H 3.383417 3.379430 2.216448 1.090427 2.760452 22 O 2.239954 1.216979 2.508796 3.505501 2.929375 23 O 2.239954 3.403601 3.505501 2.508796 4.566016 21 22 23 21 H 0.000000 22 O 4.566016 0.000000 23 O 2.929375 4.443936 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): 1.0965557 0.6442792 0.5487693 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2582463744 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) = -0.941887960528E-01 A.U. after 11 cycles Convg = 0.8312D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.20D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433695 -0.000007627 0.000257422 2 6 0.000253973 0.000011390 0.000124468 3 6 0.000045493 -0.000005475 -0.000014946 4 6 0.000045510 0.000005478 -0.000014935 5 6 0.000253989 -0.000011387 0.000124466 6 6 0.000433702 0.000007627 0.000257417 7 1 0.000045532 0.000002205 0.000035562 8 1 0.000020482 0.000000794 0.000010522 9 1 0.000012274 0.000001773 -0.000017786 10 1 0.000012273 -0.000001771 -0.000017783 11 1 0.000020484 -0.000000793 0.000010522 12 1 0.000045533 -0.000002205 0.000035561 13 1 -0.000014942 -0.000001723 -0.000001952 14 1 -0.000014946 0.000001723 -0.000001956 15 6 -0.000157371 -0.000005294 -0.000093834 16 8 0.000245321 -0.000000002 0.000033110 17 6 -0.000157364 0.000005288 -0.000093834 18 6 -0.000723852 -0.000013010 -0.000303944 19 6 -0.000723860 0.000013010 -0.000303949 20 1 -0.000098746 0.000014849 -0.000016838 21 1 -0.000098748 -0.000014849 -0.000016840 22 8 0.000060793 0.000030937 0.000004776 23 8 0.000060776 -0.000030940 0.000004770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723860 RMS 0.000173383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.53138 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.653390 -0.723995 -0.482551 2 6 0 2.023601 -1.408791 0.485064 3 6 0 1.282459 -0.760857 1.592700 4 6 0 1.282466 0.760889 1.592703 5 6 0 2.023566 1.408821 0.485037 6 6 0 2.653367 0.724021 -0.482569 7 1 0 3.197654 -1.231103 -1.292862 8 1 0 2.027484 -2.510147 0.504321 9 1 0 0.215405 -1.125283 1.557256 10 1 0 0.215415 1.125324 1.557310 11 1 0 2.027415 2.510176 0.504268 12 1 0 3.197604 1.231127 -1.292899 13 1 0 1.711803 1.129908 2.564865 14 1 0 1.711746 -1.129882 2.564881 15 6 0 -1.641871 1.136758 -0.388357 16 8 0 -2.003710 -0.000015 0.363090 17 6 0 -1.641871 -1.136782 -0.388365 18 6 0 -1.025687 -0.674461 -1.672003 19 6 0 -1.025687 0.674446 -1.671998 20 1 0 -0.659040 -1.380252 -2.417973 21 1 0 -0.659041 1.380242 -2.417964 22 8 0 -1.876962 -2.221973 0.109743 23 8 0 -1.876962 2.221945 0.109760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342333 0.000000 3 C 2.487464 1.481880 0.000000 4 C 2.896721 2.546303 1.521746 0.000000 5 C 2.425244 2.817612 2.546303 1.481880 0.000000 6 C 1.448017 2.425244 2.896721 2.487465 1.342333 7 H 1.099993 2.137989 3.495079 3.995305 3.392433 8 H 2.134482 1.101530 2.190809 3.526939 3.919017 9 H 3.204000 2.121213 1.128125 2.167377 3.292534 10 H 3.677600 3.292566 2.167375 1.128125 2.121215 11 H 3.438826 3.919017 3.526940 2.190809 1.101530 12 H 2.185254 3.392433 3.995305 3.495079 2.137989 13 H 3.689212 3.296632 2.168970 1.124990 2.121479 14 H 3.215320 2.121482 1.124990 2.168969 3.296664 15 C 4.681938 4.547347 4.009642 3.552129 3.777865 16 O 4.788303 4.268345 3.590227 3.590248 4.268331 17 C 4.316078 3.777902 3.552132 4.009680 4.547345 18 C 3.866893 3.806617 3.999161 4.248071 4.276778 19 C 4.111695 4.276792 4.248045 3.999165 3.806580 20 H 3.892137 3.952847 4.498730 4.943628 4.837641 21 H 4.375596 4.837648 4.943597 4.498721 3.952797 22 O 4.808206 4.002065 3.783645 4.591147 5.342063 23 O 5.436312 5.342049 4.591096 3.783621 4.002015 6 7 8 9 10 6 C 0.000000 7 H 2.185254 0.000000 8 H 3.438826 2.497022 0.000000 9 H 3.677563 4.126522 2.512001 0.000000 10 H 3.204022 4.750787 4.196311 2.250607 0.000000 11 H 2.134482 4.312344 5.020323 4.196275 2.511983 12 H 1.099993 2.462230 4.312344 4.750743 4.126541 13 H 3.215298 4.760691 4.194698 2.887969 1.803987 14 H 3.689249 4.135257 2.500146 1.803986 2.887934 15 C 4.316050 5.463140 5.249852 3.514500 2.689843 16 O 4.788291 5.595708 4.750920 2.759844 2.759903 17 C 4.681936 4.924227 4.018356 2.689804 3.514581 18 C 4.111683 4.276705 4.174683 3.488791 3.899746 19 C 3.866864 4.648814 4.919335 3.899669 3.488847 20 H 4.375591 4.020226 4.127212 4.078249 4.779692 21 H 3.892097 4.791563 5.558083 4.779611 4.078290 22 O 5.436322 5.357319 3.934900 2.770564 4.204508 23 O 4.808170 6.296238 6.147607 4.204424 2.770562 11 12 13 14 15 11 H 0.000000 12 H 2.497022 0.000000 13 H 2.500162 4.135238 0.000000 14 H 4.194734 4.760736 2.259790 0.000000 15 C 4.018297 4.924187 4.468634 5.010590 0.000000 16 O 4.750891 5.595684 4.464256 4.464203 1.409912 17 C 5.249834 5.463121 5.010646 4.468608 2.273540 18 C 4.919299 4.648782 5.357298 5.064794 2.303898 19 C 4.174622 4.276657 5.064811 5.357265 1.497047 20 H 5.558054 4.791533 6.062217 5.523781 3.379443 21 H 4.127134 4.020163 5.523780 6.062186 2.268158 22 O 6.147605 6.296231 5.490170 4.483213 3.403593 23 O 3.934828 5.357274 4.483227 5.490099 1.216972 16 17 18 19 20 16 O 0.000000 17 C 1.409912 0.000000 18 C 2.356482 1.497047 0.000000 19 C 2.356482 2.303898 1.348908 0.000000 20 H 3.383416 2.268158 1.090432 2.216460 0.000000 21 H 3.383416 3.379443 2.216460 1.090432 2.760494 22 O 2.239944 1.216972 2.508801 3.505498 2.929365 23 O 2.239944 3.403593 3.505498 2.508801 4.566026 21 22 23 21 H 0.000000 22 O 4.566026 0.000000 23 O 2.929365 4.443919 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): 1.0960828 0.6409429 0.5464671 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.9435738683 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) = -0.943019316144E-01 A.U. after 11 cycles Convg = 0.8657D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.02D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.12D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404395 -0.000008186 0.000243835 2 6 0.000232765 0.000012156 0.000113277 3 6 0.000033369 -0.000005798 -0.000021558 4 6 0.000033382 0.000005801 -0.000021549 5 6 0.000232775 -0.000012154 0.000113272 6 6 0.000404401 0.000008185 0.000243830 7 1 0.000042292 0.000002357 0.000034545 8 1 0.000018683 0.000000851 0.000009590 9 1 0.000011802 0.000001840 -0.000017565 10 1 0.000011801 -0.000001838 -0.000017564 11 1 0.000018685 -0.000000851 0.000009590 12 1 0.000042293 -0.000002357 0.000034544 13 1 -0.000015524 -0.000001823 -0.000003327 14 1 -0.000015527 0.000001823 -0.000003330 15 6 -0.000142467 -0.000004984 -0.000087021 16 8 0.000240049 -0.000000002 0.000022894 17 6 -0.000142463 0.000004982 -0.000087018 18 6 -0.000679069 -0.000013159 -0.000273879 19 6 -0.000679064 0.000013160 -0.000273875 20 1 -0.000093428 0.000015037 -0.000012800 21 1 -0.000093427 -0.000015038 -0.000012799 22 8 0.000067148 0.000031672 0.000003456 23 8 0.000067129 -0.000031675 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679069 RMS 0.000161863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.79672 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.665063 -0.723992 -0.475859 2 6 0 2.030088 -1.408784 0.488354 3 6 0 1.283195 -0.760855 1.592109 4 6 0 1.283203 0.760888 1.592112 5 6 0 2.030054 1.408814 0.488327 6 6 0 2.665040 0.724018 -0.475877 7 1 0 3.213499 -1.231096 -1.283351 8 1 0 2.033740 -2.510135 0.507533 9 1 0 0.216307 -1.125230 1.551172 10 1 0 0.216316 1.125272 1.551226 11 1 0 2.033671 2.510165 0.507479 12 1 0 3.213449 1.231120 -1.283388 13 1 0 1.707477 1.129899 2.566499 14 1 0 1.707419 -1.129873 2.566515 15 6 0 -1.646062 1.136759 -0.390422 16 8 0 -1.999245 -0.000015 0.365125 17 6 0 -1.646062 -1.136783 -0.390430 18 6 0 -1.044423 -0.674459 -1.680957 19 6 0 -1.044423 0.674444 -1.680952 20 1 0 -0.686359 -1.380272 -2.431071 21 1 0 -0.686360 1.380263 -2.431061 22 8 0 -1.875626 -2.221966 0.110252 23 8 0 -1.875626 2.221938 0.110269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342327 0.000000 3 C 2.487451 1.481869 0.000000 4 C 2.896707 2.546291 1.521743 0.000000 5 C 2.425232 2.817598 2.546291 1.481869 0.000000 6 C 1.448010 2.425232 2.896707 2.487451 1.342327 7 H 1.099990 2.137983 3.495064 3.995289 3.392419 8 H 2.134464 1.101523 2.190800 3.526926 3.918997 9 H 3.204100 2.121270 1.128138 2.167345 3.292521 10 H 3.677664 3.292553 2.167343 1.128137 2.121272 11 H 3.438805 3.918997 3.526926 2.190799 1.101523 12 H 2.185244 3.392419 3.995289 3.495064 2.137983 13 H 3.689150 3.296616 2.168964 1.124992 2.121473 14 H 3.215255 2.121476 1.124992 2.168963 3.296649 15 C 4.696328 4.556986 4.013965 3.557009 3.789464 16 O 4.794494 4.270286 3.585914 3.585936 4.270273 17 C 4.331685 3.789502 3.557011 4.014003 4.556984 18 C 3.900641 3.833766 4.017242 4.265096 4.300956 19 C 4.143448 4.300971 4.265070 4.017246 3.833729 20 H 3.935174 3.987849 4.522035 4.964851 4.866290 21 H 4.413926 4.866298 4.964819 4.522027 3.987799 22 O 4.817190 4.007347 3.782710 4.590373 5.346011 23 O 5.444255 5.345998 4.590322 3.782688 4.007297 6 7 8 9 10 6 C 0.000000 7 H 2.185244 0.000000 8 H 3.438805 2.497005 0.000000 9 H 3.677627 4.126607 2.512013 0.000000 10 H 3.204122 4.750832 4.196249 2.250501 0.000000 11 H 2.134464 4.312319 5.020300 4.196213 2.511995 12 H 1.099990 2.462216 4.312319 4.750787 4.126626 13 H 3.215232 4.760645 4.194715 2.887920 1.803984 14 H 3.689187 4.135213 2.500203 1.803984 2.887885 15 C 4.331657 5.478996 5.258051 3.514939 2.690462 16 O 4.794483 5.604082 4.752468 2.753450 2.753510 17 C 4.696326 4.941815 4.029066 2.690422 3.515021 18 C 4.143437 4.312521 4.199319 3.498470 3.908389 19 C 3.900612 4.681781 4.940253 3.908311 3.498526 20 H 4.413920 4.067974 4.160640 4.091224 4.790748 21 H 3.935134 4.831701 5.582962 4.790666 4.091266 22 O 5.444265 5.368720 3.940054 2.766815 4.201979 23 O 4.817154 6.305935 6.150892 4.201895 2.766814 11 12 13 14 15 11 H 0.000000 12 H 2.497005 0.000000 13 H 2.500220 4.135194 0.000000 14 H 4.194752 4.760690 2.259773 0.000000 15 C 4.029008 4.941775 4.470979 5.012677 0.000000 16 O 4.752440 5.604058 4.456741 4.456687 1.409909 17 C 5.258033 5.478977 5.012734 4.470952 2.273542 18 C 4.940217 4.681748 5.373038 5.081442 2.303901 19 C 4.199258 4.312472 5.081460 5.373004 1.497055 20 H 5.582933 4.831671 6.083348 5.546958 3.379456 21 H 4.160561 4.067911 5.546958 6.083316 2.268156 22 O 6.150891 6.305927 5.486964 4.479298 3.403587 23 O 3.939982 5.368676 4.479313 5.486893 1.216965 16 17 18 19 20 16 O 0.000000 17 C 1.409909 0.000000 18 C 2.356483 1.497055 0.000000 19 C 2.356483 2.303901 1.348903 0.000000 20 H 3.383415 2.268156 1.090437 2.216472 0.000000 21 H 3.383415 3.379456 2.216472 1.090437 2.760535 22 O 2.239935 1.216965 2.508806 3.505496 2.929356 23 O 2.239935 3.403587 3.505496 2.508806 4.566035 21 22 23 21 H 0.000000 22 O 4.566035 0.000000 23 O 2.929356 4.443903 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): 1.0956925 0.6376990 0.5442059 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6403204830 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) = -0.944075061929E-01 A.U. after 11 cycles Convg = 0.8447D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=5.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.29D-04 Max=9.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.32D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.04D-07 Max=9.51D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.59D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376643 -0.000008727 0.000231021 2 6 0.000213359 0.000012898 0.000103108 3 6 0.000023205 -0.000006107 -0.000026970 4 6 0.000023213 0.000006110 -0.000026964 5 6 0.000213371 -0.000012897 0.000103103 6 6 0.000376646 0.000008726 0.000231016 7 1 0.000039166 0.000002505 0.000033562 8 1 0.000017040 0.000000907 0.000008744 9 1 0.000011471 0.000001900 -0.000017224 10 1 0.000011469 -0.000001899 -0.000017223 11 1 0.000017041 -0.000000906 0.000008743 12 1 0.000039167 -0.000002504 0.000033561 13 1 -0.000015915 -0.000001924 -0.000004583 14 1 -0.000015918 0.000001924 -0.000004585 15 6 -0.000128907 -0.000004672 -0.000080918 16 8 0.000234323 -0.000000001 0.000013174 17 6 -0.000128897 0.000004668 -0.000080916 18 6 -0.000637152 -0.000013319 -0.000246142 19 6 -0.000637166 0.000013320 -0.000246149 20 1 -0.000088417 0.000015228 -0.000009034 21 1 -0.000088418 -0.000015228 -0.000009035 22 8 0.000072343 0.000032411 0.000001857 23 8 0.000072332 -0.000032411 0.000001855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637166 RMS 0.000151184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.06207 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676734 -0.723989 -0.469104 2 6 0 2.036447 -1.408778 0.491584 3 6 0 1.283685 -0.760854 1.591334 4 6 0 1.283693 0.760886 1.591337 5 6 0 2.036413 1.408807 0.491557 6 6 0 2.676711 0.724015 -0.469122 7 1 0 3.229441 -1.231090 -1.273676 8 1 0 2.039853 -2.510124 0.510674 9 1 0 0.216997 -1.125180 1.544786 10 1 0 0.217007 1.125222 1.544840 11 1 0 2.039784 2.510154 0.510620 12 1 0 3.229391 1.231114 -1.273714 13 1 0 1.702778 1.129889 2.567973 14 1 0 1.702719 -1.129863 2.567989 15 6 0 -1.650143 1.136761 -0.392445 16 8 0 -1.994594 -0.000015 0.367116 17 6 0 -1.650143 -1.136785 -0.392454 18 6 0 -1.063222 -0.674457 -1.689747 19 6 0 -1.063223 0.674442 -1.689742 20 1 0 -0.713840 -1.380292 -2.443931 21 1 0 -0.713841 1.380282 -2.443922 22 8 0 -1.874086 -2.221959 0.110771 23 8 0 -1.874086 2.221930 0.110788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342321 0.000000 3 C 2.487438 1.481859 0.000000 4 C 2.896694 2.546279 1.521740 0.000000 5 C 2.425221 2.817585 2.546279 1.481859 0.000000 6 C 1.448004 2.425222 2.896694 2.487438 1.342321 7 H 1.099988 2.137978 3.495049 3.995273 3.392406 8 H 2.134446 1.101517 2.190790 3.526913 3.918979 9 H 3.204218 2.121334 1.128151 2.167315 3.292515 10 H 3.677746 3.292547 2.167313 1.128150 2.121336 11 H 3.438785 3.918979 3.526914 2.190790 1.101517 12 H 2.185235 3.392406 3.995273 3.495050 2.137978 13 H 3.689077 3.296598 2.168956 1.124994 2.121465 14 H 3.215178 2.121467 1.124994 2.168955 3.296630 15 C 4.710641 4.566423 4.017919 3.561470 3.800811 16 O 4.800491 4.271931 3.581159 3.581181 4.271918 17 C 4.347200 3.800848 3.561473 4.017957 4.566421 18 C 3.934425 3.860748 4.034964 4.281791 4.325021 19 C 4.175266 4.325036 4.281765 4.034968 3.860712 20 H 3.978275 4.022703 4.545017 4.985797 4.894900 21 H 4.452399 4.894909 4.985766 4.545009 4.022653 22 O 4.825986 4.012300 3.781324 4.589228 5.349716 23 O 5.452035 5.349702 4.589176 3.781302 4.012250 6 7 8 9 10 6 C 0.000000 7 H 2.185235 0.000000 8 H 3.438785 2.496989 0.000000 9 H 3.677708 4.126713 2.512023 0.000000 10 H 3.204240 4.750895 4.196190 2.250402 0.000000 11 H 2.134446 4.312296 5.020278 4.196153 2.512005 12 H 1.099988 2.462204 4.312296 4.750850 4.126732 13 H 3.215156 4.760587 4.194734 2.887870 1.803979 14 H 3.689114 4.135156 2.500265 1.803978 2.887834 15 C 4.347172 5.494873 5.266067 3.515033 2.690624 16 O 4.800479 5.612334 4.753737 2.746641 2.746702 17 C 4.710639 4.959414 4.039526 2.690584 3.515115 18 C 4.175254 4.348553 4.223813 3.507751 3.916680 19 C 3.934396 4.714990 4.961085 3.916602 3.507808 20 H 4.452394 4.115972 4.193928 4.103828 4.801497 21 H 3.978236 4.872188 5.607827 4.801415 4.103871 22 O 5.452044 5.380010 3.944855 2.762599 4.199148 23 O 4.825950 6.315543 6.153955 4.199063 2.762597 11 12 13 14 15 11 H 0.000000 12 H 2.496989 0.000000 13 H 2.500282 4.135136 0.000000 14 H 4.194771 4.760632 2.259752 0.000000 15 C 4.039468 4.959374 4.472830 5.014324 0.000000 16 O 4.753709 5.612310 4.448709 4.448654 1.409907 17 C 5.266049 5.494853 5.014381 4.472802 2.273546 18 C 4.961049 4.714956 5.388376 5.097660 2.303905 19 C 4.223752 4.348505 5.097679 5.388342 1.497062 20 H 5.607797 4.872157 6.104116 5.569723 3.379469 21 H 4.193850 4.115910 5.569725 6.104084 2.268153 22 O 6.153954 6.315535 5.483309 4.474833 3.403582 23 O 3.944784 5.379966 4.474849 5.483238 1.216958 16 17 18 19 20 16 O 0.000000 17 C 1.409907 0.000000 18 C 2.356483 1.497062 0.000000 19 C 2.356483 2.303905 1.348899 0.000000 20 H 3.383413 2.268153 1.090442 2.216484 0.000000 21 H 3.383413 3.379469 2.216484 1.090442 2.760574 22 O 2.239926 1.216958 2.508810 3.505494 2.929348 23 O 2.239926 3.403582 3.505494 2.508810 4.566045 21 22 23 21 H 0.000000 22 O 4.566045 0.000000 23 O 2.929348 4.443889 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): 1.0953841 0.6345443 0.5419844 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.3481548637 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) = -0.945060575615E-01 A.U. after 11 cycles Convg = 0.8328D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=9.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.95D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.57D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.99D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350412 -0.000009238 0.000218916 2 6 0.000195701 0.000013600 0.000093930 3 6 0.000014929 -0.000006391 -0.000031191 4 6 0.000014933 0.000006393 -0.000031188 5 6 0.000195709 -0.000013599 0.000093925 6 6 0.000350417 0.000009235 0.000218910 7 1 0.000036164 0.000002645 0.000032600 8 1 0.000015550 0.000000959 0.000007982 9 1 0.000011259 0.000001955 -0.000016766 10 1 0.000011258 -0.000001954 -0.000016765 11 1 0.000015552 -0.000000959 0.000007981 12 1 0.000036165 -0.000002645 0.000032599 13 1 -0.000016113 -0.000002012 -0.000005708 14 1 -0.000016114 0.000002012 -0.000005710 15 6 -0.000116644 -0.000004345 -0.000075494 16 8 0.000228157 -0.000000001 0.000003897 17 6 -0.000116648 0.000004344 -0.000075496 18 6 -0.000598060 -0.000013479 -0.000220647 19 6 -0.000598048 0.000013481 -0.000220639 20 1 -0.000083705 0.000015417 -0.000005536 21 1 -0.000083704 -0.000015418 -0.000005534 22 8 0.000076425 0.000033144 -0.000000032 23 8 0.000076405 -0.000033147 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598060 RMS 0.000141303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.32741 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688389 -0.723986 -0.462288 2 6 0 2.042680 -1.408772 0.494760 3 6 0 1.283954 -0.760852 1.590392 4 6 0 1.283962 0.760885 1.590395 5 6 0 2.042647 1.408801 0.494732 6 6 0 2.688365 0.724012 -0.462306 7 1 0 3.245451 -1.231084 -1.263848 8 1 0 2.045827 -2.510114 0.513751 9 1 0 0.217502 -1.125133 1.538131 10 1 0 0.217511 1.125176 1.538186 11 1 0 2.045759 2.510144 0.513697 12 1 0 3.245401 1.231108 -1.263887 13 1 0 1.697746 1.129877 2.569295 14 1 0 1.697687 -1.129851 2.569310 15 6 0 -1.654118 1.136763 -0.394432 16 8 0 -1.989765 -0.000015 0.369054 17 6 0 -1.654118 -1.136787 -0.394441 18 6 0 -1.082085 -0.674455 -1.698372 19 6 0 -1.082085 0.674440 -1.698368 20 1 0 -0.741481 -1.380310 -2.456550 21 1 0 -0.741481 1.380301 -2.456540 22 8 0 -1.872347 -2.221952 0.111293 23 8 0 -1.872348 2.221924 0.111309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342316 0.000000 3 C 2.487426 1.481848 0.000000 4 C 2.896681 2.546268 1.521737 0.000000 5 C 2.425212 2.817573 2.546268 1.481848 0.000000 6 C 1.447998 2.425212 2.896681 2.487426 1.342316 7 H 1.099985 2.137974 3.495036 3.995258 3.392394 8 H 2.134430 1.101510 2.190781 3.526901 3.918962 9 H 3.204353 2.121403 1.128163 2.167287 3.292516 10 H 3.677844 3.292548 2.167286 1.128163 2.121405 11 H 3.438766 3.918962 3.526901 2.190781 1.101510 12 H 2.185226 3.392394 3.995258 3.495036 2.137974 13 H 3.688994 3.296576 2.168947 1.124997 2.121454 14 H 3.215090 2.121456 1.124997 2.168946 3.296608 15 C 4.724866 4.575667 4.021534 3.565549 3.811914 16 O 4.806286 4.273290 3.575999 3.576021 4.273277 17 C 4.362611 3.811951 3.565551 4.021572 4.575666 18 C 3.968228 3.887571 4.052354 4.298182 4.348978 19 C 4.207133 4.348993 4.298156 4.052359 3.887534 20 H 4.021424 4.057412 4.567697 5.006486 4.923472 21 H 4.490999 4.923480 5.006454 4.567689 4.057363 22 O 4.834585 4.016933 3.779522 4.587739 5.353184 23 O 5.459644 5.353170 4.587688 3.779500 4.016885 6 7 8 9 10 6 C 0.000000 7 H 2.185226 0.000000 8 H 3.438766 2.496973 0.000000 9 H 3.677806 4.126838 2.512031 0.000000 10 H 3.204376 4.750977 4.196134 2.250309 0.000000 11 H 2.134430 4.312275 5.020257 4.196097 2.512012 12 H 1.099985 2.462192 4.312275 4.750932 4.126858 13 H 3.215068 4.760516 4.194753 2.887818 1.803969 14 H 3.689031 4.135085 2.500330 1.803968 2.887782 15 C 4.362583 5.510750 5.273907 3.514817 2.690380 16 O 4.806275 5.620444 4.754738 2.739463 2.739523 17 C 4.724864 4.977001 4.049744 2.690340 3.514899 18 C 4.207121 4.384771 4.248172 3.516674 3.924657 19 C 3.968199 4.748410 4.981836 3.924579 3.516730 20 H 4.490994 4.164184 4.227083 4.116095 4.811969 21 H 4.021384 4.912990 5.632676 4.811886 4.116138 22 O 5.459654 5.391168 3.949316 2.757961 4.196045 23 O 4.834550 6.325044 6.156804 4.195961 2.757960 11 12 13 14 15 11 H 0.000000 12 H 2.496973 0.000000 13 H 2.500347 4.135066 0.000000 14 H 4.194790 4.760562 2.259728 0.000000 15 C 4.049687 4.976961 4.474229 5.015567 0.000000 16 O 4.754710 5.620420 4.440208 4.440153 1.409906 17 C 5.273889 5.510730 5.015624 4.474200 2.273550 18 C 4.981800 4.748377 5.403338 5.113476 2.303908 19 C 4.248111 4.384722 5.113495 5.403303 1.497067 20 H 5.632646 4.912960 6.124540 5.592097 3.379481 21 H 4.227004 4.164122 5.592098 6.124507 2.268150 22 O 6.156802 6.325037 5.479243 4.469864 3.403579 23 O 3.949246 5.391125 4.469880 5.479171 1.216952 16 17 18 19 20 16 O 0.000000 17 C 1.409906 0.000000 18 C 2.356482 1.497067 0.000000 19 C 2.356482 2.303908 1.348896 0.000000 20 H 3.383411 2.268150 1.090447 2.216495 0.000000 21 H 3.383411 3.379481 2.216495 1.090447 2.760611 22 O 2.239918 1.216952 2.508814 3.505492 2.929341 23 O 2.239918 3.403579 3.505492 2.508814 4.566054 21 22 23 21 H 0.000000 22 O 4.566054 0.000000 23 O 2.929341 4.443876 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): 1.0951562 0.6314740 0.5398003 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.0665613147 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) = -0.945980918599E-01 A.U. after 11 cycles Convg = 0.8451D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.35D-04 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.87D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325664 -0.000009699 0.000207451 2 6 0.000179720 0.000014230 0.000085712 3 6 0.000008465 -0.000006636 -0.000034250 4 6 0.000008469 0.000006637 -0.000034249 5 6 0.000179725 -0.000014230 0.000085705 6 6 0.000325669 0.000009698 0.000207446 7 1 0.000033287 0.000002770 0.000031638 8 1 0.000014206 0.000001008 0.000007302 9 1 0.000011143 0.000002000 -0.000016194 10 1 0.000011142 -0.000001999 -0.000016193 11 1 0.000014206 -0.000001007 0.000007300 12 1 0.000033287 -0.000002771 0.000031637 13 1 -0.000016119 -0.000002090 -0.000006687 14 1 -0.000016120 0.000002090 -0.000006689 15 6 -0.000105655 -0.000004019 -0.000070745 16 8 0.000221556 -0.000000002 -0.000004977 17 6 -0.000105638 0.000004016 -0.000070741 18 6 -0.000561620 -0.000013643 -0.000197244 19 6 -0.000561645 0.000013644 -0.000197255 20 1 -0.000079272 0.000015603 -0.000002286 21 1 -0.000079275 -0.000015603 -0.000002289 22 8 0.000079404 0.000033872 -0.000002199 23 8 0.000079401 -0.000033869 -0.000002195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561645 RMS 0.000132167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.59276 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700012 -0.723983 -0.455415 2 6 0 2.048797 -1.408766 0.497890 3 6 0 1.284031 -0.760850 1.589303 4 6 0 1.284039 0.760883 1.589306 5 6 0 2.048763 1.408795 0.497862 6 6 0 2.699988 0.724009 -0.455434 7 1 0 3.261496 -1.231078 -1.253882 8 1 0 2.051671 -2.510104 0.516772 9 1 0 0.217851 -1.125091 1.531251 10 1 0 0.217860 1.125133 1.531306 11 1 0 2.051603 2.510134 0.516717 12 1 0 3.261446 1.231102 -1.253921 13 1 0 1.692431 1.129863 2.570476 14 1 0 1.692372 -1.129837 2.570491 15 6 0 -1.657994 1.136766 -0.396390 16 8 0 -1.984767 -0.000015 0.370930 17 6 0 -1.657993 -1.136790 -0.396398 18 6 0 -1.101012 -0.674454 -1.706834 19 6 0 -1.101013 0.674439 -1.706830 20 1 0 -0.769281 -1.380328 -2.468925 21 1 0 -0.769282 1.380319 -2.468916 22 8 0 -1.870419 -2.221946 0.111806 23 8 0 -1.870420 2.221918 0.111822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342311 0.000000 3 C 2.487415 1.481838 0.000000 4 C 2.896669 2.546257 1.521734 0.000000 5 C 2.425202 2.817562 2.546257 1.481838 0.000000 6 C 1.447993 2.425202 2.896669 2.487415 1.342311 7 H 1.099982 2.137971 3.495023 3.995243 3.392383 8 H 2.134414 1.101504 2.190772 3.526889 3.918946 9 H 3.204505 2.121478 1.128176 2.167262 3.292524 10 H 3.677957 3.292556 2.167261 1.128176 2.121480 11 H 3.438748 3.918946 3.526889 2.190772 1.101504 12 H 2.185218 3.392383 3.995243 3.495023 2.137971 13 H 3.688900 3.296551 2.168937 1.124999 2.121440 14 H 3.214991 2.121442 1.124999 2.168936 3.296584 15 C 4.738997 4.584732 4.024853 3.569291 3.822791 16 O 4.811874 4.274382 3.570483 3.570505 4.274368 17 C 4.377911 3.822828 3.569293 4.024890 4.584730 18 C 4.002036 3.914246 4.069449 4.314303 4.372836 19 C 4.239035 4.372852 4.314277 4.069455 3.914209 20 H 4.064603 4.091987 4.590104 5.026942 4.952010 21 H 4.529710 4.952019 5.026912 4.590097 4.091938 22 O 4.842982 4.021266 3.777348 4.585944 5.356427 23 O 5.467077 5.356414 4.585893 3.777326 4.021217 6 7 8 9 10 6 C 0.000000 7 H 2.185218 0.000000 8 H 3.438748 2.496959 0.000000 9 H 3.677920 4.126982 2.512036 0.000000 10 H 3.204528 4.751077 4.196081 2.250224 0.000000 11 H 2.134414 4.312254 5.020238 4.196044 2.512017 12 H 1.099982 2.462180 4.312254 4.751031 4.127001 13 H 3.214968 4.760434 4.194772 2.887766 1.803956 14 H 3.688937 4.135001 2.500399 1.803955 2.887730 15 C 4.377884 5.526605 5.281585 3.514340 2.689791 16 O 4.811863 5.628394 4.755486 2.731971 2.732032 17 C 4.738994 4.994552 4.059739 2.689751 3.514423 18 C 4.239022 4.421140 4.272405 3.525290 3.932365 19 C 4.002007 4.782013 5.002513 3.932286 3.525347 20 H 4.529703 4.212572 4.260111 4.128073 4.822202 21 H 4.064565 4.954077 5.657517 4.822120 4.128116 22 O 5.467087 5.402174 3.953457 2.752960 4.192712 23 O 4.842947 6.334421 6.159449 4.192627 2.752959 11 12 13 14 15 11 H 0.000000 12 H 2.496959 0.000000 13 H 2.500416 4.134982 0.000000 14 H 4.194810 4.760479 2.259700 0.000000 15 C 4.059682 4.994512 4.475231 5.016455 0.000000 16 O 4.755459 5.628370 4.431299 4.431243 1.409905 17 C 5.281566 5.526585 5.016513 4.475201 2.273556 18 C 5.002476 4.781978 5.417958 5.128926 2.303912 19 C 4.272344 4.421092 5.128946 5.417923 1.497072 20 H 5.657485 4.954045 6.144644 5.614107 3.379493 21 H 4.260032 4.212511 5.614110 6.144611 2.268147 22 O 6.159447 6.334413 5.474814 4.464450 3.403576 23 O 3.953387 5.402131 4.464467 5.474742 1.216946 16 17 18 19 20 16 O 0.000000 17 C 1.409905 0.000000 18 C 2.356479 1.497072 0.000000 19 C 2.356479 2.303912 1.348893 0.000000 20 H 3.383408 2.268147 1.090453 2.216507 0.000000 21 H 3.383408 3.379493 2.216507 1.090453 2.760647 22 O 2.239910 1.216946 2.508818 3.505491 2.929334 23 O 2.239910 3.403576 3.505491 2.508818 4.566063 21 22 23 21 H 0.000000 22 O 4.566063 0.000000 23 O 2.929334 4.443863 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): 1.0950066 0.6284821 0.5376504 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.7948305011 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) = -0.946840798176E-01 A.U. after 11 cycles Convg = 0.8937D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.24D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302352 -0.000010099 0.000196550 2 6 0.000165319 0.000014771 0.000078408 3 6 0.000003706 -0.000006836 -0.000036184 4 6 0.000003701 0.000006838 -0.000036185 5 6 0.000165330 -0.000014772 0.000078403 6 6 0.000302352 0.000010096 0.000196546 7 1 0.000030544 0.000002878 0.000030660 8 1 0.000013001 0.000001049 0.000006696 9 1 0.000011097 0.000002031 -0.000015515 10 1 0.000011095 -0.000002031 -0.000015516 11 1 0.000013004 -0.000001049 0.000006696 12 1 0.000030546 -0.000002877 0.000030660 13 1 -0.000015935 -0.000002154 -0.000007510 14 1 -0.000015935 0.000002154 -0.000007511 15 6 -0.000095849 -0.000003702 -0.000066582 16 8 0.000214537 0.000000002 -0.000013499 17 6 -0.000095860 0.000003701 -0.000066590 18 6 -0.000527762 -0.000013807 -0.000175834 19 6 -0.000527740 0.000013811 -0.000175822 20 1 -0.000075109 0.000015781 0.000000718 21 1 -0.000075108 -0.000015783 0.000000722 22 8 0.000081369 0.000034567 -0.000004652 23 8 0.000081345 -0.000034569 -0.000004659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527762 RMS 0.000123721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.85810 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711589 -0.723981 -0.448491 2 6 0 2.054805 -1.408761 0.500981 3 6 0 1.283954 -0.760849 1.588093 4 6 0 1.283961 0.760881 1.588096 5 6 0 2.054772 1.408790 0.500953 6 6 0 2.711565 0.724007 -0.448510 7 1 0 3.277542 -1.231073 -1.243795 8 1 0 2.057395 -2.510095 0.519746 9 1 0 0.218082 -1.125052 1.524194 10 1 0 0.218091 1.125094 1.524249 11 1 0 2.057328 2.510125 0.519690 12 1 0 3.277492 1.231096 -1.243834 13 1 0 1.686890 1.129847 2.571531 14 1 0 1.686832 -1.129821 2.571545 15 6 0 -1.661780 1.136769 -0.398326 16 8 0 -1.979615 -0.000015 0.372733 17 6 0 -1.661779 -1.136793 -0.398335 18 6 0 -1.120009 -0.674453 -1.715135 19 6 0 -1.120010 0.674438 -1.715130 20 1 0 -0.797242 -1.380345 -2.481056 21 1 0 -0.797242 1.380336 -2.481046 22 8 0 -1.868313 -2.221940 0.112298 23 8 0 -1.868314 2.221912 0.112314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342306 0.000000 3 C 2.487404 1.481828 0.000000 4 C 2.896657 2.546246 1.521730 0.000000 5 C 2.425194 2.817551 2.546246 1.481828 0.000000 6 C 1.447988 2.425194 2.896657 2.487404 1.342306 7 H 1.099979 2.137967 3.495010 3.995229 3.392372 8 H 2.134399 1.101498 2.190763 3.526877 3.918931 9 H 3.204672 2.121558 1.128188 2.167240 3.292538 10 H 3.678086 3.292570 2.167238 1.128188 2.121560 11 H 3.438732 3.918931 3.526877 2.190763 1.101498 12 H 2.185210 3.392372 3.995229 3.495010 2.137967 13 H 3.688796 3.296523 2.168926 1.125002 2.121423 14 H 3.214880 2.121426 1.125002 2.168925 3.296556 15 C 4.753026 4.593635 4.027923 3.572752 3.833465 16 O 4.817253 4.275226 3.564667 3.564689 4.275214 17 C 4.393094 3.833502 3.572754 4.027961 4.593633 18 C 4.035837 3.940790 4.086296 4.330196 4.396610 19 C 4.270959 4.396626 4.330170 4.086301 3.940753 20 H 4.107800 4.126442 4.612280 5.047203 4.980526 21 H 4.568514 4.980535 5.047172 4.612272 4.126393 22 O 4.851172 4.025319 3.774857 4.583889 5.359464 23 O 5.474331 5.359451 4.583839 3.774836 4.025272 6 7 8 9 10 6 C 0.000000 7 H 2.185210 0.000000 8 H 3.438732 2.496945 0.000000 9 H 3.678048 4.127142 2.512038 0.000000 10 H 3.204694 4.751193 4.196031 2.250146 0.000000 11 H 2.134399 4.312234 5.020221 4.195994 2.512020 12 H 1.099979 2.462169 4.312235 4.751148 4.127161 13 H 3.214858 4.760339 4.194792 2.887712 1.803939 14 H 3.688833 4.134905 2.500471 1.803938 2.887676 15 C 4.393067 5.542418 5.289115 3.513659 2.688930 16 O 4.817242 5.636166 4.756003 2.724233 2.724293 17 C 4.753024 5.012044 4.069532 2.688891 3.513741 18 C 4.270947 4.457627 4.296530 3.533664 3.939859 19 C 4.035809 4.815764 5.023129 3.939781 3.533720 20 H 4.568508 4.261098 4.293029 4.139817 4.832245 21 H 4.107762 4.995409 5.682356 4.832164 4.139860 22 O 5.474340 5.413006 3.957301 2.747665 4.189192 23 O 4.851138 6.343656 6.161906 4.189107 2.747663 11 12 13 14 15 11 H 0.000000 12 H 2.496945 0.000000 13 H 2.500488 4.134885 0.000000 14 H 4.194829 4.760384 2.259669 0.000000 15 C 4.069475 5.012005 4.475901 5.017048 0.000000 16 O 4.755976 5.636143 4.422054 4.421999 1.409904 17 C 5.289097 5.542398 5.017106 4.475872 2.273562 18 C 5.023092 4.815730 5.432282 5.144059 2.303915 19 C 4.296469 4.457579 5.144079 5.432246 1.497076 20 H 5.682324 4.995378 6.164463 5.635793 3.379505 21 H 4.292950 4.261036 5.635796 6.164430 2.268143 22 O 6.161905 6.343648 5.470080 4.458663 3.403574 23 O 3.957233 5.412964 4.458680 5.470009 1.216941 16 17 18 19 20 16 O 0.000000 17 C 1.409904 0.000000 18 C 2.356476 1.497076 0.000000 19 C 2.356476 2.303915 1.348891 0.000000 20 H 3.383405 2.268143 1.090458 2.216518 0.000000 21 H 3.383405 3.379505 2.216518 1.090458 2.760681 22 O 2.239903 1.216941 2.508822 3.505490 2.929328 23 O 2.239903 3.403574 3.505490 2.508822 4.566073 21 22 23 21 H 0.000000 22 O 4.566072 0.000000 23 O 2.929328 4.443852 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): 1.0949324 0.6255609 0.5355305 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5320675544 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) = -0.947644552322E-01 A.U. after 12 cycles Convg = 0.2811D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.55D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-04 Max=9.50D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.23D-06 Max=4.80D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.50D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280441 -0.000010409 0.000186147 2 6 0.000152395 0.000015195 0.000071964 3 6 0.000000510 -0.000006987 -0.000037051 4 6 0.000000510 0.000006989 -0.000037054 5 6 0.000152400 -0.000015196 0.000071958 6 6 0.000280444 0.000010407 0.000186140 7 1 0.000027943 0.000002962 0.000029649 8 1 0.000011921 0.000001082 0.000006160 9 1 0.000011091 0.000002050 -0.000014743 10 1 0.000011093 -0.000002050 -0.000014744 11 1 0.000011920 -0.000001082 0.000006159 12 1 0.000027942 -0.000002964 0.000029648 13 1 -0.000015572 -0.000002199 -0.000008168 14 1 -0.000015571 0.000002200 -0.000008167 15 6 -0.000087172 -0.000003377 -0.000063023 16 8 0.000207106 0.000000000 -0.000021684 17 6 -0.000087162 0.000003373 -0.000063017 18 6 -0.000496234 -0.000013969 -0.000156236 19 6 -0.000496250 0.000013972 -0.000156242 20 1 -0.000071192 0.000015956 0.000003503 21 1 -0.000071192 -0.000015953 0.000003500 22 8 0.000082318 0.000035257 -0.000007353 23 8 0.000082310 -0.000035254 -0.000007346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496250 RMS 0.000115909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.12345 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723105 -0.723979 -0.441521 2 6 0 2.060719 -1.408756 0.504047 3 6 0 1.283761 -0.760847 1.586791 4 6 0 1.283769 0.760880 1.586794 5 6 0 2.060685 1.408785 0.504018 6 6 0 2.723082 0.724004 -0.441540 7 1 0 3.293553 -1.231067 -1.233606 8 1 0 2.063015 -2.510087 0.522683 9 1 0 0.218235 -1.125017 1.517015 10 1 0 0.218243 1.125060 1.517070 11 1 0 2.062948 2.510117 0.522627 12 1 0 3.293503 1.231091 -1.233645 13 1 0 1.681189 1.129829 2.572477 14 1 0 1.681131 -1.129803 2.572492 15 6 0 -1.665487 1.136773 -0.400251 16 8 0 -1.974323 -0.000015 0.374450 17 6 0 -1.665487 -1.136797 -0.400260 18 6 0 -1.139079 -0.674452 -1.723279 19 6 0 -1.139080 0.674437 -1.723274 20 1 0 -0.825364 -1.380361 -2.492944 21 1 0 -0.825366 1.380352 -2.492934 22 8 0 -1.866044 -2.221934 0.112756 23 8 0 -1.866045 2.221906 0.112773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342302 0.000000 3 C 2.487393 1.481818 0.000000 4 C 2.896646 2.546235 1.521727 0.000000 5 C 2.425186 2.817540 2.546235 1.481818 0.000000 6 C 1.447983 2.425186 2.896646 2.487393 1.342302 7 H 1.099976 2.137964 3.494998 3.995215 3.392362 8 H 2.134384 1.101492 2.190754 3.526866 3.918917 9 H 3.204852 2.121641 1.128200 2.167219 3.292558 10 H 3.678228 3.292590 2.167218 1.128199 2.121643 11 H 3.438715 3.918917 3.526866 2.190754 1.101492 12 H 2.185203 3.392362 3.995215 3.494998 2.137964 13 H 3.688683 3.296492 2.168913 1.125006 2.121404 14 H 3.214760 2.121406 1.125005 2.168912 3.296524 15 C 4.766953 4.602400 4.030802 3.575998 3.843964 16 O 4.822423 4.275851 3.558616 3.558638 4.275839 17 C 4.408158 3.844000 3.575999 4.030840 4.602397 18 C 4.069622 3.967227 4.102948 4.345912 4.420319 19 C 4.302898 4.420335 4.345887 4.102953 3.967190 20 H 4.151001 4.160797 4.634268 5.067308 5.009032 21 H 4.607402 5.009042 5.067278 4.634261 4.160748 22 O 4.859155 4.029123 3.772111 4.581625 5.362314 23 O 5.481403 5.362301 4.581574 3.772090 4.029076 6 7 8 9 10 6 C 0.000000 7 H 2.185203 0.000000 8 H 3.438715 2.496932 0.000000 9 H 3.678190 4.127317 2.512037 0.000000 10 H 3.204874 4.751324 4.195984 2.250077 0.000000 11 H 2.134384 4.312216 5.020204 4.195947 2.512018 12 H 1.099976 2.462158 4.312216 4.751279 4.127336 13 H 3.214737 4.760233 4.194811 2.887658 1.803918 14 H 3.688720 4.134796 2.500546 1.803917 2.887622 15 C 4.408132 5.558168 5.296520 3.512836 2.687880 16 O 4.822412 5.643744 4.756315 2.716320 2.716380 17 C 4.766951 5.029456 4.079151 2.687841 3.512917 18 C 4.302885 4.494200 4.320568 3.541866 3.947205 19 C 4.069594 4.849635 5.043702 3.947127 3.541922 20 H 4.607394 4.309722 4.325855 4.151394 4.842154 21 H 4.150963 5.036955 5.707207 4.842073 4.151436 22 O 5.481412 5.423647 3.960880 2.742150 4.185537 23 O 4.859121 6.352733 6.164195 4.185453 2.742149 11 12 13 14 15 11 H 0.000000 12 H 2.496932 0.000000 13 H 2.500564 4.134777 0.000000 14 H 4.194848 4.760278 2.259633 0.000000 15 C 4.079094 5.029417 4.476316 5.017412 0.000000 16 O 4.756288 5.643721 4.412555 4.412499 1.409904 17 C 5.296501 5.558148 5.017469 4.476287 2.273570 18 C 5.043664 4.849600 5.446363 5.158931 2.303919 19 C 4.320506 4.494151 5.158951 5.446327 1.497080 20 H 5.707174 5.036922 6.184040 5.657202 3.379516 21 H 4.325775 4.309660 5.657205 6.184007 2.268139 22 O 6.164193 6.352724 5.465109 4.452583 3.403574 23 O 3.960812 5.423605 4.452600 5.465037 1.216935 16 17 18 19 20 16 O 0.000000 17 C 1.409904 0.000000 18 C 2.356473 1.497080 0.000000 19 C 2.356473 2.303919 1.348889 0.000000 20 H 3.383402 2.268139 1.090463 2.216530 0.000000 21 H 3.383402 3.379516 2.216530 1.090463 2.760713 22 O 2.239896 1.216935 2.508825 3.505489 2.929323 23 O 2.239896 3.403574 3.505489 2.508825 4.566082 21 22 23 21 H 0.000000 22 O 4.566081 0.000000 23 O 2.929323 4.443840 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): 1.0949304 0.6227016 0.5334357 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2772217922 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) = -0.948396154787E-01 A.U. after 11 cycles Convg = 0.9790D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.43D-04 Max=9.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=4.74D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259837 -0.000010633 0.000176147 2 6 0.000140863 0.000015485 0.000066340 3 6 -0.000001291 -0.000007070 -0.000036953 4 6 -0.000001301 0.000007071 -0.000036957 5 6 0.000140867 -0.000015487 0.000066335 6 6 0.000259838 0.000010629 0.000176142 7 1 0.000025485 0.000003021 0.000028589 8 1 0.000010976 0.000001106 0.000005699 9 1 0.000011106 0.000002050 -0.000013894 10 1 0.000011103 -0.000002052 -0.000013896 11 1 0.000010980 -0.000001106 0.000005698 12 1 0.000025488 -0.000003021 0.000028590 13 1 -0.000015049 -0.000002227 -0.000008650 14 1 -0.000015047 0.000002228 -0.000008652 15 6 -0.000079565 -0.000003067 -0.000059981 16 8 0.000199379 -0.000000001 -0.000029524 17 6 -0.000079565 0.000003070 -0.000059989 18 6 -0.000466938 -0.000014126 -0.000138341 19 6 -0.000466926 0.000014130 -0.000138337 20 1 -0.000067496 0.000016118 0.000006074 21 1 -0.000067494 -0.000016120 0.000006076 22 8 0.000082381 0.000035908 -0.000010256 23 8 0.000082370 -0.000035906 -0.000010259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466938 RMS 0.000108676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.38880 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.734547 -0.723977 -0.434513 2 6 0 2.066552 -1.408751 0.507098 3 6 0 1.283497 -0.760846 1.585428 4 6 0 1.283505 0.760878 1.585431 5 6 0 2.066519 1.408780 0.507069 6 6 0 2.734524 0.724002 -0.434532 7 1 0 3.309492 -1.231062 -1.223337 8 1 0 2.068547 -2.510079 0.525598 9 1 0 0.218351 -1.124987 1.509772 10 1 0 0.218359 1.125028 1.509825 11 1 0 2.068481 2.510109 0.525542 12 1 0 3.309443 1.231086 -1.223377 13 1 0 1.675395 1.129810 2.573336 14 1 0 1.675338 -1.129784 2.573351 15 6 0 -1.669129 1.136777 -0.402176 16 8 0 -1.968906 -0.000015 0.376069 17 6 0 -1.669128 -1.136801 -0.402184 18 6 0 -1.158231 -0.674451 -1.731271 19 6 0 -1.158231 0.674437 -1.731266 20 1 0 -0.853654 -1.380376 -2.504589 21 1 0 -0.853655 1.380368 -2.504579 22 8 0 -1.863627 -2.221929 0.113167 23 8 0 -1.863629 2.221901 0.113183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342298 0.000000 3 C 2.487382 1.481807 0.000000 4 C 2.896635 2.546224 1.521724 0.000000 5 C 2.425178 2.817531 2.546224 1.481807 0.000000 6 C 1.447979 2.425178 2.896635 2.487382 1.342298 7 H 1.099973 2.137961 3.494985 3.995201 3.392352 8 H 2.134369 1.101486 2.190745 3.526854 3.918904 9 H 3.205042 2.121726 1.128210 2.167202 3.292584 10 H 3.678380 3.292616 2.167200 1.128210 2.121728 11 H 3.438700 3.918904 3.526855 2.190745 1.101486 12 H 2.185195 3.392353 3.995201 3.494985 2.137961 13 H 3.688562 3.296458 2.168899 1.125009 2.121382 14 H 3.214630 2.121384 1.125009 2.168898 3.296490 15 C 4.780776 4.611052 4.033552 3.579096 3.854320 16 O 4.827384 4.276287 3.552400 3.552421 4.276274 17 C 4.423102 3.854356 3.579098 4.033590 4.611050 18 C 4.103383 3.993584 4.119465 4.361508 4.443988 19 C 4.334842 4.444004 4.361483 4.119469 3.993547 20 H 4.194194 4.195077 4.656123 5.087307 5.037548 21 H 4.646357 5.037558 5.087276 4.656115 4.195027 22 O 4.866932 4.032710 3.769179 4.579208 5.365003 23 O 5.488295 5.364990 4.579157 3.769158 4.032663 6 7 8 9 10 6 C 0.000000 7 H 2.185195 0.000000 8 H 3.438700 2.496919 0.000000 9 H 3.678343 4.127504 2.512032 0.000000 10 H 3.205064 4.751468 4.195940 2.250015 0.000000 11 H 2.134369 4.312198 5.020188 4.195904 2.512014 12 H 1.099973 2.462148 4.312198 4.751423 4.127522 13 H 3.214608 4.760118 4.194830 2.887604 1.803894 14 H 3.688598 4.134677 2.500624 1.803894 2.887569 15 C 4.423075 5.573835 5.303824 3.511937 2.686726 16 O 4.827374 5.651112 4.756450 2.708309 2.708367 17 C 4.780773 5.046765 4.088630 2.686689 3.512017 18 C 4.334829 4.530823 4.344547 3.549974 3.954469 19 C 4.103355 4.883592 5.064255 3.954394 3.550029 20 H 4.646350 4.358404 4.358615 4.162874 4.851988 21 H 4.194156 5.078675 5.732087 4.851909 4.162914 22 O 5.488304 5.434079 3.964231 2.736498 4.181799 23 O 4.866899 6.361636 6.166338 4.181717 2.736496 11 12 13 14 15 11 H 0.000000 12 H 2.496919 0.000000 13 H 2.500641 4.134658 0.000000 14 H 4.194866 4.760162 2.259594 0.000000 15 C 4.088574 5.046726 4.476557 5.017620 0.000000 16 O 4.756424 5.651089 4.402888 4.402833 1.409903 17 C 5.303806 5.573815 5.017678 4.476529 2.273578 18 C 5.064217 4.883558 5.460260 5.173606 2.303922 19 C 4.344485 4.530775 5.173626 5.460224 1.497082 20 H 5.732054 5.078643 6.203423 5.678386 3.379527 21 H 4.358535 4.358343 5.678389 6.203389 2.268135 22 O 6.166337 6.361628 5.459970 4.446297 3.403573 23 O 3.964164 5.434039 4.446314 5.459899 1.216930 16 17 18 19 20 16 O 0.000000 17 C 1.409904 0.000000 18 C 2.356468 1.497082 0.000000 19 C 2.356468 2.303922 1.348888 0.000000 20 H 3.383398 2.268135 1.090468 2.216541 0.000000 21 H 3.383398 3.379527 2.216541 1.090468 2.760744 22 O 2.239889 1.216930 2.508829 3.505488 2.929318 23 O 2.239889 3.403573 3.505488 2.508829 4.566090 21 22 23 21 H 0.000000 22 O 4.566090 0.000000 23 O 2.929318 4.443830 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949967 0.6198947 0.5313603 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0291259787 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) = -0.949099238485E-01 A.U. after 11 cycles Convg = 0.8448D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.45D-04 Max=9.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.69D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.42D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240571 -0.000010740 0.000166527 2 6 0.000130538 0.000015624 0.000061440 3 6 -0.000001905 -0.000007096 -0.000035985 4 6 -0.000001907 0.000007097 -0.000035989 5 6 0.000130535 -0.000015627 0.000061433 6 6 0.000240574 0.000010738 0.000166523 7 1 0.000023187 0.000003048 0.000027477 8 1 0.000010125 0.000001117 0.000005289 9 1 0.000011111 0.000002037 -0.000012984 10 1 0.000011114 -0.000002038 -0.000012984 11 1 0.000010121 -0.000001118 0.000005285 12 1 0.000023183 -0.000003050 0.000027475 13 1 -0.000014380 -0.000002235 -0.000008972 14 1 -0.000014378 0.000002234 -0.000008969 15 6 -0.000072830 -0.000002755 -0.000057383 16 8 0.000191317 0.000000002 -0.000037067 17 6 -0.000072814 0.000002754 -0.000057372 18 6 -0.000439639 -0.000014275 -0.000121978 19 6 -0.000439666 0.000014278 -0.000121987 20 1 -0.000064012 0.000016273 0.000008451 21 1 -0.000064017 -0.000016272 0.000008447 22 8 0.000081586 0.000036542 -0.000013343 23 8 0.000081587 -0.000036540 -0.000013334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439666 RMS 0.000101969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.65415 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745904 -0.723975 -0.427473 2 6 0 2.072321 -1.408746 0.510147 3 6 0 1.283206 -0.760844 1.584038 4 6 0 1.283214 0.760876 1.584040 5 6 0 2.072288 1.408775 0.510117 6 6 0 2.745880 0.724000 -0.427492 7 1 0 3.325326 -1.231057 -1.213011 8 1 0 2.074011 -2.510072 0.528503 9 1 0 0.218474 -1.124960 1.502522 10 1 0 0.218481 1.125001 1.502575 11 1 0 2.073944 2.510101 0.528445 12 1 0 3.325276 1.231080 -1.213052 13 1 0 1.669579 1.129789 2.574131 14 1 0 1.669521 -1.129762 2.574145 15 6 0 -1.672719 1.136781 -0.404110 16 8 0 -1.963382 -0.000015 0.377579 17 6 0 -1.672718 -1.136805 -0.404118 18 6 0 -1.177470 -0.674450 -1.739115 19 6 0 -1.177471 0.674436 -1.739111 20 1 0 -0.882113 -1.380391 -2.515995 21 1 0 -0.882116 1.380383 -2.515986 22 8 0 -1.861081 -2.221924 0.113515 23 8 0 -1.861083 2.221895 0.113532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342295 0.000000 3 C 2.487371 1.481797 0.000000 4 C 2.896624 2.546213 1.521720 0.000000 5 C 2.425171 2.817521 2.546213 1.481797 0.000000 6 C 1.447975 2.425171 2.896624 2.487371 1.342295 7 H 1.099970 2.137958 3.494973 3.995187 3.392343 8 H 2.134355 1.101480 2.190736 3.526843 3.918891 9 H 3.205241 2.121814 1.128220 2.167186 3.292614 10 H 3.678541 3.292646 2.167185 1.128220 2.121816 11 H 3.438685 3.918891 3.526843 2.190736 1.101480 12 H 2.185188 3.392343 3.995187 3.494973 2.137958 13 H 3.688433 3.296421 2.168885 1.125013 2.121358 14 H 3.214494 2.121360 1.125012 2.168884 3.296453 15 C 4.794495 4.619622 4.036237 3.582120 3.864566 16 O 4.832142 4.276564 3.546088 3.546109 4.276551 17 C 4.437926 3.864602 3.582122 4.036273 4.619618 18 C 4.137115 4.019890 4.135908 4.377042 4.467640 19 C 4.366786 4.467657 4.377017 4.135913 4.019853 20 H 4.237371 4.229305 4.677897 5.107246 5.066092 21 H 4.685374 5.066105 5.107217 4.677890 4.229256 22 O 4.874508 4.036116 3.766130 4.576694 5.367556 23 O 5.495012 5.367544 4.576645 3.766109 4.036069 6 7 8 9 10 6 C 0.000000 7 H 2.185188 0.000000 8 H 3.438685 2.496906 0.000000 9 H 3.678504 4.127699 2.512024 0.000000 10 H 3.205263 4.751621 4.195899 2.249961 0.000000 11 H 2.134355 4.312180 5.020173 4.195863 2.512006 12 H 1.099970 2.462138 4.312180 4.751577 4.127718 13 H 3.214472 4.759993 4.194847 2.887550 1.803868 14 H 3.688470 4.134550 2.500703 1.803867 2.887514 15 C 4.437900 5.589404 5.311054 3.511029 2.685559 16 O 4.832131 5.658257 4.756438 2.700276 2.700334 17 C 4.794492 5.063954 4.098002 2.685521 3.511108 18 C 4.366772 4.567468 4.368493 3.558065 3.961725 19 C 4.137087 4.917608 5.084811 3.961650 3.558120 20 H 4.685365 4.407109 4.391335 4.174328 4.861811 21 H 4.237334 5.120539 5.757016 4.861732 4.174370 22 O 5.495020 5.444291 3.967391 2.730791 4.178035 23 O 4.874475 6.370356 6.168361 4.177953 2.730788 11 12 13 14 15 11 H 0.000000 12 H 2.496906 0.000000 13 H 2.500720 4.134530 0.000000 14 H 4.194884 4.760038 2.259551 0.000000 15 C 4.097945 5.063915 4.476709 5.017748 0.000000 16 O 4.756411 5.658233 4.393143 4.393087 1.409903 17 C 5.311033 5.589383 5.017805 4.476680 2.273587 18 C 5.084771 4.917572 5.474035 5.188148 2.303925 19 C 4.368429 4.567420 5.188169 5.474000 1.497084 20 H 5.756980 5.120505 6.222662 5.699402 3.379537 21 H 4.391254 4.407048 5.699406 6.222629 2.268130 22 O 6.168359 6.370347 5.454738 4.439895 3.403574 23 O 3.967323 5.444250 4.439912 5.454667 1.216925 16 17 18 19 20 16 O 0.000000 17 C 1.409903 0.000000 18 C 2.356462 1.497084 0.000000 19 C 2.356462 2.303925 1.348887 0.000000 20 H 3.383393 2.268130 1.090472 2.216552 0.000000 21 H 3.383393 3.379537 2.216552 1.090472 2.760774 22 O 2.239882 1.216925 2.508832 3.505488 2.929314 23 O 2.239882 3.403574 3.505488 2.508832 4.566099 21 22 23 21 H 0.000000 22 O 4.566099 0.000000 23 O 2.929314 4.443819 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): 1.0951274 0.6171303 0.5292987 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.7865752318 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) = -0.949757130120E-01 A.U. after 11 cycles Convg = 0.8637D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=9.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.38D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222546 -0.000010755 0.000157246 2 6 0.000121320 0.000015617 0.000057192 3 6 -0.000001552 -0.000007059 -0.000034314 4 6 -0.000001565 0.000007054 -0.000034322 5 6 0.000121324 -0.000015621 0.000057182 6 6 0.000222542 0.000010752 0.000157241 7 1 0.000021044 0.000003050 0.000026312 8 1 0.000009376 0.000001119 0.000004933 9 1 0.000011095 0.000002007 -0.000012034 10 1 0.000011090 -0.000002008 -0.000012038 11 1 0.000009380 -0.000001119 0.000004934 12 1 0.000021050 -0.000003048 0.000026313 13 1 -0.000013597 -0.000002220 -0.000009126 14 1 -0.000013594 0.000002223 -0.000009128 15 6 -0.000066948 -0.000002480 -0.000055174 16 8 0.000183093 0.000000001 -0.000044246 17 6 -0.000066963 0.000002485 -0.000055186 18 6 -0.000414215 -0.000014417 -0.000107031 19 6 -0.000414187 0.000014422 -0.000107018 20 1 -0.000060724 0.000016418 0.000010643 21 1 -0.000060722 -0.000016420 0.000010648 22 8 0.000080114 0.000037120 -0.000016511 23 8 0.000080092 -0.000037121 -0.000016517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414215 RMS 0.000095746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.91950 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757163 -0.723973 -0.420408 2 6 0 2.078042 -1.408742 0.513205 3 6 0 1.282930 -0.760842 1.582650 4 6 0 1.282937 0.760875 1.582653 5 6 0 2.078009 1.408771 0.513175 6 6 0 2.757140 0.723998 -0.420427 7 1 0 3.341021 -1.231052 -1.202652 8 1 0 2.079423 -2.510065 0.531411 9 1 0 0.218643 -1.124937 1.495321 10 1 0 0.218648 1.124977 1.495372 11 1 0 2.079357 2.510094 0.531353 12 1 0 3.340973 1.231075 -1.202692 13 1 0 1.663803 1.129767 2.574883 14 1 0 1.663748 -1.129739 2.574897 15 6 0 -1.676270 1.136786 -0.406064 16 8 0 -1.957766 -0.000015 0.378966 17 6 0 -1.676269 -1.136810 -0.406072 18 6 0 -1.196805 -0.674450 -1.746819 19 6 0 -1.196806 0.674436 -1.746814 20 1 0 -0.910747 -1.380405 -2.527164 21 1 0 -0.910749 1.380397 -2.527154 22 8 0 -1.858424 -2.221918 0.113787 23 8 0 -1.858426 2.221890 0.113804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342291 0.000000 3 C 2.487361 1.481786 0.000000 4 C 2.896613 2.546203 1.521717 0.000000 5 C 2.425164 2.817512 2.546203 1.481786 0.000000 6 C 1.447971 2.425164 2.896613 2.487361 1.342291 7 H 1.099967 2.137955 3.494960 3.995173 3.392334 8 H 2.134342 1.101474 2.190727 3.526832 3.918878 9 H 3.205445 2.121901 1.128228 2.167172 3.292648 10 H 3.678707 3.292678 2.167171 1.128228 2.121903 11 H 3.438671 3.918878 3.526832 2.190727 1.101474 12 H 2.185181 3.392334 3.995173 3.494960 2.137955 13 H 3.688300 3.296383 2.168869 1.125016 2.121332 14 H 3.214352 2.121334 1.125016 2.168868 3.296414 15 C 4.808114 4.628134 4.038916 3.585137 3.874737 16 O 4.836700 4.276713 3.539749 3.539770 4.276701 17 C 4.452635 3.874774 3.585140 4.038952 4.628132 18 C 4.170813 4.046173 4.152339 4.392569 4.491302 19 C 4.398723 4.491319 4.392545 4.152342 4.046135 20 H 4.280524 4.263509 4.699644 5.127175 5.094686 21 H 4.724439 5.094698 5.127146 4.699636 4.263459 22 O 4.881889 4.039376 3.763032 4.574141 5.370002 23 O 5.501559 5.369990 4.574093 3.763010 4.039329 6 7 8 9 10 6 C 0.000000 7 H 2.185181 0.000000 8 H 3.438671 2.496894 0.000000 9 H 3.678671 4.127901 2.512012 0.000000 10 H 3.205466 4.751781 4.195859 2.249914 0.000000 11 H 2.134342 4.312163 5.020159 4.195824 2.511995 12 H 1.099967 2.462127 4.312163 4.751738 4.127919 13 H 3.214330 4.759864 4.194865 2.887495 1.803840 14 H 3.688335 4.134415 2.500784 1.803839 2.887461 15 C 4.452609 5.604857 5.318233 3.510178 2.684458 16 O 4.836689 5.665166 4.756309 2.692295 2.692350 17 C 4.808111 5.081006 4.107301 2.684423 3.510254 18 C 4.398711 4.604106 4.392435 3.566217 3.969036 19 C 4.170785 4.951653 5.105392 3.968964 3.566268 20 H 4.724431 4.455802 4.424040 4.185830 4.871681 21 H 4.280486 5.162511 5.782010 4.871605 4.185868 22 O 5.501567 5.454269 3.970400 2.725107 4.174292 23 O 4.881857 6.378880 6.170287 4.174213 2.725103 11 12 13 14 15 11 H 0.000000 12 H 2.496894 0.000000 13 H 2.500801 4.134397 0.000000 14 H 4.194901 4.759907 2.259506 0.000000 15 C 4.107245 5.080968 4.476849 5.017867 0.000000 16 O 4.756283 5.665144 4.383402 4.383349 1.409903 17 C 5.318214 5.604837 5.017922 4.476823 2.273596 18 C 5.105353 4.951619 5.487749 5.202623 2.303928 19 C 4.392371 4.604058 5.202641 5.487714 1.497085 20 H 5.781975 5.162478 6.241807 5.720305 3.379548 21 H 4.423959 4.455741 5.720307 6.241774 2.268126 22 O 6.170285 6.378872 5.449483 4.433465 3.403574 23 O 3.970333 5.454230 4.433479 5.449414 1.216920 16 17 18 19 20 16 O 0.000000 17 C 1.409903 0.000000 18 C 2.356456 1.497085 0.000000 19 C 2.356456 2.303928 1.348886 0.000000 20 H 3.383388 2.268126 1.090477 2.216562 0.000000 21 H 3.383388 3.379548 2.216562 1.090477 2.760802 22 O 2.239875 1.216920 2.508835 3.505488 2.929311 23 O 2.239875 3.403574 3.505488 2.508835 4.566107 21 22 23 21 H 0.000000 22 O 4.566107 0.000000 23 O 2.929311 4.443808 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): 1.0953189 0.6143991 0.5272452 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5483791563 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) = -0.950372890094E-01 A.U. after 11 cycles Convg = 0.8134D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=9.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.54D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.33D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205745 -0.000010658 0.000148278 2 6 0.000113063 0.000015464 0.000053512 3 6 -0.000000487 -0.000006958 -0.000032097 4 6 -0.000000495 0.000006961 -0.000032102 5 6 0.000113056 -0.000015468 0.000053508 6 6 0.000205750 0.000010656 0.000148278 7 1 0.000019075 0.000003018 0.000025103 8 1 0.000008721 0.000001110 0.000004629 9 1 0.000011033 0.000001963 -0.000011072 10 1 0.000011041 -0.000001966 -0.000011073 11 1 0.000008716 -0.000001110 0.000004625 12 1 0.000019069 -0.000003020 0.000025101 13 1 -0.000012733 -0.000002191 -0.000009146 14 1 -0.000012729 0.000002189 -0.000009139 15 6 -0.000061818 -0.000002223 -0.000053312 16 8 0.000174785 -0.000000001 -0.000051063 17 6 -0.000061797 0.000002221 -0.000053301 18 6 -0.000390405 -0.000014553 -0.000093326 19 6 -0.000390435 0.000014556 -0.000093336 20 1 -0.000057605 0.000016556 0.000012677 21 1 -0.000057607 -0.000016553 0.000012673 22 8 0.000078025 0.000037676 -0.000019714 23 8 0.000078031 -0.000037668 -0.000019705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390435 RMS 0.000089966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.18485 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768317 -0.723971 -0.413326 2 6 0 2.083731 -1.408737 0.516284 3 6 0 1.282707 -0.760841 1.581295 4 6 0 1.282713 0.760873 1.581297 5 6 0 2.083697 1.408766 0.516253 6 6 0 2.768293 0.723996 -0.413346 7 1 0 3.356552 -1.231047 -1.192281 8 1 0 2.084803 -2.510058 0.534335 9 1 0 0.218892 -1.124916 1.488218 10 1 0 0.218897 1.124956 1.488269 11 1 0 2.084736 2.510087 0.534275 12 1 0 3.356503 1.231070 -1.192322 13 1 0 1.658128 1.129744 2.575615 14 1 0 1.658073 -1.129716 2.575630 15 6 0 -1.679796 1.136790 -0.408047 16 8 0 -1.952072 -0.000015 0.380221 17 6 0 -1.679794 -1.136815 -0.408055 18 6 0 -1.216241 -0.674450 -1.754385 19 6 0 -1.216242 0.674436 -1.754380 20 1 0 -0.939556 -1.380418 -2.538097 21 1 0 -0.939559 1.380411 -2.538087 22 8 0 -1.855673 -2.221913 0.113970 23 8 0 -1.855675 2.221885 0.113987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342288 0.000000 3 C 2.487350 1.481776 0.000000 4 C 2.896602 2.546192 1.521714 0.000000 5 C 2.425158 2.817503 2.546192 1.481776 0.000000 6 C 1.447967 2.425158 2.896602 2.487350 1.342288 7 H 1.099963 2.137953 3.494947 3.995159 3.392325 8 H 2.134328 1.101469 2.190718 3.526821 3.918866 9 H 3.205650 2.121988 1.128236 2.167160 3.292683 10 H 3.678877 3.292714 2.167158 1.128236 2.121990 11 H 3.438657 3.918866 3.526822 2.190718 1.101469 12 H 2.185174 3.392325 3.995159 3.494947 2.137953 13 H 3.688163 3.296342 2.168853 1.125020 2.121305 14 H 3.214207 2.121307 1.125020 2.168852 3.296373 15 C 4.821635 4.636619 4.041647 3.588212 3.884866 16 O 4.841064 4.276765 3.533444 3.533464 4.276751 17 C 4.467231 3.884902 3.588214 4.041682 4.636614 18 C 4.204473 4.072460 4.168808 4.408140 4.514995 19 C 4.430652 4.515014 4.408117 4.168812 4.072421 20 H 4.323643 4.297709 4.721411 5.147137 5.123345 21 H 4.763546 5.123359 5.147109 4.721403 4.297659 22 O 4.889084 4.042525 3.759947 4.571600 5.372364 23 O 5.507942 5.372353 4.571552 3.759925 4.042479 6 7 8 9 10 6 C 0.000000 7 H 2.185174 0.000000 8 H 3.438657 2.496881 0.000000 9 H 3.678841 4.128105 2.511998 0.000000 10 H 3.205671 4.751945 4.195822 2.249872 0.000000 11 H 2.134328 4.312146 5.020145 4.195787 2.511981 12 H 1.099963 2.462118 4.312146 4.751902 4.128123 13 H 3.214185 4.759729 4.194882 2.887443 1.803810 14 H 3.688199 4.134278 2.500865 1.803810 2.887408 15 C 4.467205 5.620185 5.325391 3.509438 2.683503 16 O 4.841052 5.671833 4.756094 2.684426 2.684480 17 C 4.821631 5.097909 4.116563 2.683468 3.509512 18 C 4.430638 4.640711 4.416400 3.574493 3.976466 19 C 4.204444 4.985707 5.126024 3.976395 3.574544 20 H 4.763536 4.504451 4.456756 4.197439 4.881653 21 H 4.323606 5.204563 5.807089 4.881578 4.197478 22 O 5.507949 5.464009 3.973296 2.719518 4.170619 23 O 4.889052 6.387205 6.172143 4.170541 2.719513 11 12 13 14 15 11 H 0.000000 12 H 2.496881 0.000000 13 H 2.500882 4.134259 0.000000 14 H 4.194918 4.759773 2.259460 0.000000 15 C 4.116505 5.097870 4.477055 5.018042 0.000000 16 O 4.756066 5.671810 4.373746 4.373693 1.409903 17 C 5.325370 5.620164 5.018097 4.477028 2.273605 18 C 5.125982 4.985670 5.501455 5.217085 2.303931 19 C 4.416335 4.640663 5.217104 5.501421 1.497086 20 H 5.807051 5.204527 6.260905 5.741143 3.379557 21 H 4.456673 4.504390 5.741146 6.260872 2.268121 22 O 6.172139 6.387196 5.444272 4.427084 3.403575 23 O 3.973228 5.463969 4.427098 5.444202 1.216915 16 17 18 19 20 16 O 0.000000 17 C 1.409903 0.000000 18 C 2.356449 1.497086 0.000000 19 C 2.356449 2.303931 1.348886 0.000000 20 H 3.383383 2.268121 1.090482 2.216572 0.000000 21 H 3.383383 3.379557 2.216572 1.090482 2.760829 22 O 2.239869 1.216915 2.508837 3.505487 2.929308 23 O 2.239869 3.403575 3.505487 2.508837 4.566115 21 22 23 21 H 0.000000 22 O 4.566115 0.000000 23 O 2.929308 4.443798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955679 0.6116923 0.5251947 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.3134448220 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) = -0.950949350702E-01 A.U. after 11 cycles Convg = 0.8202D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=9.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.49D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.28D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190138 -0.000010467 0.000139636 2 6 0.000105623 0.000015182 0.000050318 3 6 0.000001068 -0.000006815 -0.000029498 4 6 0.000001050 0.000006810 -0.000029509 5 6 0.000105626 -0.000015187 0.000050308 6 6 0.000190131 0.000010466 0.000139630 7 1 0.000017255 0.000002964 0.000023857 8 1 0.000008128 0.000001091 0.000004357 9 1 0.000010939 0.000001910 -0.000010118 10 1 0.000010934 -0.000001912 -0.000010122 11 1 0.000008133 -0.000001091 0.000004359 12 1 0.000017263 -0.000002963 0.000023859 13 1 -0.000011822 -0.000002140 -0.000009037 14 1 -0.000011819 0.000002142 -0.000009038 15 6 -0.000057266 -0.000002004 -0.000051673 16 8 0.000166502 0.000000004 -0.000057469 17 6 -0.000057281 0.000002008 -0.000051684 18 6 -0.000368167 -0.000014675 -0.000080778 19 6 -0.000368141 0.000014680 -0.000080767 20 1 -0.000054649 0.000016678 0.000014547 21 1 -0.000054648 -0.000016681 0.000014551 22 8 0.000075512 0.000038160 -0.000022863 23 8 0.000075491 -0.000038160 -0.000022869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368167 RMS 0.000084598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.45019 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779357 -0.723969 -0.406235 2 6 0 2.089400 -1.408733 0.519392 3 6 0 1.282568 -0.760840 1.579998 4 6 0 1.282574 0.760872 1.579999 5 6 0 2.089367 1.408762 0.519362 6 6 0 2.779335 0.723994 -0.406255 7 1 0 3.371894 -1.231043 -1.181920 8 1 0 2.090166 -2.510051 0.537285 9 1 0 0.219252 -1.124899 1.481255 10 1 0 0.219255 1.124937 1.481303 11 1 0 2.090100 2.510080 0.537226 12 1 0 3.371847 1.231065 -1.181961 13 1 0 1.652601 1.129720 2.576347 14 1 0 1.652550 -1.129691 2.576361 15 6 0 -1.683306 1.136795 -0.410066 16 8 0 -1.946313 -0.000015 0.381335 17 6 0 -1.683304 -1.136819 -0.410075 18 6 0 -1.235783 -0.674449 -1.761816 19 6 0 -1.235784 0.674436 -1.761811 20 1 0 -0.968542 -1.380431 -2.548794 21 1 0 -0.968544 1.380423 -2.548784 22 8 0 -1.852843 -2.221907 0.114054 23 8 0 -1.852846 2.221879 0.114070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342285 0.000000 3 C 2.487339 1.481765 0.000000 4 C 2.896591 2.546182 1.521711 0.000000 5 C 2.425151 2.817495 2.546182 1.481765 0.000000 6 C 1.447964 2.425151 2.896591 2.487340 1.342285 7 H 1.099960 2.137950 3.494934 3.995145 3.392316 8 H 2.134315 1.101464 2.190709 3.526811 3.918854 9 H 3.205854 2.122074 1.128242 2.167149 3.292720 10 H 3.679046 3.292749 2.167147 1.128242 2.122075 11 H 3.438644 3.918854 3.526811 2.190709 1.101464 12 H 2.185167 3.392316 3.995145 3.494934 2.137950 13 H 3.688027 3.296301 2.168837 1.125024 2.121277 14 H 3.214061 2.121279 1.125024 2.168836 3.296331 15 C 4.835061 4.645096 4.044475 3.591395 3.894979 16 O 4.845238 4.276742 3.527225 3.527244 4.276729 17 C 4.481719 3.895015 3.591399 4.044509 4.645092 18 C 4.238089 4.098771 4.185365 4.423799 4.538740 19 C 4.462564 4.538759 4.423777 4.185367 4.098733 20 H 4.366721 4.331926 4.743239 5.167169 5.152085 21 H 4.802681 5.152099 5.167142 4.743230 4.331875 22 O 4.896100 4.045594 3.756929 4.569114 5.374668 23 O 5.514168 5.374657 4.569068 3.756907 4.045549 6 7 8 9 10 6 C 0.000000 7 H 2.185167 0.000000 8 H 3.438644 2.496869 0.000000 9 H 3.679011 4.128308 2.511981 0.000000 10 H 3.205875 4.752108 4.195785 2.249836 0.000000 11 H 2.134315 4.312129 5.020131 4.195752 2.511964 12 H 1.099960 2.462108 4.312130 4.752067 4.128325 13 H 3.214040 4.759595 4.194899 2.887391 1.803781 14 H 3.688061 4.134138 2.500946 1.803780 2.887358 15 C 4.481693 5.635376 5.332546 3.508858 2.682752 16 O 4.845227 5.678250 4.755813 2.676725 2.676776 17 C 4.835058 5.114651 4.125813 2.682721 3.508929 18 C 4.462551 4.677260 4.440409 3.582952 3.984062 19 C 4.238061 5.019743 5.146722 3.983995 3.582999 20 H 4.802672 4.553026 4.489501 4.209210 4.891770 21 H 4.366683 5.246663 5.832265 4.891699 4.209245 22 O 5.514175 5.473504 3.976113 2.714083 4.167053 23 O 4.896069 6.395324 6.173947 4.166978 2.714077 11 12 13 14 15 11 H 0.000000 12 H 2.496869 0.000000 13 H 2.500962 4.134120 0.000000 14 H 4.194933 4.759636 2.259412 0.000000 15 C 4.125756 5.114613 4.477386 5.018331 0.000000 16 O 4.755787 5.678228 4.364237 4.364186 1.409903 17 C 5.332526 5.635356 5.018384 4.477362 2.273614 18 C 5.146681 5.019708 5.515202 5.231586 2.303934 19 C 4.440345 4.677213 5.231603 5.515169 1.497086 20 H 5.832228 5.246629 6.279994 5.761963 3.379567 21 H 4.489419 4.552966 5.761963 6.279962 2.268117 22 O 6.173944 6.395315 5.439158 4.420823 3.403576 23 O 3.976046 5.473465 4.420835 5.439090 1.216910 16 17 18 19 20 16 O 0.000000 17 C 1.409903 0.000000 18 C 2.356441 1.497086 0.000000 19 C 2.356441 2.303934 1.348886 0.000000 20 H 3.383377 2.268117 1.090487 2.216582 0.000000 21 H 3.383377 3.379567 2.216582 1.090487 2.760854 22 O 2.239862 1.216910 2.508840 3.505487 2.929305 23 O 2.239862 3.403576 3.505487 2.508840 4.566123 21 22 23 21 H 0.000000 22 O 4.566123 0.000000 23 O 2.929305 4.443786 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): 1.0958716 0.6090029 0.5231429 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0808332325 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) = -0.951489148144E-01 A.U. after 11 cycles Convg = 0.9149D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.55D-04 Max=9.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.42D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.43D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.21D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175664 -0.000010203 0.000131329 2 6 0.000098884 0.000014793 0.000047502 3 6 0.000002866 -0.000006627 -0.000026700 4 6 0.000002861 0.000006629 -0.000026704 5 6 0.000098874 -0.000014798 0.000047498 6 6 0.000175669 0.000010201 0.000131330 7 1 0.000015612 0.000002887 0.000022602 8 1 0.000007607 0.000001064 0.000004125 9 1 0.000010787 0.000001848 -0.000009195 10 1 0.000010796 -0.000001851 -0.000009195 11 1 0.000007601 -0.000001064 0.000004120 12 1 0.000015604 -0.000002889 0.000022600 13 1 -0.000010898 -0.000002081 -0.000008845 14 1 -0.000010893 0.000002078 -0.000008836 15 6 -0.000053245 -0.000001813 -0.000050262 16 8 0.000158337 0.000000001 -0.000063440 17 6 -0.000053223 0.000001810 -0.000050251 18 6 -0.000347249 -0.000014789 -0.000069227 19 6 -0.000347279 0.000014792 -0.000069238 20 1 -0.000051837 0.000016797 0.000016285 21 1 -0.000051840 -0.000016794 0.000016281 22 8 0.000072648 0.000038614 -0.000025893 23 8 0.000072653 -0.000038604 -0.000025885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347279 RMS 0.000079611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.71554 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790281 -0.723968 -0.399140 2 6 0 2.095062 -1.408729 0.522539 3 6 0 1.282538 -0.760838 1.578777 4 6 0 1.282543 0.760870 1.578779 5 6 0 2.095027 1.408757 0.522507 6 6 0 2.790258 0.723993 -0.399161 7 1 0 3.387033 -1.231038 -1.171584 8 1 0 2.095527 -2.510044 0.540272 9 1 0 0.219743 -1.124883 1.474462 10 1 0 0.219745 1.124920 1.474510 11 1 0 2.095459 2.510073 0.540211 12 1 0 3.386984 1.231060 -1.171626 13 1 0 1.647263 1.129697 2.577094 14 1 0 1.647211 -1.129668 2.577109 15 6 0 -1.686809 1.136800 -0.412128 16 8 0 -1.940498 -0.000015 0.382301 17 6 0 -1.686807 -1.136824 -0.412137 18 6 0 -1.255431 -0.674449 -1.769116 19 6 0 -1.255433 0.674436 -1.769111 20 1 0 -0.997702 -1.380443 -2.559255 21 1 0 -0.997705 1.380436 -2.559245 22 8 0 -1.849949 -2.221901 0.114028 23 8 0 -1.849953 2.221874 0.114044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342282 0.000000 3 C 2.487329 1.481755 0.000000 4 C 2.896581 2.546171 1.521708 0.000000 5 C 2.425145 2.817486 2.546171 1.481755 0.000000 6 C 1.447961 2.425145 2.896581 2.487329 1.342282 7 H 1.099956 2.137947 3.494922 3.995131 3.392307 8 H 2.134302 1.101458 2.190700 3.526800 3.918842 9 H 3.206054 2.122156 1.128248 2.167138 3.292756 10 H 3.679213 3.292786 2.167137 1.128248 2.122158 11 H 3.438631 3.918842 3.526801 2.190700 1.101458 12 H 2.185160 3.392307 3.995131 3.494922 2.137947 13 H 3.687890 3.296259 2.168820 1.125028 2.121248 14 H 3.213916 2.121250 1.125027 2.168819 3.296290 15 C 4.848398 4.653586 4.047438 3.594730 3.905097 16 O 4.849229 4.276667 3.521131 3.521150 4.276652 17 C 4.496102 3.905135 3.594734 4.047471 4.653580 18 C 4.271659 4.125124 4.202040 4.439578 4.562549 19 C 4.494458 4.562570 4.439557 4.202042 4.125084 20 H 4.409747 4.366170 4.765156 5.187298 5.180914 21 H 4.841839 5.180930 5.187272 4.765148 4.366119 22 O 4.902946 4.048610 3.754021 4.566720 5.376930 23 O 5.520245 5.376921 4.566674 3.753999 4.048563 6 7 8 9 10 6 C 0.000000 7 H 2.185160 0.000000 8 H 3.438631 2.496857 0.000000 9 H 3.679178 4.128506 2.511962 0.000000 10 H 3.206075 4.752270 4.195751 2.249802 0.000000 11 H 2.134302 4.312113 5.020118 4.195717 2.511945 12 H 1.099956 2.462098 4.312113 4.752228 4.128524 13 H 3.213895 4.759460 4.194913 2.887341 1.803751 14 H 3.687925 4.134000 2.501026 1.803751 2.887307 15 C 4.496076 5.650425 5.339720 3.508471 2.682256 16 O 4.849218 5.684414 4.755492 2.669228 2.669279 17 C 4.848393 5.131227 4.135078 2.682224 3.508541 18 C 4.494443 4.713736 4.464482 3.591632 3.991865 19 C 4.271631 5.053747 5.167504 3.991798 3.591680 20 H 4.841827 4.601506 4.522293 4.221179 4.902069 21 H 4.409710 5.288793 5.857553 4.901999 4.221215 22 O 5.520251 5.482754 3.978881 2.708848 4.163624 23 O 4.902915 6.403238 6.175721 4.163550 2.708842 11 12 13 14 15 11 H 0.000000 12 H 2.496857 0.000000 13 H 2.501042 4.133982 0.000000 14 H 4.194948 4.759502 2.259364 0.000000 15 C 4.135018 5.131188 4.477894 5.018774 0.000000 16 O 4.755462 5.684391 4.354927 4.354876 1.409902 17 C 5.339696 5.650403 5.018828 4.477869 2.273624 18 C 5.167459 5.053710 5.529025 5.246162 2.303937 19 C 4.464415 4.713688 5.246179 5.528992 1.497086 20 H 5.857512 5.288755 6.299104 5.782792 3.379576 21 H 4.522208 4.601445 5.782794 6.299073 2.268112 22 O 6.175715 6.403227 5.434188 4.414733 3.403576 23 O 3.978812 5.482715 4.414746 5.434120 1.216905 16 17 18 19 20 16 O 0.000000 17 C 1.409902 0.000000 18 C 2.356432 1.497086 0.000000 19 C 2.356432 2.303937 1.348886 0.000000 20 H 3.383371 2.268112 1.090491 2.216592 0.000000 21 H 3.383371 3.379576 2.216592 1.090491 2.760878 22 O 2.239855 1.216905 2.508842 3.505486 2.929304 23 O 2.239855 3.403576 3.505486 2.508842 4.566130 21 22 23 21 H 0.000000 22 O 4.566130 0.000000 23 O 2.929304 4.443775 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0962282 0.6063251 0.5210864 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.8498069948 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) = -0.951994745313E-01 A.U. after 11 cycles Convg = 0.8723D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.57D-04 Max=9.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.35D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.37D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.31D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162304 -0.000009876 0.000123392 2 6 0.000092706 0.000014325 0.000044996 3 6 0.000004743 -0.000006422 -0.000023851 4 6 0.000004726 0.000006414 -0.000023861 5 6 0.000092710 -0.000014330 0.000044983 6 6 0.000162296 0.000009874 0.000123388 7 1 0.000014106 0.000002797 0.000021352 8 1 0.000007126 0.000001030 0.000003909 9 1 0.000010607 0.000001782 -0.000008312 10 1 0.000010601 -0.000001785 -0.000008316 11 1 0.000007133 -0.000001031 0.000003912 12 1 0.000014115 -0.000002795 0.000021354 13 1 -0.000009989 -0.000002009 -0.000008577 14 1 -0.000009986 0.000002012 -0.000008580 15 6 -0.000049598 -0.000001655 -0.000048953 16 8 0.000150385 0.000000004 -0.000068966 17 6 -0.000049613 0.000001661 -0.000048963 18 6 -0.000327641 -0.000014890 -0.000058608 19 6 -0.000327613 0.000014895 -0.000058597 20 1 -0.000049166 0.000016900 0.000017883 21 1 -0.000049164 -0.000016903 0.000017888 22 8 0.000069617 0.000039002 -0.000028734 23 8 0.000069595 -0.000039001 -0.000028740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327641 RMS 0.000074982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.98089 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801084 -0.723967 -0.392048 2 6 0 2.100722 -1.408725 0.525726 3 6 0 1.282632 -0.760837 1.577648 4 6 0 1.282636 0.760868 1.577648 5 6 0 2.100688 1.408753 0.525695 6 6 0 2.801062 0.723991 -0.392068 7 1 0 3.401956 -1.231033 -1.161289 8 1 0 2.100893 -2.510038 0.543299 9 1 0 0.220378 -1.124868 1.467863 10 1 0 0.220379 1.124903 1.467907 11 1 0 2.100826 2.510066 0.543239 12 1 0 3.401909 1.231055 -1.161330 13 1 0 1.642132 1.129674 2.577868 14 1 0 1.642084 -1.129643 2.577883 15 6 0 -1.690310 1.136805 -0.414236 16 8 0 -1.934634 -0.000015 0.383115 17 6 0 -1.690308 -1.136828 -0.414245 18 6 0 -1.275187 -0.674449 -1.776282 19 6 0 -1.275188 0.674437 -1.776277 20 1 0 -1.027033 -1.380454 -2.569477 21 1 0 -1.027036 1.380447 -2.569467 22 8 0 -1.847002 -2.221895 0.113886 23 8 0 -1.847005 2.221868 0.113903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342279 0.000000 3 C 2.487319 1.481745 0.000000 4 C 2.896571 2.546161 1.521705 0.000000 5 C 2.425139 2.817477 2.546161 1.481745 0.000000 6 C 1.447958 2.425139 2.896571 2.487320 1.342279 7 H 1.099952 2.137944 3.494909 3.995118 3.392298 8 H 2.134290 1.101453 2.190692 3.526790 3.918830 9 H 3.206249 2.122236 1.128253 2.167129 3.292792 10 H 3.679374 3.292820 2.167127 1.128253 2.122238 11 H 3.438618 3.918830 3.526790 2.190692 1.101453 12 H 2.185153 3.392298 3.995118 3.494910 2.137944 13 H 3.687758 3.296219 2.168804 1.125031 2.121220 14 H 3.213774 2.121222 1.125031 2.168803 3.296247 15 C 4.861644 4.662100 4.050560 3.598242 3.915239 16 O 4.853041 4.276552 3.515190 3.515207 4.276538 17 C 4.510383 3.915275 3.598247 4.050591 4.662094 18 C 4.305176 4.151526 4.218857 4.455496 4.586433 19 C 4.526325 4.586453 4.455476 4.218857 4.151486 20 H 4.452714 4.400447 4.787184 5.207541 5.209838 21 H 4.881005 5.209853 5.207516 4.787173 4.400396 22 O 4.909630 4.051590 3.751253 4.564440 5.379168 23 O 5.526180 5.379158 4.564396 3.751230 4.051544 6 7 8 9 10 6 C 0.000000 7 H 2.185153 0.000000 8 H 3.438618 2.496846 0.000000 9 H 3.679341 4.128698 2.511941 0.000000 10 H 3.206269 4.752425 4.195715 2.249772 0.000000 11 H 2.134290 4.312097 5.020104 4.195684 2.511925 12 H 1.099952 2.462089 4.312097 4.752385 4.128715 13 H 3.213755 4.759329 4.194929 2.887292 1.803723 14 H 3.687791 4.133865 2.501105 1.803723 2.887260 15 C 4.510358 5.665326 5.346920 3.508304 2.682040 16 O 4.853031 5.690324 4.755139 2.661964 2.662010 17 C 4.861640 5.147631 4.144370 2.682014 3.508369 18 C 4.526311 4.750123 4.488625 3.600566 3.999894 19 C 4.305148 5.087701 5.188375 3.999833 3.600608 20 H 4.880995 4.649868 4.555135 4.233377 4.912568 21 H 4.452677 5.330925 5.882952 4.912503 4.233407 22 O 5.526186 5.491761 3.981619 2.703846 4.160348 23 O 4.909599 6.410946 6.177476 4.160279 2.703837 11 12 13 14 15 11 H 0.000000 12 H 2.496846 0.000000 13 H 2.501120 4.133848 0.000000 14 H 4.194962 4.759369 2.259317 0.000000 15 C 4.144312 5.147594 4.478606 5.019404 0.000000 16 O 4.755112 5.690302 4.345848 4.345801 1.409901 17 C 5.346898 5.665306 5.019455 4.478585 2.273633 18 C 5.188331 5.087666 5.542945 5.260839 2.303940 19 C 4.488559 4.750076 5.260854 5.542914 1.497086 20 H 5.882912 5.330890 6.318256 5.803655 3.379584 21 H 4.555052 4.649809 5.803655 6.318225 2.268108 22 O 6.177471 6.410937 5.429390 4.408857 3.403576 23 O 3.981553 5.491724 4.408865 5.429325 1.216900 16 17 18 19 20 16 O 0.000000 17 C 1.409901 0.000000 18 C 2.356423 1.497086 0.000000 19 C 2.356423 2.303940 1.348886 0.000000 20 H 3.383364 2.268108 1.090496 2.216601 0.000000 21 H 3.383364 3.379584 2.216601 1.090496 2.760901 22 O 2.239847 1.216900 2.508844 3.505485 2.929303 23 O 2.239847 3.403576 3.505485 2.508844 4.566136 21 22 23 21 H 0.000000 22 O 4.566136 0.000000 23 O 2.929303 4.443763 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0966366 0.6036554 0.5190231 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.6198459037 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) = -0.952468446267E-01 A.U. after 11 cycles Convg = 0.9101D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.59D-04 Max=9.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.27D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.31D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149976 -0.000009518 0.000115845 2 6 0.000087029 0.000013811 0.000042703 3 6 0.000006521 -0.000006188 -0.000021087 4 6 0.000006517 0.000006192 -0.000021090 5 6 0.000087017 -0.000013817 0.000042702 6 6 0.000149984 0.000009516 0.000115848 7 1 0.000012758 0.000002694 0.000020134 8 1 0.000006697 0.000000994 0.000003720 9 1 0.000010379 0.000001713 -0.000007493 10 1 0.000010391 -0.000001716 -0.000007494 11 1 0.000006689 -0.000000994 0.000003714 12 1 0.000012748 -0.000002696 0.000020133 13 1 -0.000009123 -0.000001938 -0.000008283 14 1 -0.000009117 0.000001935 -0.000008273 15 6 -0.000046320 -0.000001534 -0.000047776 16 8 0.000142706 0.000000001 -0.000074008 17 6 -0.000046298 0.000001533 -0.000047764 18 6 -0.000309119 -0.000014982 -0.000048784 19 6 -0.000309153 0.000014984 -0.000048795 20 1 -0.000046616 0.000016999 0.000019372 21 1 -0.000046620 -0.000016996 0.000019368 22 8 0.000066476 0.000039355 -0.000031350 23 8 0.000066478 -0.000039346 -0.000031342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309153 RMS 0.000070687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.24624 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811768 -0.723965 -0.384962 2 6 0 2.106387 -1.408720 0.528960 3 6 0 1.282859 -0.760836 1.576616 4 6 0 1.282862 0.760867 1.576616 5 6 0 2.106351 1.408748 0.528927 6 6 0 2.811744 0.723989 -0.384983 7 1 0 3.416662 -1.231029 -1.151041 8 1 0 2.106273 -2.510031 0.546374 9 1 0 0.221164 -1.124854 1.461464 10 1 0 0.221164 1.124888 1.461509 11 1 0 2.106203 2.510059 0.546310 12 1 0 3.416613 1.231051 -1.151083 13 1 0 1.637226 1.129650 2.578678 14 1 0 1.637178 -1.129620 2.578693 15 6 0 -1.693814 1.136809 -0.416393 16 8 0 -1.928726 -0.000015 0.383773 17 6 0 -1.693812 -1.136833 -0.416401 18 6 0 -1.295047 -0.674449 -1.783315 19 6 0 -1.295049 0.674437 -1.783310 20 1 0 -1.056529 -1.380464 -2.579457 21 1 0 -1.056533 1.380458 -2.579447 22 8 0 -1.844008 -2.221889 0.113625 23 8 0 -1.844012 2.221861 0.113642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342276 0.000000 3 C 2.487310 1.481734 0.000000 4 C 2.896561 2.546151 1.521703 0.000000 5 C 2.425133 2.817468 2.546151 1.481734 0.000000 6 C 1.447955 2.425133 2.896561 2.487310 1.342276 7 H 1.099949 2.137942 3.494897 3.995105 3.392289 8 H 2.134277 1.101448 2.190683 3.526780 3.918818 9 H 3.206435 2.122312 1.128258 2.167119 3.292825 10 H 3.679530 3.292854 2.167118 1.128257 2.122314 11 H 3.438605 3.918818 3.526780 2.190683 1.101448 12 H 2.185147 3.392289 3.995105 3.494898 2.137942 13 H 3.687628 3.296177 2.168788 1.125035 2.121191 14 H 3.213638 2.121194 1.125034 2.168787 3.296207 15 C 4.874807 4.670647 4.053853 3.601947 3.925410 16 O 4.856680 4.276409 3.509416 3.509433 4.276393 17 C 4.524566 3.925448 3.601952 4.053883 4.670639 18 C 4.338637 4.177980 4.235823 4.471564 4.610389 19 C 4.558163 4.610412 4.471546 4.235824 4.177940 20 H 4.495611 4.434759 4.809326 5.227906 5.238852 21 H 4.920174 5.238871 5.227882 4.809317 4.434707 22 O 4.916159 4.054549 3.748642 4.562290 5.381388 23 O 5.531979 5.381382 4.562247 3.748619 4.054502 6 7 8 9 10 6 C 0.000000 7 H 2.185147 0.000000 8 H 3.438605 2.496834 0.000000 9 H 3.679496 4.128881 2.511920 0.000000 10 H 3.206456 4.752575 4.195682 2.249742 0.000000 11 H 2.134277 4.312081 5.020090 4.195649 2.511903 12 H 1.099949 2.462079 4.312081 4.752534 4.128898 13 H 3.213618 4.759202 4.194943 2.887246 1.803697 14 H 3.687662 4.133735 2.501181 1.803696 2.887214 15 C 4.524541 5.680082 5.354160 3.508363 2.682126 16 O 4.856669 5.695983 4.754770 2.654940 2.654986 17 C 4.874801 5.163866 4.153704 2.682098 3.508427 18 C 4.558147 4.786414 4.512847 3.609757 4.008166 19 C 4.338609 5.121600 5.209343 4.008105 3.609800 20 H 4.920161 4.698100 4.588034 4.245807 4.923281 21 H 4.495575 5.373051 5.908469 4.923216 4.245839 22 O 5.531983 5.500531 3.984347 2.699090 4.157240 23 O 4.916128 6.418455 6.179225 4.157172 2.699083 11 12 13 14 15 11 H 0.000000 12 H 2.496834 0.000000 13 H 2.501197 4.133717 0.000000 14 H 4.194977 4.759242 2.259271 0.000000 15 C 4.153642 5.163828 4.479546 5.020234 0.000000 16 O 4.754739 5.695960 4.337023 4.336975 1.409900 17 C 5.354134 5.680059 5.020285 4.479524 2.273642 18 C 5.209295 5.121561 5.556976 5.275627 2.303942 19 C 4.512777 4.786365 5.275642 5.556946 1.497085 20 H 5.908424 5.373013 6.337456 5.824559 3.379593 21 H 4.587947 4.698040 5.824560 6.337427 2.268104 22 O 6.179216 6.418443 5.424785 4.403211 3.403576 23 O 3.984277 5.500492 4.403220 5.424720 1.216895 16 17 18 19 20 16 O 0.000000 17 C 1.409900 0.000000 18 C 2.356413 1.497085 0.000000 19 C 2.356413 2.303942 1.348886 0.000000 20 H 3.383356 2.268104 1.090500 2.216610 0.000000 21 H 3.383356 3.379593 2.216610 1.090500 2.760923 22 O 2.239839 1.216895 2.508846 3.505485 2.929302 23 O 2.239839 3.403576 3.505485 2.508846 4.566143 21 22 23 21 H 0.000000 22 O 4.566143 0.000000 23 O 2.929302 4.443750 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970969 0.6009916 0.5169517 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.3906418298 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) = -0.952912404606E-01 A.U. after 11 cycles Convg = 0.8758D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.61D-04 Max=9.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.24D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.06D-07 Max=9.60D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138650 -0.000009131 0.000108718 2 6 0.000081744 0.000013274 0.000040594 3 6 0.000008120 -0.000005966 -0.000018497 4 6 0.000008103 0.000005954 -0.000018509 5 6 0.000081744 -0.000013279 0.000040577 6 6 0.000138638 0.000009130 0.000108713 7 1 0.000011523 0.000002591 0.000018962 8 1 0.000006285 0.000000955 0.000003535 9 1 0.000010146 0.000001646 -0.000006736 10 1 0.000010139 -0.000001648 -0.000006739 11 1 0.000006294 -0.000000956 0.000003540 12 1 0.000011534 -0.000002589 0.000018964 13 1 -0.000008312 -0.000001859 -0.000007964 14 1 -0.000008311 0.000001863 -0.000007967 15 6 -0.000043280 -0.000001434 -0.000046610 16 8 0.000135351 0.000000005 -0.000078602 17 6 -0.000043290 0.000001438 -0.000046622 18 6 -0.000291714 -0.000015059 -0.000039715 19 6 -0.000291687 0.000015064 -0.000039706 20 1 -0.000044191 0.000017083 0.000020742 21 1 -0.000044190 -0.000017087 0.000020748 22 8 0.000063363 0.000039655 -0.000033709 23 8 0.000063342 -0.000039650 -0.000033717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291714 RMS 0.000066703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.51159 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822332 -0.723964 -0.377886 2 6 0 2.112057 -1.408716 0.532237 3 6 0 1.283219 -0.760835 1.575685 4 6 0 1.283222 0.760866 1.575685 5 6 0 2.112023 1.408743 0.532205 6 6 0 2.822310 0.723988 -0.377906 7 1 0 3.431149 -1.231024 -1.140847 8 1 0 2.111666 -2.510024 0.549493 9 1 0 0.222100 -1.124841 1.455270 10 1 0 0.222098 1.124873 1.455311 11 1 0 2.111598 2.510052 0.549431 12 1 0 3.431103 1.231046 -1.140888 13 1 0 1.632541 1.129629 2.579527 14 1 0 1.632497 -1.129597 2.579542 15 6 0 -1.697322 1.136814 -0.418597 16 8 0 -1.922777 -0.000015 0.384276 17 6 0 -1.697319 -1.136837 -0.418605 18 6 0 -1.315009 -0.674450 -1.790210 19 6 0 -1.315010 0.674437 -1.790205 20 1 0 -1.086184 -1.380474 -2.589189 21 1 0 -1.086187 1.380469 -2.589179 22 8 0 -1.840974 -2.221882 0.113243 23 8 0 -1.840979 2.221855 0.113259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342274 0.000000 3 C 2.487301 1.481725 0.000000 4 C 2.896552 2.546142 1.521701 0.000000 5 C 2.425128 2.817460 2.546142 1.481725 0.000000 6 C 1.447952 2.425128 2.896552 2.487301 1.342274 7 H 1.099945 2.137940 3.494886 3.995092 3.392281 8 H 2.134265 1.101443 2.190675 3.526770 3.918806 9 H 3.206614 2.122384 1.128262 2.167110 3.292857 10 H 3.679677 3.292884 2.167109 1.128261 2.122386 11 H 3.438592 3.918806 3.526771 2.190675 1.101443 12 H 2.185140 3.392281 3.995092 3.494886 2.137940 13 H 3.687506 3.296138 2.168773 1.125038 2.121164 14 H 3.213507 2.121166 1.125038 2.168772 3.296166 15 C 4.887885 4.679228 4.057321 3.605847 3.935616 16 O 4.860150 4.276239 3.503815 3.503830 4.276224 17 C 4.538653 3.935654 3.605854 4.057350 4.679221 18 C 4.372037 4.204484 4.252940 4.487781 4.634420 19 C 4.589965 4.634442 4.487763 4.252939 4.204444 20 H 4.538432 4.469099 4.831584 5.248389 5.267956 21 H 4.959332 5.267974 5.248367 4.831572 4.469047 22 O 4.922539 4.057493 3.746195 4.560276 5.383600 23 O 5.537647 5.383594 4.560235 3.746172 4.057448 6 7 8 9 10 6 C 0.000000 7 H 2.185140 0.000000 8 H 3.438592 2.496823 0.000000 9 H 3.679646 4.129055 2.511897 0.000000 10 H 3.206633 4.752715 4.195647 2.249714 0.000000 11 H 2.134265 4.312065 5.020076 4.195616 2.511882 12 H 1.099945 2.462070 4.312065 4.752677 4.129072 13 H 3.213488 4.759081 4.194958 2.887201 1.803672 14 H 3.687537 4.133610 2.501256 1.803671 2.887171 15 C 4.538628 5.694692 5.361437 3.508652 2.682508 16 O 4.860139 5.701396 4.754385 2.648162 2.648203 17 C 4.887880 5.179932 4.163079 2.682485 3.508712 18 C 4.589949 4.822599 4.537140 3.619212 4.016674 19 C 4.372009 5.155432 5.230400 4.016618 3.619250 20 H 4.959320 4.746191 4.620979 4.258475 4.934202 21 H 4.538396 5.415153 5.934093 4.934142 4.258502 22 O 5.537652 5.509068 3.987067 2.694589 4.154297 23 O 4.922510 6.425768 6.180969 4.154234 2.694580 11 12 13 14 15 11 H 0.000000 12 H 2.496823 0.000000 13 H 2.501271 4.133594 0.000000 14 H 4.194989 4.759119 2.259226 0.000000 15 C 4.163020 5.179896 4.480713 5.021270 0.000000 16 O 4.754355 5.701374 4.328454 4.328409 1.409898 17 C 5.361413 5.694671 5.021318 4.480694 2.273651 18 C 5.230354 5.155396 5.571118 5.290528 2.303945 19 C 4.537072 4.822553 5.290540 5.571089 1.497085 20 H 5.934049 5.415117 6.356706 5.845507 3.379600 21 H 4.620894 4.746133 5.845505 6.356678 2.268100 22 O 6.180962 6.425757 5.420377 4.397809 3.403575 23 O 3.987000 5.509032 4.397815 5.420315 1.216890 16 17 18 19 20 16 O 0.000000 17 C 1.409898 0.000000 18 C 2.356402 1.497085 0.000000 19 C 2.356402 2.303945 1.348887 0.000000 20 H 3.383349 2.268100 1.090504 2.216619 0.000000 21 H 3.383349 3.379600 2.216619 1.090504 2.760943 22 O 2.239831 1.216890 2.508848 3.505484 2.929302 23 O 2.239831 3.403575 3.505484 2.508848 4.566149 21 22 23 21 H 0.000000 22 O 4.566149 0.000000 23 O 2.929302 4.443736 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): 1.0976096 0.5983330 0.5148719 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.1620699986 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) = -0.953328628430E-01 A.U. after 11 cycles Convg = 0.8818D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.17D-07 Max=9.31D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.75D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128221 -0.000008756 0.000102018 2 6 0.000076823 0.000012743 0.000038584 3 6 0.000009458 -0.000005738 -0.000016162 4 6 0.000009455 0.000005741 -0.000016161 5 6 0.000076813 -0.000012749 0.000038585 6 6 0.000128226 0.000008753 0.000102020 7 1 0.000010422 0.000002484 0.000017853 8 1 0.000005922 0.000000917 0.000003373 9 1 0.000009882 0.000001581 -0.000006051 10 1 0.000009893 -0.000001584 -0.000006051 11 1 0.000005912 -0.000000917 0.000003364 12 1 0.000010411 -0.000002487 0.000017851 13 1 -0.000007577 -0.000001791 -0.000007661 14 1 -0.000007572 0.000001787 -0.000007652 15 6 -0.000040494 -0.000001362 -0.000045528 16 8 0.000128343 0.000000000 -0.000082729 17 6 -0.000040477 0.000001364 -0.000045512 18 6 -0.000275230 -0.000015134 -0.000031287 19 6 -0.000275260 0.000015137 -0.000031295 20 1 -0.000041872 0.000017167 0.000022022 21 1 -0.000041875 -0.000017164 0.000022019 22 8 0.000060290 0.000039925 -0.000035804 23 8 0.000060287 -0.000039918 -0.000035793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275260 RMS 0.000063011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.77694 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.832782 -0.723963 -0.370819 2 6 0 2.117736 -1.408712 0.535558 3 6 0 1.283709 -0.760834 1.574852 4 6 0 1.283711 0.760864 1.574852 5 6 0 2.117699 1.408739 0.535525 6 6 0 2.832758 0.723986 -0.370840 7 1 0 3.445428 -1.231020 -1.130706 8 1 0 2.117078 -2.510017 0.552660 9 1 0 0.223180 -1.124827 1.449272 10 1 0 0.223177 1.124859 1.449315 11 1 0 2.117007 2.510045 0.552595 12 1 0 3.445379 1.231041 -1.130750 13 1 0 1.628076 1.129607 2.580415 14 1 0 1.628030 -1.129576 2.580431 15 6 0 -1.700833 1.136818 -0.420848 16 8 0 -1.916787 -0.000015 0.384623 17 6 0 -1.700830 -1.136841 -0.420856 18 6 0 -1.335066 -0.674450 -1.796964 19 6 0 -1.335068 0.674438 -1.796959 20 1 0 -1.115988 -1.380484 -2.598668 21 1 0 -1.115993 1.380479 -2.598658 22 8 0 -1.837902 -2.221874 0.112738 23 8 0 -1.837908 2.221847 0.112754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342271 0.000000 3 C 2.487293 1.481715 0.000000 4 C 2.896544 2.546132 1.521698 0.000000 5 C 2.425122 2.817451 2.546132 1.481715 0.000000 6 C 1.447949 2.425122 2.896544 2.487293 1.342271 7 H 1.099941 2.137938 3.494875 3.995080 3.392272 8 H 2.134253 1.101438 2.190667 3.526761 3.918794 9 H 3.206782 2.122453 1.128266 2.167102 3.292886 10 H 3.679818 3.292914 2.167100 1.128265 2.122455 11 H 3.438580 3.918794 3.526761 2.190667 1.101438 12 H 2.185134 3.392273 3.995080 3.494875 2.137938 13 H 3.687387 3.296099 2.168759 1.125041 2.121137 14 H 3.213382 2.121140 1.125041 2.168758 3.296128 15 C 4.900885 4.687846 4.060959 3.609939 3.945856 16 O 4.863455 4.276047 3.498380 3.498395 4.276030 17 C 4.552648 3.945895 3.609945 4.060987 4.687836 18 C 4.405372 4.231033 4.270197 4.504138 4.658515 19 C 4.621729 4.658541 4.504121 4.270197 4.230991 20 H 4.581170 4.503459 4.853945 5.268984 5.297137 21 H 4.998476 5.297159 5.268963 4.853935 4.503406 22 O 4.928779 4.060429 3.743911 4.558396 5.385804 23 O 5.543193 5.385800 4.558356 3.743889 4.060383 6 7 8 9 10 6 C 0.000000 7 H 2.185134 0.000000 8 H 3.438580 2.496812 0.000000 9 H 3.679785 4.129219 2.511875 0.000000 10 H 3.206801 4.752849 4.195613 2.249686 0.000000 11 H 2.134253 4.312049 5.020062 4.195581 2.511859 12 H 1.099941 2.462061 4.312049 4.752809 4.129236 13 H 3.213362 4.758965 4.194971 2.887160 1.803649 14 H 3.687420 4.133493 2.501328 1.803649 2.887129 15 C 4.552623 5.709164 5.368759 3.509161 2.683182 16 O 4.863443 5.706570 4.753989 2.641616 2.641658 17 C 4.900877 5.195837 4.172501 2.683158 3.509220 18 C 4.621711 4.858682 4.561506 3.628914 4.025414 19 C 4.405343 5.189201 5.251550 4.025358 3.628953 20 H 4.998461 4.794139 4.653969 4.271363 4.945328 21 H 4.581134 5.457231 5.959825 4.945268 4.271393 22 O 5.543195 5.517384 3.989790 2.690333 4.151519 23 O 4.928750 6.432894 6.182716 4.151456 2.690325 11 12 13 14 15 11 H 0.000000 12 H 2.496812 0.000000 13 H 2.501343 4.133476 0.000000 14 H 4.195003 4.759005 2.259183 0.000000 15 C 4.172438 5.195799 4.482105 5.022504 0.000000 16 O 4.753956 5.706546 4.320139 4.320094 1.409896 17 C 5.368729 5.709139 5.022552 4.482085 2.273659 18 C 5.251498 5.189161 5.585363 5.305532 2.303947 19 C 4.561434 4.858633 5.305545 5.585335 1.497084 20 H 5.959776 5.457189 6.375998 5.866486 3.379608 21 H 4.653880 4.794079 5.866485 6.375970 2.268097 22 O 6.182705 6.432880 5.416167 4.392643 3.403574 23 O 3.989720 5.517347 4.392651 5.416105 1.216885 16 17 18 19 20 16 O 0.000000 17 C 1.409896 0.000000 18 C 2.356392 1.497084 0.000000 19 C 2.356392 2.303947 1.348888 0.000000 20 H 3.383341 2.268097 1.090508 2.216627 0.000000 21 H 3.383341 3.379608 2.216627 1.090508 2.760962 22 O 2.239823 1.216885 2.508850 3.505483 2.929303 23 O 2.239822 3.403574 3.505483 2.508850 4.566154 21 22 23 21 H 0.000000 22 O 4.566154 0.000000 23 O 2.929303 4.443722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981761 0.5956801 0.5127841 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.9341457511 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) = -0.953718984883E-01 A.U. after 12 cycles Convg = 0.2962D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.65D-04 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.00D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.09D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.91D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=9.97D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118671 -0.000008403 0.000095763 2 6 0.000072196 0.000012235 0.000036671 3 6 0.000010534 -0.000005530 -0.000014084 4 6 0.000010523 0.000005518 -0.000014093 5 6 0.000072191 -0.000012239 0.000036648 6 6 0.000118660 0.000008401 0.000095759 7 1 0.000009406 0.000002388 0.000016815 8 1 0.000005557 0.000000879 0.000003203 9 1 0.000009634 0.000001521 -0.000005432 10 1 0.000009625 -0.000001522 -0.000005434 11 1 0.000005561 -0.000000881 0.000003205 12 1 0.000009414 -0.000002386 0.000016814 13 1 -0.000006908 -0.000001717 -0.000007365 14 1 -0.000006909 0.000001720 -0.000007370 15 6 -0.000037858 -0.000001307 -0.000044418 16 8 0.000121647 0.000000007 -0.000086458 17 6 -0.000037863 0.000001305 -0.000044431 18 6 -0.000259704 -0.000015198 -0.000023476 19 6 -0.000259690 0.000015204 -0.000023471 20 1 -0.000039668 0.000017238 0.000023202 21 1 -0.000039668 -0.000017242 0.000023207 22 8 0.000057337 0.000040165 -0.000037625 23 8 0.000057312 -0.000040157 -0.000037630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259704 RMS 0.000059590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 18.04228 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04495 -18.04228 2 -0.04491 -17.77694 3 -0.04487 -17.51159 4 -0.04483 -17.24624 5 -0.04478 -16.98089 6 -0.04473 -16.71554 7 -0.04468 -16.45019 8 -0.04462 -16.18485 9 -0.04456 -15.91950 10 -0.04449 -15.65415 11 -0.04442 -15.38880 12 -0.04434 -15.12345 13 -0.04426 -14.85810 14 -0.04418 -14.59276 15 -0.04409 -14.32741 16 -0.04399 -14.06207 17 -0.04388 -13.79672 18 -0.04377 -13.53138 19 -0.04365 -13.26603 20 -0.04352 -13.00069 21 -0.04338 -12.73535 22 -0.04323 -12.47000 23 -0.04307 -12.20466 24 -0.04290 -11.93932 25 -0.04272 -11.67397 26 -0.04252 -11.40863 27 -0.04232 -11.14329 28 -0.04210 -10.87794 29 -0.04187 -10.61260 30 -0.04162 -10.34726 31 -0.04136 -10.08192 32 -0.04109 -9.81658 33 -0.04080 -9.55124 34 -0.04050 -9.28590 35 -0.04019 -9.02056 36 -0.03986 -8.75523 37 -0.03951 -8.48990 38 -0.03915 -8.22457 39 -0.03877 -7.95924 40 -0.03836 -7.69392 41 -0.03794 -7.42859 42 -0.03750 -7.16327 43 -0.03702 -6.89794 44 -0.03652 -6.63262 45 -0.03598 -6.36730 46 -0.03540 -6.10197 47 -0.03479 -5.83664 48 -0.03413 -5.57131 49 -0.03341 -5.30598 50 -0.03265 -5.04065 51 -0.03182 -4.77532 52 -0.03093 -4.51000 53 -0.02997 -4.24467 54 -0.02892 -3.97935 55 -0.02778 -3.71402 56 -0.02654 -3.44870 57 -0.02518 -3.18338 58 -0.02368 -2.91805 59 -0.02204 -2.65273 60 -0.02022 -2.38740 61 -0.01821 -2.12209 62 -0.01599 -1.85679 63 -0.01357 -1.59152 64 -0.01094 -1.32626 65 -0.00817 -1.06103 66 -0.00537 -0.79580 67 -0.00277 -0.53056 68 -0.00079 -0.26533 69 0.00000 0.00000 70 -0.00093 0.26538 71 -0.00377 0.53067 72 -0.00828 0.79596 73 -0.01409 1.06126 74 -0.02087 1.32656 75 -0.02839 1.59187 76 -0.03650 1.85718 77 -0.04506 2.12250 78 -0.05394 2.38783 79 -0.06298 2.65316 80 -0.07195 2.91849 81 -0.08059 3.18382 82 -0.08857 3.44913 83 -0.09550 3.71439 84 -0.10100 3.97948 85 -0.10481 4.24384 86 -0.10699 4.50560 87 -0.10812 4.76554 88 -0.10875 5.02746 89 -0.10911 5.28920 90 -0.10932 5.55196 91 -0.10944 5.81689 92 -0.10948 5.94944 93 -0.10949 6.01573 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 96 Total number of Hessian calculations: 93 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.832782 -0.723963 -0.370819 2 6 0 2.117736 -1.408712 0.535558 3 6 0 1.283709 -0.760834 1.574852 4 6 0 1.283711 0.760864 1.574852 5 6 0 2.117699 1.408739 0.535525 6 6 0 2.832758 0.723986 -0.370840 7 1 0 3.445428 -1.231020 -1.130706 8 1 0 2.117078 -2.510017 0.552660 9 1 0 0.223180 -1.124827 1.449272 10 1 0 0.223177 1.124859 1.449315 11 1 0 2.117007 2.510045 0.552595 12 1 0 3.445379 1.231041 -1.130750 13 1 0 1.628076 1.129607 2.580415 14 1 0 1.628030 -1.129576 2.580431 15 6 0 -1.700833 1.136818 -0.420848 16 8 0 -1.916787 -0.000015 0.384623 17 6 0 -1.700830 -1.136841 -0.420856 18 6 0 -1.335066 -0.674450 -1.796964 19 6 0 -1.335068 0.674438 -1.796959 20 1 0 -1.115988 -1.380484 -2.598668 21 1 0 -1.115993 1.380479 -2.598658 22 8 0 -1.837902 -2.221874 0.112738 23 8 0 -1.837908 2.221847 0.112754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342271 0.000000 3 C 2.487293 1.481715 0.000000 4 C 2.896544 2.546132 1.521698 0.000000 5 C 2.425122 2.817451 2.546132 1.481715 0.000000 6 C 1.447949 2.425122 2.896544 2.487293 1.342271 7 H 1.099941 2.137938 3.494875 3.995080 3.392272 8 H 2.134253 1.101438 2.190667 3.526761 3.918794 9 H 3.206782 2.122453 1.128266 2.167102 3.292886 10 H 3.679818 3.292914 2.167100 1.128265 2.122455 11 H 3.438580 3.918794 3.526761 2.190667 1.101438 12 H 2.185134 3.392273 3.995080 3.494875 2.137938 13 H 3.687387 3.296099 2.168759 1.125041 2.121137 14 H 3.213382 2.121140 1.125041 2.168758 3.296128 15 C 4.900885 4.687846 4.060959 3.609939 3.945856 16 O 4.863455 4.276047 3.498380 3.498395 4.276030 17 C 4.552648 3.945895 3.609945 4.060987 4.687836 18 C 4.405372 4.231033 4.270197 4.504138 4.658515 19 C 4.621729 4.658541 4.504121 4.270197 4.230991 20 H 4.581170 4.503459 4.853945 5.268984 5.297137 21 H 4.998476 5.297159 5.268963 4.853935 4.503406 22 O 4.928779 4.060429 3.743911 4.558396 5.385804 23 O 5.543193 5.385800 4.558356 3.743889 4.060383 6 7 8 9 10 6 C 0.000000 7 H 2.185134 0.000000 8 H 3.438580 2.496812 0.000000 9 H 3.679785 4.129219 2.511875 0.000000 10 H 3.206801 4.752849 4.195613 2.249686 0.000000 11 H 2.134253 4.312049 5.020062 4.195581 2.511859 12 H 1.099941 2.462061 4.312049 4.752809 4.129236 13 H 3.213362 4.758965 4.194971 2.887160 1.803649 14 H 3.687420 4.133493 2.501328 1.803649 2.887129 15 C 4.552623 5.709164 5.368759 3.509161 2.683182 16 O 4.863443 5.706570 4.753989 2.641616 2.641658 17 C 4.900877 5.195837 4.172501 2.683158 3.509220 18 C 4.621711 4.858682 4.561506 3.628914 4.025414 19 C 4.405343 5.189201 5.251550 4.025358 3.628953 20 H 4.998461 4.794139 4.653969 4.271363 4.945328 21 H 4.581134 5.457231 5.959825 4.945268 4.271393 22 O 5.543195 5.517384 3.989790 2.690333 4.151519 23 O 4.928750 6.432894 6.182716 4.151456 2.690325 11 12 13 14 15 11 H 0.000000 12 H 2.496812 0.000000 13 H 2.501343 4.133476 0.000000 14 H 4.195003 4.759005 2.259183 0.000000 15 C 4.172438 5.195799 4.482105 5.022504 0.000000 16 O 4.753956 5.706546 4.320139 4.320094 1.409896 17 C 5.368729 5.709139 5.022552 4.482085 2.273659 18 C 5.251498 5.189161 5.585363 5.305532 2.303947 19 C 4.561434 4.858633 5.305545 5.585335 1.497084 20 H 5.959776 5.457189 6.375998 5.866486 3.379608 21 H 4.653880 4.794079 5.866485 6.375970 2.268097 22 O 6.182705 6.432880 5.416167 4.392643 3.403574 23 O 3.989720 5.517347 4.392651 5.416105 1.216885 16 17 18 19 20 16 O 0.000000 17 C 1.409896 0.000000 18 C 2.356392 1.497084 0.000000 19 C 2.356392 2.303947 1.348888 0.000000 20 H 3.383341 2.268097 1.090508 2.216627 0.000000 21 H 3.383341 3.379608 2.216627 1.090508 2.760962 22 O 2.239823 1.216885 2.508850 3.505483 2.929303 23 O 2.239822 3.403574 3.505483 2.508850 4.566154 21 22 23 21 H 0.000000 22 O 4.566154 0.000000 23 O 2.929303 4.443722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981761 0.5956801 0.5127841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.56076 -1.46358 -1.42023 -1.39336 -1.27974 Alpha occ. eigenvalues -- -1.16162 -1.16037 -0.98975 -0.88051 -0.84944 Alpha occ. eigenvalues -- -0.84015 -0.83374 -0.69344 -0.65862 -0.65295 Alpha occ. eigenvalues -- -0.63955 -0.61226 -0.60969 -0.57268 -0.57207 Alpha occ. eigenvalues -- -0.56760 -0.56392 -0.55301 -0.51578 -0.49138 Alpha occ. eigenvalues -- -0.47629 -0.45678 -0.45146 -0.44261 -0.43952 Alpha occ. eigenvalues -- -0.43201 -0.42384 -0.42086 -0.32365 Alpha virt. eigenvalues -- -0.05747 0.01321 0.03592 0.03640 0.04540 Alpha virt. eigenvalues -- 0.06478 0.07869 0.08275 0.12154 0.12791 Alpha virt. eigenvalues -- 0.13562 0.13924 0.14040 0.14738 0.15446 Alpha virt. eigenvalues -- 0.15953 0.16188 0.17277 0.17689 0.17818 Alpha virt. eigenvalues -- 0.18123 0.18775 0.19190 0.20842 0.21104 Alpha virt. eigenvalues -- 0.21148 0.21156 0.22266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.135780 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153828 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148696 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.874145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875072 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.906296 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.906295 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875072 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874145 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.906764 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906764 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684748 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.257738 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684748 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148408 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 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 C 4.148407 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.808750 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.808750 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228644 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228644 Mulliken atomic charges: 1 1 C -0.148697 2 C -0.153827 3 C -0.135780 4 C -0.135781 5 C -0.153828 6 C -0.148696 7 H 0.125855 8 H 0.124928 9 H 0.093704 10 H 0.093705 11 H 0.124928 12 H 0.125855 13 H 0.093236 14 H 0.093236 15 C 0.315252 16 O -0.257738 17 C 0.315252 18 C -0.148408 19 C -0.148407 20 H 0.191250 21 H 0.191250 22 O -0.228644 23 O -0.228644 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022842 2 C -0.028899 3 C 0.051159 4 C 0.051160 5 C -0.028900 6 C -0.022842 15 C 0.315252 16 O -0.257738 17 C 0.315252 18 C 0.042842 19 C 0.042842 22 O -0.228644 23 O -0.228644 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.128364 2 C -0.097966 3 C -0.062727 4 C -0.062728 5 C -0.097967 6 C -0.128363 7 H 0.108443 8 H 0.102548 9 H 0.045325 10 H 0.045327 11 H 0.102548 12 H 0.108443 13 H 0.042813 14 H 0.042813 15 C 1.084207 16 O -0.830854 17 C 1.084208 18 C -0.213494 19 C -0.213494 20 H 0.199662 21 H 0.199662 22 O -0.664999 23 O -0.664999 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019920 2 C 0.004582 3 C 0.025411 4 C 0.025411 5 C 0.004581 6 C -0.019920 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 1.084207 16 O -0.830854 17 C 1.084208 18 C -0.013832 19 C -0.013832 20 H 0.000000 21 H 0.000000 22 O -0.664999 23 O -0.664999 Sum of APT charges= 0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8044 Y= 0.0000 Z= -3.9396 Tot= 4.0209 N-N= 4.419341457511D+02 E-N=-7.866498968466D+02 KE=-4.660271801255D+01 Exact polarizability: 49.638 0.000 130.371 -24.840 0.000 80.989 Approx polarizability: 36.233 0.000 113.753 -21.749 0.000 62.889 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118671 -0.000008403 0.000095763 2 6 0.000072196 0.000012235 0.000036671 3 6 0.000010534 -0.000005530 -0.000014084 4 6 0.000010523 0.000005518 -0.000014093 5 6 0.000072191 -0.000012239 0.000036648 6 6 0.000118660 0.000008401 0.000095759 7 1 0.000009406 0.000002388 0.000016815 8 1 0.000005557 0.000000879 0.000003203 9 1 0.000009634 0.000001521 -0.000005432 10 1 0.000009625 -0.000001522 -0.000005434 11 1 0.000005561 -0.000000881 0.000003205 12 1 0.000009414 -0.000002386 0.000016814 13 1 -0.000006908 -0.000001717 -0.000007365 14 1 -0.000006909 0.000001720 -0.000007370 15 6 -0.000037858 -0.000001307 -0.000044418 16 8 0.000121647 0.000000007 -0.000086458 17 6 -0.000037863 0.000001305 -0.000044431 18 6 -0.000259704 -0.000015198 -0.000023476 19 6 -0.000259690 0.000015204 -0.000023471 20 1 -0.000039668 0.000017238 0.000023202 21 1 -0.000039668 -0.000017242 0.000023207 22 8 0.000057337 0.000040165 -0.000037625 23 8 0.000057312 -0.000040157 -0.000037630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259704 RMS 0.000059590 This type of calculation cannot be archived. ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 11 minutes 18.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 17:39:58 2012.