Entering Link 1 = C:\G09W\l1.exe PID= 3732. 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 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2 endo IRC.chk %NoSave ---------------------------------------------------- # 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 endo IRC ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.46687 -1.13953 -0.24317 O 2.15461 0.00016 0.21861 C 1.46672 1.13974 -0.24341 C 0.27732 0.70422 -1.02651 C 0.27724 -0.70427 -1.02628 H -0.1424 1.34887 -1.80287 H -0.14209 -1.34893 -1.8029 O 1.94916 2.21972 0.05772 O 1.94942 -2.21945 0.05799 C -0.84558 -0.69842 1.43611 C -1.30259 -1.35722 0.29685 C -2.40145 -0.76192 -0.51548 C -2.40175 0.76104 -0.51591 C -1.3039 1.35725 0.29704 C -0.84623 0.69881 1.43614 H -0.34821 -1.254 2.24564 H -1.15233 -2.44424 0.19176 H -2.35269 -1.14508 -1.56939 H -2.35222 1.14359 -1.56999 H -1.15385 2.44422 0.19147 H -0.34936 1.25478 2.24571 H -3.37657 1.12915 -0.08888 H -3.37573 -1.13016 -0.08734 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 1.466866 -1.139527 -0.243166 2 8 0 2.154611 0.000164 0.218611 3 6 0 1.466721 1.139739 -0.243411 4 6 0 0.277318 0.704224 -1.026510 5 6 0 0.277236 -0.704271 -1.026283 6 1 0 -0.142396 1.348866 -1.802867 7 1 0 -0.142093 -1.348930 -1.802896 8 8 0 1.949162 2.219725 0.057716 9 8 0 1.949422 -2.219447 0.057993 10 6 0 -0.845580 -0.698419 1.436109 11 6 0 -1.302589 -1.357215 0.296848 12 6 0 -2.401445 -0.761923 -0.515484 13 6 0 -2.401747 0.761041 -0.515909 14 6 0 -1.303900 1.357250 0.297036 15 6 0 -0.846234 0.698812 1.436138 16 1 0 -0.348211 -1.254002 2.245638 17 1 0 -1.152330 -2.444236 0.191760 18 1 0 -2.352690 -1.145077 -1.569386 19 1 0 -2.352223 1.143594 -1.569986 20 1 0 -1.153848 2.444219 0.191468 21 1 0 -0.349358 1.254775 2.245714 22 1 0 -3.376571 1.129150 -0.088877 23 1 0 -3.375726 -1.130160 -0.087344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408945 0.000000 3 C 2.279266 1.409003 0.000000 4 C 2.329822 2.360139 1.489160 0.000000 5 C 1.489275 2.360196 2.329836 1.408495 0.000000 6 H 3.348804 3.343892 2.250532 1.092910 2.234848 7 H 2.250635 3.343859 3.348694 2.234753 1.092955 8 O 3.407009 2.234848 1.220572 2.503468 3.538381 9 O 1.220567 2.234854 3.407048 3.538351 2.503521 10 C 2.891703 3.312320 3.397992 3.048409 2.706312 11 C 2.829997 3.714947 3.767723 2.914947 2.161680 12 C 3.896225 4.677320 4.318918 3.096208 2.727558 13 C 4.318879 4.677483 3.896500 2.727880 3.095896 14 C 3.768668 3.716064 2.831207 2.162976 2.915653 15 C 3.398527 3.312937 2.892242 2.706849 3.048663 16 H 3.082492 3.456283 3.901197 3.864310 3.376219 17 H 2.958313 4.112380 4.460233 3.666180 2.560228 18 H 4.043253 4.982396 4.643974 3.260609 2.721357 19 H 4.643117 4.981773 4.042790 2.720827 3.259490 20 H 4.460973 4.113398 2.959421 2.561111 3.666594 21 H 3.902035 3.457319 3.083362 3.376874 3.864770 22 H 5.350662 5.653595 4.845768 3.796133 4.194099 23 H 4.845107 5.652952 5.350336 4.194249 3.795671 6 7 8 9 10 6 H 0.000000 7 H 2.697796 0.000000 8 O 2.931685 4.535474 0.000000 9 O 4.535566 2.931747 4.439172 0.000000 10 C 3.895742 3.377752 4.269205 3.467674 0.000000 11 C 3.616314 2.399113 4.839997 3.372843 1.393121 12 C 3.349043 2.665835 5.305334 4.624208 2.496691 13 C 2.665796 3.348783 4.624631 5.305219 2.891722 14 C 2.399740 3.617032 3.373952 4.840868 2.394435 15 C 3.377738 3.896204 3.468063 4.269802 1.397231 16 H 4.817434 4.054889 4.704435 3.316171 1.100630 17 H 4.402968 2.489764 5.602656 3.112762 2.165728 18 H 3.340608 2.232224 5.698709 4.723431 3.391738 19 H 2.231525 3.339401 4.723281 5.697764 3.834005 20 H 2.490021 4.403307 3.113994 5.603381 3.394162 21 H 4.054959 4.818037 3.316875 4.705394 2.171788 22 H 3.666869 4.420474 5.438224 6.292923 3.474407 23 H 4.420748 3.667064 6.292631 5.437359 2.984786 11 12 13 14 15 11 C 0.000000 12 C 1.490550 0.000000 13 C 2.521057 1.522964 0.000000 14 C 2.714465 2.521049 1.490508 0.000000 15 C 2.394470 2.891584 2.496794 1.393037 0.000000 16 H 2.172389 3.475875 3.987926 3.395442 2.171819 17 H 1.102377 2.211484 3.512213 3.805963 3.394248 18 H 2.151870 1.122450 2.178418 3.293195 3.834385 19 H 3.292544 2.178392 1.122443 2.151837 3.391551 20 H 3.805802 3.512211 2.211498 1.102344 2.165704 21 H 3.395470 3.987775 3.476009 2.172325 1.100633 22 H 3.260705 2.170028 1.126118 2.120595 2.985543 23 H 2.120626 1.126111 2.170010 3.259972 3.473394 16 17 18 19 20 16 H 0.000000 17 H 2.506328 0.000000 18 H 4.310941 2.496060 0.000000 19 H 4.931888 4.173250 2.288671 0.000000 20 H 4.306449 4.888455 4.173832 2.496087 0.000000 21 H 2.508777 4.306527 4.932303 4.310846 2.506373 22 H 4.505590 4.218423 2.900405 1.800883 2.597787 23 H 3.824132 2.597727 1.800909 2.900990 4.217898 21 22 23 21 H 0.000000 22 H 3.824933 0.000000 23 H 4.504440 2.259311 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): 1.2577478 0.8582187 0.6510356 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 468.6301960694 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) = -0.515047326669E-01 A.U. after 15 cycles Convg = 0.8736D-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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.93D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55277 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678908 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258677 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207163 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206625 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826723 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826740 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265277 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265268 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150275 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083539 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140026 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140045 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083315 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150417 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847275 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861278 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909902 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861268 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847279 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900611 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900631 Mulliken atomic charges: 1 1 C 0.321092 2 O -0.258677 3 C 0.321151 4 C -0.207163 5 C -0.206625 6 H 0.173277 7 H 0.173260 8 O -0.265277 9 O -0.265268 10 C -0.150275 11 C -0.083539 12 C -0.140026 13 C -0.140045 14 C -0.083315 15 C -0.150417 16 H 0.152725 17 H 0.138722 18 H 0.090090 19 H 0.090098 20 H 0.138732 21 H 0.152721 22 H 0.099389 23 H 0.099369 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321092 2 O -0.258677 3 C 0.321151 4 C -0.033885 5 C -0.033365 8 O -0.265277 9 O -0.265268 10 C 0.002450 11 C 0.055183 12 C 0.049434 13 C 0.049442 14 C 0.055417 15 C 0.002303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.114747 2 O -0.809730 3 C 1.115200 4 C -0.151519 5 C -0.149962 6 H 0.116861 7 H 0.116762 8 O -0.711066 9 O -0.710972 10 C -0.188527 11 C -0.067186 12 C -0.041748 13 C -0.042026 14 C -0.065850 15 C -0.189396 16 H 0.147470 17 H 0.098220 18 H 0.036065 19 H 0.036084 20 H 0.098108 21 H 0.147461 22 H 0.050531 23 H 0.050471 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.114747 2 O -0.809730 3 C 1.115200 4 C -0.034658 5 C -0.033199 6 H 0.000000 7 H 0.000000 8 O -0.711066 9 O -0.710972 10 C -0.041057 11 C 0.031034 12 C 0.044789 13 C 0.044589 14 C 0.032258 15 C -0.041936 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8567 Y= -0.0008 Z= -1.9279 Tot= 6.1659 N-N= 4.686301960694D+02 E-N=-8.394636948913D+02 KE=-4.711719574110D+01 Exact polarizability: 98.584 -0.006 121.590 -0.853 -0.009 82.636 Approx polarizability: 66.324 -0.006 116.025 -0.820 -0.014 72.236 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009027 0.000013897 -0.000021506 2 8 -0.000002662 0.000003337 0.000000115 3 6 0.000025500 -0.000007889 0.000001877 4 6 -0.000046480 0.000017922 0.000033561 5 6 0.000008652 -0.000012324 0.000005897 6 1 0.000001687 0.000002006 -0.000000597 7 1 0.000007795 -0.000000904 0.000007359 8 8 -0.000003054 -0.000007003 0.000000432 9 8 -0.000001738 0.000000790 0.000005059 10 6 -0.000000979 0.000000873 -0.000018972 11 6 -0.000028822 -0.000005744 0.000026835 12 6 0.000000032 -0.000004335 -0.000020512 13 6 -0.000013270 0.000003568 -0.000008680 14 6 0.000038922 -0.000015864 -0.000042623 15 6 0.000009486 -0.000010783 -0.000002995 16 1 -0.000003020 -0.000000219 0.000000185 17 1 0.000006667 0.000003750 -0.000000075 18 1 0.000001632 0.000006573 0.000009160 19 1 0.000000895 0.000001126 0.000002919 20 1 -0.000009588 0.000012373 0.000009845 21 1 -0.000002839 0.000002395 -0.000000690 22 1 0.000001342 -0.000009304 0.000006753 23 1 0.000000812 0.000005759 0.000006654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046480 RMS 0.000013607 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 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383675 -1.139546 -0.254847 2 8 0 2.071799 0.000153 0.205793 3 6 0 1.383527 1.139736 -0.255097 4 6 0 0.183239 0.710612 -1.025675 5 6 0 0.183136 -0.710692 -1.025427 6 1 0 -0.209473 1.342634 -1.827965 7 1 0 -0.209154 -1.342720 -1.827988 8 8 0 1.867443 2.219468 0.046159 9 8 0 1.867704 -2.219211 0.046437 10 6 0 -0.926475 -0.693668 1.427784 11 6 0 -1.371987 -1.353268 0.272124 12 6 0 -2.484024 -0.761997 -0.526916 13 6 0 -2.484329 0.761095 -0.527342 14 6 0 -1.373323 1.353300 0.272342 15 6 0 -0.927127 0.694042 1.427817 16 1 0 -0.441612 -1.256730 2.239708 17 1 0 -1.231126 -2.442984 0.178908 18 1 0 -2.438912 -1.144446 -1.581463 19 1 0 -2.438441 1.142941 -1.582067 20 1 0 -1.232620 2.442952 0.178602 21 1 0 -0.442755 1.257469 2.239785 22 1 0 -3.456197 1.130438 -0.095962 23 1 0 -3.455336 -1.131469 -0.094420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408764 0.000000 3 C 2.279282 1.408825 0.000000 4 C 2.336302 2.363879 1.489507 0.000000 5 C 1.489632 2.363948 2.336328 1.421304 0.000000 6 H 3.342759 3.338058 2.247828 1.094232 2.239276 7 H 2.247923 3.338012 3.342635 2.239163 1.094283 8 O 3.406994 2.234413 1.220963 2.502402 3.545563 9 O 1.220956 2.234419 3.407034 3.545520 2.502457 10 C 2.892550 3.311238 3.395522 3.036928 2.692540 11 C 2.813725 3.700786 3.753118 2.891818 2.124842 12 C 3.895595 4.676886 4.318383 3.087334 2.713833 13 C 4.318350 4.677053 3.895870 2.714186 3.087008 14 C 3.754097 3.701932 2.814965 2.126213 2.892548 15 C 3.396058 3.311855 2.893089 2.693104 3.037164 16 H 3.093252 3.468977 3.911296 3.863108 3.368913 17 H 2.953689 4.108400 4.456530 3.660139 2.539960 18 H 4.046246 4.985069 4.646265 3.259727 2.715227 19 H 4.645410 4.984443 4.045776 2.714717 3.258600 20 H 4.457260 4.109403 2.954775 2.540855 3.660536 21 H 3.912124 3.470007 3.094124 3.369593 3.863549 22 H 5.348124 5.650428 4.842349 3.779698 4.183110 23 H 4.841676 5.649771 5.347783 4.183267 3.779194 6 7 8 9 10 6 H 0.000000 7 H 2.685354 0.000000 8 O 2.931682 4.529223 0.000000 9 O 4.529326 2.931731 4.438679 0.000000 10 C 3.906472 3.396450 4.266289 3.470280 0.000000 11 C 3.609668 2.400576 4.827982 3.361011 1.403248 12 C 3.360920 2.684225 5.305922 4.624905 2.500296 13 C 2.684172 3.360676 4.625330 5.305812 2.892363 14 C 2.401239 3.610429 3.362138 4.828885 2.392655 15 C 3.396441 3.906936 3.470666 4.266889 1.387710 16 H 4.832861 4.075240 4.714588 3.327124 1.100613 17 H 4.404795 2.506520 5.599751 3.109722 2.170855 18 H 3.349138 2.252090 5.701733 4.727804 3.397976 19 H 2.251364 3.347941 4.727649 5.700788 3.836454 20 H 2.506759 4.405133 3.110928 5.600468 3.390068 21 H 4.075324 4.833460 3.327829 4.715539 2.168009 22 H 3.685929 4.433927 5.435744 6.291610 3.471118 23 H 4.434184 3.686134 6.291304 5.434867 2.983943 11 12 13 14 15 11 C 0.000000 12 C 1.491540 0.000000 13 C 2.519322 1.523092 0.000000 14 C 2.706568 2.519315 1.491487 0.000000 15 C 2.392699 2.892224 2.500404 1.403151 0.000000 16 H 2.178601 3.474250 3.987590 3.398657 2.168041 17 H 1.102729 2.212162 3.512183 3.800095 3.390151 18 H 2.148888 1.122663 2.178146 3.287979 3.836834 19 H 3.287310 2.178121 1.122657 2.148850 3.397790 20 H 3.799928 3.512188 2.212188 1.102690 2.170840 21 H 3.398693 3.987438 3.474393 2.178526 1.100618 22 H 3.263160 2.170749 1.125624 2.126894 2.984717 23 H 2.126944 1.125614 2.170731 3.262417 3.470091 16 17 18 19 20 16 H 0.000000 17 H 2.505479 0.000000 18 H 4.313138 2.498771 0.000000 19 H 4.934745 4.173429 2.287387 0.000000 20 H 4.308305 4.885936 4.174014 2.498797 0.000000 21 H 2.514199 4.308375 4.935158 4.313054 2.505540 22 H 4.499071 4.218512 2.901151 1.801247 2.596607 23 H 3.813970 2.596515 1.801273 2.901743 4.217996 21 22 23 21 H 0.000000 22 H 3.814798 0.000000 23 H 4.497908 2.261908 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): 1.2598342 0.8603389 0.6521328 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 468.8297604533 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) = -0.523874192423E-01 A.U. after 14 cycles Convg = 0.4475D-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=2.55D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.49D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.94D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.85D-06 Max=1.81D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.66D-07 Max=2.82D-06 LinEq1: Iter= 9 NonCon= 14 RMS=6.87D-08 Max=8.33D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.72D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=6.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.13 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 -0.000485313 -0.000055182 -0.000111620 2 8 -0.000616332 0.000002917 -0.001081363 3 6 -0.000469382 0.000060401 -0.000090991 4 6 -0.007575651 0.004730734 0.006919301 5 6 -0.007532873 -0.004733494 0.006904111 6 1 0.000910701 -0.000585590 -0.000372492 7 1 0.000917506 0.000587009 -0.000363275 8 8 0.000155729 -0.000274493 -0.000146709 9 8 0.000158459 0.000267133 -0.000141870 10 6 0.000792896 0.002685642 0.002087834 11 6 0.007491472 0.002182127 -0.008271496 12 6 -0.000408498 -0.000072601 0.000045432 13 6 -0.000423983 0.000071760 0.000056730 14 6 0.007544003 -0.002193623 -0.008323724 15 6 0.000803985 -0.002695076 0.002106304 16 1 -0.000642887 -0.000103720 0.000219993 17 1 0.000087458 0.000099885 -0.000012485 18 1 -0.000190394 0.000042371 -0.000006822 19 1 -0.000190899 -0.000034726 -0.000013243 20 1 0.000072298 -0.000083084 -0.000003193 21 1 -0.000642459 0.000105200 0.000219393 22 1 0.000121923 0.000043268 0.000189913 23 1 0.000122241 -0.000046858 0.000190272 ------------------------------------------------------------------- Cartesian Forces: Max 0.008323724 RMS 0.002812340 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 = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 0.25890 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382798 -1.139527 -0.255134 2 8 0 2.071056 0.000156 0.204480 3 6 0 1.382650 1.139718 -0.255356 4 6 0 0.171035 0.717662 -1.013776 5 6 0 0.170998 -0.717729 -1.013566 6 1 0 -0.194173 1.335597 -1.840783 7 1 0 -0.193807 -1.335705 -1.840766 8 8 0 1.867691 2.219214 0.046021 9 8 0 1.867949 -2.218955 0.046302 10 6 0 -0.925254 -0.689108 1.431021 11 6 0 -1.359599 -1.349556 0.258650 12 6 0 -2.484721 -0.762073 -0.526833 13 6 0 -2.485035 0.761171 -0.527251 14 6 0 -1.360841 1.349570 0.258792 15 6 0 -0.925888 0.689475 1.431049 16 1 0 -0.453651 -1.259618 2.245226 17 1 0 -1.229571 -2.442031 0.178584 18 1 0 -2.442722 -1.143677 -1.582016 19 1 0 -2.442318 1.142223 -1.582614 20 1 0 -1.231224 2.442052 0.178372 21 1 0 -0.454791 1.260361 2.245289 22 1 0 -3.454128 1.131582 -0.092106 23 1 0 -3.453275 -1.132642 -0.090631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408482 0.000000 3 C 2.279245 1.408529 0.000000 4 C 2.343727 2.368342 1.490418 0.000000 5 C 1.490501 2.368378 2.343735 1.435391 0.000000 6 H 3.335770 3.331331 2.244620 1.095063 2.243611 7 H 2.244638 3.331240 3.335635 2.243510 1.095097 8 O 3.406898 2.233984 1.221230 2.501294 3.553467 9 O 1.221229 2.233994 3.406934 3.553449 2.501328 10 C 2.893630 3.310190 3.393360 3.026200 2.679289 11 C 2.798004 3.687011 3.739066 2.869721 2.088173 12 C 3.895381 4.676635 4.318225 3.078923 2.700318 13 C 4.318198 4.676809 3.895666 2.700613 3.078662 14 C 3.739957 3.688060 2.799130 2.089350 2.870392 15 C 3.393890 3.310786 2.894137 2.679777 3.026470 16 H 3.104636 3.482215 3.921954 3.862766 3.362076 17 H 2.951119 4.105982 4.454316 3.656102 2.521117 18 H 4.049103 4.987395 4.648375 3.258712 2.708523 19 H 4.647591 4.986839 4.048704 2.708033 3.257708 20 H 4.455193 4.107139 2.952377 2.522116 3.656659 21 H 3.922793 3.483234 3.105474 3.362690 3.863235 22 H 5.346061 5.647632 4.839539 3.763325 4.172599 23 H 4.838875 5.646995 5.345739 4.172702 3.762886 6 7 8 9 10 6 H 0.000000 7 H 2.671302 0.000000 8 O 2.931227 4.521856 0.000000 9 O 4.521978 2.931211 4.438169 0.000000 10 C 3.916455 3.414336 4.263461 3.472731 0.000000 11 C 3.602206 2.401419 4.816298 3.349330 1.413966 12 C 3.372432 2.702547 5.306573 4.625659 2.504088 13 C 2.702477 3.372230 4.626095 5.306466 2.893278 14 C 2.401984 3.602890 3.350368 4.817116 2.391666 15 C 3.414348 3.916895 3.473109 4.264037 1.378583 16 H 4.847468 4.094953 4.725188 3.338476 1.100373 17 H 4.406855 2.524785 5.598018 3.108358 2.175764 18 H 3.357042 2.271881 5.704314 4.731757 3.404077 19 H 2.271168 3.355975 4.731653 5.703445 3.838913 20 H 2.525214 4.407334 3.109734 5.598866 3.386283 21 H 4.095066 4.848042 3.339176 4.726130 2.164439 22 H 3.704970 4.446910 5.433579 6.290450 3.468434 23 H 4.447132 3.705177 6.290174 5.432702 2.983796 11 12 13 14 15 11 C 0.000000 12 C 1.492656 0.000000 13 C 2.517820 1.523244 0.000000 14 C 2.699127 2.517807 1.492612 0.000000 15 C 2.391709 2.893139 2.504200 1.413894 0.000000 16 H 2.185249 3.472335 3.987071 3.402466 2.164452 17 H 1.103096 2.212527 3.512107 3.794721 3.386329 18 H 2.145599 1.122852 2.177789 3.282579 3.839244 19 H 3.281996 2.177800 1.122861 2.145545 3.403925 20 H 3.794630 3.512120 2.212534 1.103079 2.175766 21 H 3.402511 3.986918 3.472471 2.185189 1.100377 22 H 3.265905 2.171329 1.125032 2.133659 2.984537 23 H 2.133665 1.125029 2.171325 3.265234 3.467464 16 17 18 19 20 16 H 0.000000 17 H 2.504229 0.000000 18 H 4.314815 2.501434 0.000000 19 H 4.937205 4.173662 2.285899 0.000000 20 H 4.310321 4.884084 4.174223 2.501474 0.000000 21 H 2.519979 4.310367 4.937563 4.314749 2.504274 22 H 4.492641 4.218133 2.901651 1.801524 2.594570 23 H 3.803958 2.594578 1.801546 2.902250 4.217619 21 22 23 21 H 0.000000 22 H 3.804737 0.000000 23 H 4.491535 2.264225 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): 1.2616893 0.8623213 0.6531386 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 469.0090689989 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) = -0.551058927173E-01 A.U. after 14 cycles Convg = 0.3716D-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=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.65D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.59D-05 Max=5.72D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.21D-06 Max=6.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.20D-06 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 49 RMS=2.04D-07 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.14D-08 Max=4.14D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.11D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-09 Max=7.00D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.47 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 -0.001098747 -0.000090200 -0.000134474 2 8 -0.001232070 0.000001529 -0.002278575 3 6 -0.001103525 0.000091189 -0.000126763 4 6 -0.015170417 0.008518660 0.014296362 5 6 -0.015162570 -0.008520279 0.014296334 6 1 0.001646236 -0.000964649 -0.000958318 7 1 0.001646586 0.000963919 -0.000957905 8 8 0.000390440 -0.000517888 -0.000291972 9 8 0.000389919 0.000519015 -0.000290173 10 6 0.001430303 0.004613380 0.003671288 11 6 0.015491372 0.004703725 -0.016355005 12 6 -0.000774581 -0.000096634 0.000083992 13 6 -0.000778214 0.000095489 0.000087132 14 6 0.015508742 -0.004697929 -0.016362352 15 6 0.001439514 -0.004615886 0.003668286 16 1 -0.001305234 -0.000267864 0.000510106 17 1 0.000160774 0.000180535 -0.000038219 18 1 -0.000416886 0.000084042 -0.000052382 19 1 -0.000419508 -0.000083600 -0.000052079 20 1 0.000161373 -0.000182585 -0.000038891 21 1 -0.001304888 0.000266582 0.000509315 22 1 0.000250773 0.000132503 0.000408478 23 1 0.000250606 -0.000133054 0.000405816 ------------------------------------------------------------------- Cartesian Forces: Max 0.016362352 RMS 0.005612018 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.51771 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381838 -1.139548 -0.255192 2 8 0 2.070306 0.000157 0.203042 3 6 0 1.381686 1.139740 -0.255409 4 6 0 0.158657 0.724404 -1.001836 5 6 0 0.158623 -0.724474 -1.001623 6 1 0 -0.179465 1.327889 -1.852090 7 1 0 -0.179094 -1.327997 -1.852061 8 8 0 1.867950 2.218911 0.045836 9 8 0 1.868209 -2.218651 0.046117 10 6 0 -0.924108 -0.685284 1.433927 11 6 0 -1.346841 -1.345659 0.245223 12 6 0 -2.485303 -0.762136 -0.526762 13 6 0 -2.485621 0.761233 -0.527178 14 6 0 -1.348074 1.345677 0.245363 15 6 0 -0.924736 0.685649 1.433953 16 1 0 -0.466318 -1.262661 2.250729 17 1 0 -1.227995 -2.440746 0.178076 18 1 0 -2.446857 -1.142870 -1.582582 19 1 0 -2.446475 1.141418 -1.583179 20 1 0 -1.229633 2.440763 0.177850 21 1 0 -0.467454 1.263392 2.250787 22 1 0 -3.451651 1.132968 -0.087944 23 1 0 -3.450795 -1.134032 -0.086491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408153 0.000000 3 C 2.279288 1.408199 0.000000 4 C 2.351163 2.372903 1.491796 0.000000 5 C 1.491878 2.372940 2.351173 1.448878 0.000000 6 H 3.328062 3.323840 2.240978 1.096108 2.247174 7 H 2.240984 3.323739 3.327921 2.247067 1.096146 8 O 3.406783 2.233502 1.221397 2.500570 3.561248 9 O 1.221396 2.233513 3.406819 3.561229 2.500602 10 C 2.894282 3.309294 3.391351 3.015385 2.665661 11 C 2.781831 3.672859 3.724608 2.847252 2.051077 12 C 3.894993 4.676247 4.317913 3.070183 2.686495 13 C 4.317891 4.676423 3.895278 2.686794 3.069926 14 C 3.725496 3.673900 2.782943 2.052248 2.847918 15 C 3.391879 3.309883 2.894776 2.666142 3.015650 16 H 3.116164 3.496026 3.932859 3.862409 3.355293 17 H 2.948231 4.103343 4.451766 3.651461 2.501996 18 H 4.052269 4.989963 4.650746 3.257711 2.702054 19 H 4.649982 4.989427 4.051888 2.701588 3.256731 20 H 4.452632 4.104484 2.949468 2.502977 3.652004 21 H 3.933692 3.497035 3.116990 3.355902 3.862869 22 H 5.343680 5.644462 4.836243 3.746525 4.161608 23 H 4.835580 5.643827 5.343356 4.161705 3.746078 6 7 8 9 10 6 H 0.000000 7 H 2.655886 0.000000 8 O 2.930521 4.513641 0.000000 9 O 4.513769 2.930494 4.437562 0.000000 10 C 3.924955 3.430138 4.261073 3.474805 0.000000 11 C 3.592958 2.400530 4.804248 3.337410 1.424014 12 C 3.382542 2.719415 5.307102 4.626305 2.507497 13 C 2.719346 3.382345 4.626743 5.306996 2.894247 14 C 2.401098 3.593638 3.338437 4.805061 2.391074 15 C 3.430158 3.925384 3.475178 4.261642 1.370934 16 H 4.860696 4.113350 4.736213 3.350260 1.100046 17 H 4.407221 2.541625 5.595960 3.106963 2.179715 18 H 3.364276 2.291209 5.707090 4.736007 3.409909 19 H 2.290506 3.363231 4.735921 5.706240 3.841533 20 H 2.542046 4.407688 3.108322 5.596795 3.382786 21 H 4.113477 4.861256 3.350961 4.737142 2.161743 22 H 3.722554 4.458485 5.430960 6.289057 3.465632 23 H 4.458699 3.722753 6.288783 5.430082 2.982817 11 12 13 14 15 11 C 0.000000 12 C 1.494174 0.000000 13 C 2.516429 1.523369 0.000000 14 C 2.691336 2.516416 1.494125 0.000000 15 C 2.391122 2.894108 2.507610 1.423937 0.000000 16 H 2.191864 3.470056 3.986289 3.406232 2.161755 17 H 1.103562 2.212544 3.511648 3.788924 3.382830 18 H 2.142903 1.123028 2.177381 3.277434 3.841851 19 H 3.276858 2.177394 1.123037 2.142843 3.409766 20 H 3.788834 3.511659 2.212553 1.103539 2.179720 21 H 3.406282 3.986134 3.470194 2.191800 1.100050 22 H 3.268764 2.172052 1.124424 2.140415 2.983549 23 H 2.140431 1.124420 2.172048 3.268107 3.464674 16 17 18 19 20 16 H 0.000000 17 H 2.502784 0.000000 18 H 4.316383 2.504002 0.000000 19 H 4.939582 4.173561 2.284288 0.000000 20 H 4.312172 4.881509 4.174108 2.504042 0.000000 21 H 2.526054 4.312214 4.939924 4.316329 2.502835 22 H 4.485605 4.217445 2.902239 1.801716 2.591976 23 H 3.792921 2.591976 1.801738 2.902827 4.216941 21 22 23 21 H 0.000000 22 H 3.793693 0.000000 23 H 4.484511 2.267000 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): 1.2636410 0.8643797 0.6541680 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 469.2061975201 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) = -0.594833917344E-01 A.U. after 13 cycles Convg = 0.7963D-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=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.79D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-04 Max=4.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.69D-05 Max=6.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.35D-06 Max=8.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.89D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 7 RMS=4.28D-08 Max=4.59D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.91D-09 Max=7.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.17 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 -0.001762879 -0.000105762 0.000132024 2 8 -0.001744285 0.000001565 -0.003507332 3 6 -0.001767931 0.000106407 0.000137629 4 6 -0.021663920 0.011254087 0.020516013 5 6 -0.021668416 -0.011262188 0.020526292 6 1 0.002138602 -0.001316423 -0.001266111 7 1 0.002138870 0.001316393 -0.001264028 8 8 0.000608530 -0.000794274 -0.000503914 9 8 0.000608988 0.000795446 -0.000502479 10 6 0.001858018 0.005474580 0.004518870 11 6 0.022453659 0.006999251 -0.022942801 12 6 -0.000865320 -0.000105750 0.000077170 13 6 -0.000870826 0.000103949 0.000079976 14 6 0.022458889 -0.006987434 -0.022935396 15 6 0.001866662 -0.005477563 0.004517382 16 1 -0.001913261 -0.000423234 0.000743186 17 1 0.000244218 0.000267791 -0.000093547 18 1 -0.000636632 0.000122926 -0.000079326 19 1 -0.000639061 -0.000122885 -0.000079346 20 1 0.000247259 -0.000267714 -0.000095755 21 1 -0.001912684 0.000421254 0.000742749 22 1 0.000410443 0.000214376 0.000640567 23 1 0.000411077 -0.000214797 0.000638176 ------------------------------------------------------------------- Cartesian Forces: Max 0.022942801 RMS 0.007943429 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 0.77653 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380733 -1.139589 -0.255010 2 8 0 2.069550 0.000158 0.201445 3 6 0 1.380578 1.139781 -0.255224 4 6 0 0.146084 0.730683 -0.989762 5 6 0 0.146045 -0.730758 -0.989542 6 1 0 -0.165817 1.319692 -1.861529 7 1 0 -0.165446 -1.319800 -1.861484 8 8 0 1.868227 2.218554 0.045591 9 8 0 1.868486 -2.218294 0.045874 10 6 0 -0.923075 -0.682218 1.436378 11 6 0 -1.333706 -1.341522 0.231930 12 6 0 -2.485713 -0.762185 -0.526728 13 6 0 -2.486034 0.761280 -0.527142 14 6 0 -1.334938 1.341548 0.232076 15 6 0 -0.923699 0.682581 1.436404 16 1 0 -0.479612 -1.265864 2.256121 17 1 0 -1.226152 -2.439067 0.177199 18 1 0 -2.451399 -1.142050 -1.583149 19 1 0 -2.451031 1.140598 -1.583747 20 1 0 -1.227768 2.439084 0.176958 21 1 0 -0.480745 1.266580 2.256176 22 1 0 -3.448625 1.134537 -0.083247 23 1 0 -3.447763 -1.135603 -0.081809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407779 0.000000 3 C 2.279370 1.407825 0.000000 4 C 2.358418 2.377469 1.493614 0.000000 5 C 1.493697 2.377511 2.358434 1.461442 0.000000 6 H 3.319756 3.315705 2.236945 1.097357 2.249882 7 H 2.236941 3.315595 3.319609 2.249763 1.097397 8 O 3.406631 2.232958 1.221492 2.500298 3.568733 9 O 1.221490 2.232970 3.406667 3.568707 2.500330 10 C 2.894393 3.308550 3.389398 3.004255 2.651502 11 C 2.765152 3.658303 3.709653 2.824242 2.013626 12 C 3.894312 4.675663 4.317337 3.060950 2.672328 13 C 4.317319 4.675841 3.894598 2.672639 3.060692 14 C 3.710547 3.659345 2.766262 2.014814 2.824910 15 C 3.389924 3.309133 2.894880 2.651986 3.004512 16 H 3.127715 3.510374 3.943892 3.861794 3.348449 17 H 2.944706 4.100250 4.448616 3.645840 2.482444 18 H 4.055760 4.992834 4.653406 3.256710 2.695969 19 H 4.652656 4.992311 4.055392 2.695525 3.255743 20 H 4.449469 4.101374 2.945920 2.483413 3.646367 21 H 3.944718 3.511374 3.128536 3.349062 3.862242 22 H 5.340772 5.640756 4.832268 3.729183 4.149983 23 H 4.831603 5.640118 5.340443 4.150078 3.728718 6 7 8 9 10 6 H 0.000000 7 H 2.639493 0.000000 8 O 2.929573 4.504743 0.000000 9 O 4.504877 2.929536 4.436848 0.000000 10 C 3.931574 3.443314 4.259124 3.476470 0.000000 11 C 3.581702 2.397433 4.791789 3.325264 1.433177 12 C 3.390844 2.734255 5.307462 4.626789 2.510382 13 C 2.734194 3.390648 4.627230 5.307358 2.895158 14 C 2.398021 3.582385 3.326287 4.792606 2.390733 15 C 3.443349 3.931990 3.476841 4.259689 1.364800 16 H 4.872228 4.129925 4.747626 3.362422 1.099673 17 H 4.405564 2.556186 5.593383 3.105281 2.182637 18 H 3.370690 2.309686 5.710134 4.740614 3.415372 19 H 2.308991 3.369659 4.740540 5.709295 3.844277 20 H 2.556601 4.406018 3.106618 5.594206 3.379572 21 H 4.130072 4.872772 3.363125 4.748544 2.159986 22 H 3.738101 4.468240 5.427763 6.287275 3.462408 23 H 4.468450 3.738286 6.286999 5.426880 2.980687 11 12 13 14 15 11 C 0.000000 12 C 1.496099 0.000000 13 C 2.515120 1.523465 0.000000 14 C 2.683070 2.515106 1.496043 0.000000 15 C 2.390786 2.895017 2.510498 1.433095 0.000000 16 H 2.198306 3.467331 3.985172 3.409829 2.159997 17 H 1.104160 2.212225 3.510787 3.782578 3.379610 18 H 2.140920 1.123166 2.176929 3.272581 3.844587 19 H 3.272005 2.176942 1.123174 2.140855 3.415236 20 H 3.782490 3.510801 2.212242 1.104133 2.182651 21 H 3.409885 3.985015 3.467474 2.198237 1.099677 22 H 3.271558 2.172885 1.123809 2.147081 2.981419 23 H 2.147108 1.123804 2.172882 3.270907 3.461455 16 17 18 19 20 16 H 0.000000 17 H 2.501128 0.000000 18 H 4.317785 2.506454 0.000000 19 H 4.941876 4.173160 2.282649 0.000000 20 H 4.313849 4.878152 4.173701 2.506496 0.000000 21 H 2.532444 4.313885 4.942206 4.317744 2.501191 22 H 4.477679 4.216381 2.902933 1.801869 2.588775 23 H 3.780582 2.588756 1.801890 2.903513 4.215890 21 22 23 21 H 0.000000 22 H 3.781356 0.000000 23 H 4.476590 2.270141 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): 1.2657748 0.8665569 0.6552410 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 469.4295685898 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) = -0.651689340203E-01 A.U. after 13 cycles Convg = 0.7235D-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=2.35D-01 Max=3.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.47D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.35D-03 Max=4.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.24D-03 Max=9.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.26D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.38D-05 Max=4.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=6.70D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.06D-07 Max=7.17D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.03D-07 Max=6.66D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.63D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=1.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.55 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 -0.002523540 -0.000123696 0.000666861 2 8 -0.002143878 0.000001535 -0.004733058 3 6 -0.002527898 0.000123802 0.000670724 4 6 -0.026752063 0.012731404 0.025421991 5 6 -0.026764443 -0.012744172 0.025441362 6 1 0.002357381 -0.001611310 -0.001290641 7 1 0.002357062 0.001610987 -0.001287658 8 8 0.000798503 -0.001094893 -0.000783687 9 8 0.000800080 0.001095780 -0.000782496 10 6 0.002037529 0.005392861 0.004581592 11 6 0.028124544 0.009017728 -0.027757283 12 6 -0.000645774 -0.000094080 0.000019237 13 6 -0.000653812 0.000092517 0.000022188 14 6 0.028121396 -0.008999063 -0.027739778 15 6 0.002044820 -0.005396514 0.004582737 16 1 -0.002426094 -0.000551677 0.000892605 17 1 0.000356599 0.000374762 -0.000191903 18 1 -0.000846771 0.000145846 -0.000095995 19 1 -0.000848959 -0.000146048 -0.000096236 20 1 0.000360490 -0.000374341 -0.000194536 21 1 -0.002425540 0.000549009 0.000892463 22 1 0.000599459 0.000292174 0.000881748 23 1 0.000600907 -0.000292610 0.000879762 ------------------------------------------------------------------- Cartesian Forces: Max 0.028124544 RMS 0.009726140 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 1.03536 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379434 -1.139638 -0.254569 2 8 0 2.068785 0.000158 0.199678 3 6 0 1.379278 1.139831 -0.254783 4 6 0 0.133368 0.736460 -0.977545 5 6 0 0.133322 -0.736542 -0.977314 6 1 0 -0.153553 1.311177 -1.868960 7 1 0 -0.153184 -1.311288 -1.868897 8 8 0 1.868520 2.218143 0.045280 9 8 0 1.868779 -2.217883 0.045562 10 6 0 -0.922164 -0.679819 1.438344 11 6 0 -1.320232 -1.337146 0.218801 12 6 0 -2.485906 -0.762218 -0.526735 13 6 0 -2.486231 0.761313 -0.527148 14 6 0 -1.321467 1.337182 0.218957 15 6 0 -0.922784 0.680181 1.438371 16 1 0 -0.493425 -1.269187 2.261281 17 1 0 -1.223908 -2.436988 0.175843 18 1 0 -2.456357 -1.141271 -1.583697 19 1 0 -2.456000 1.139817 -1.584297 20 1 0 -1.225503 2.437008 0.175588 21 1 0 -0.494555 1.269888 2.261336 22 1 0 -3.444985 1.136269 -0.077955 23 1 0 -3.444113 -1.137337 -0.076525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407367 0.000000 3 C 2.279469 1.407412 0.000000 4 C 2.365401 2.381981 1.495789 0.000000 5 C 1.495875 2.382028 2.365424 1.473002 0.000000 6 H 3.311012 3.307087 2.232599 1.098747 2.251773 7 H 2.232586 3.306969 3.310859 2.251643 1.098790 8 O 3.406437 2.232354 1.221537 2.500461 3.575860 9 O 1.221535 2.232367 3.406473 3.575828 2.500491 10 C 2.893915 3.307936 3.387394 2.992743 2.636792 11 C 2.747961 3.643376 3.694192 2.800722 1.975914 12 C 3.893247 4.674837 4.316410 3.051207 2.657825 13 C 4.316397 4.675019 3.893535 2.658152 3.050947 14 C 3.695096 3.644423 2.749073 1.977127 2.801394 15 C 3.387919 3.308516 2.894398 2.637285 2.992991 16 H 3.139090 3.525104 3.954865 3.860762 3.341410 17 H 2.940368 4.096594 4.444733 3.639131 2.462390 18 H 4.059541 4.996018 4.656343 3.255760 2.690343 19 H 4.655604 4.995505 4.059183 2.689921 3.254803 20 H 4.445574 4.097701 2.941560 2.463353 3.639644 21 H 3.955684 3.526097 3.139908 3.342033 3.861198 22 H 5.337225 5.636443 4.827505 3.711297 4.137699 23 H 4.826833 5.635799 5.336888 4.137792 3.710809 6 7 8 9 10 6 H 0.000000 7 H 2.622464 0.000000 8 O 2.928426 4.495358 0.000000 9 O 4.495496 2.928379 4.436026 0.000000 10 C 3.936126 3.453683 4.257550 3.477764 0.000000 11 C 3.568403 2.391894 4.778947 3.312930 1.441465 12 C 3.397117 2.746719 5.307615 4.627069 2.512691 13 C 2.746669 3.396921 4.627513 5.307515 2.895915 14 C 2.392509 3.569092 3.313951 4.779773 2.390532 15 C 3.453738 3.936528 3.478133 4.258112 1.360000 16 H 4.881872 4.144383 4.759298 3.374825 1.099271 17 H 4.401775 2.567998 5.590206 3.103175 2.184628 18 H 3.376208 2.326983 5.713474 4.745564 3.420441 19 H 2.326297 3.375185 4.745501 5.712644 3.847088 20 H 2.568414 4.402216 3.104490 5.591019 3.376563 21 H 4.144555 4.882400 3.375532 4.760205 2.159056 22 H 3.751242 4.475932 5.423926 6.285037 3.458607 23 H 4.476140 3.751409 6.284756 5.423035 2.977311 11 12 13 14 15 11 C 0.000000 12 C 1.498386 0.000000 13 C 2.513867 1.523532 0.000000 14 C 2.674329 2.513853 1.498323 0.000000 15 C 2.390591 2.895774 2.512809 1.441377 0.000000 16 H 2.204530 3.464106 3.983659 3.413195 2.159066 17 H 1.104887 2.211585 3.509528 3.775677 3.376595 18 H 2.139660 1.123264 2.176468 3.268068 3.847392 19 H 3.267488 2.176481 1.123273 2.139589 3.420312 20 H 3.775590 3.509547 2.211611 1.104856 2.184651 21 H 3.413257 3.983500 3.464255 2.204455 1.099276 22 H 3.274206 2.173819 1.123200 2.153567 2.978046 23 H 2.153605 1.123194 2.173815 3.273558 3.457656 16 17 18 19 20 16 H 0.000000 17 H 2.499283 0.000000 18 H 4.318949 2.508743 0.000000 19 H 4.944034 4.172491 2.281088 0.000000 20 H 4.315314 4.873996 4.173028 2.508789 0.000000 21 H 2.539075 4.315341 4.944354 4.318921 2.499359 22 H 4.468775 4.214945 2.903762 1.801991 2.585016 23 H 3.766867 2.584975 1.802011 2.904337 4.214467 21 22 23 21 H 0.000000 22 H 3.767648 0.000000 23 H 4.467686 2.273607 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): 1.2681230 0.8688711 0.6563669 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 469.6828406286 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) = -0.718382115461E-01 A.U. after 13 cycles Convg = 0.4168D-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=2.30D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.00D-03 Max=4.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=9.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=1.76D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.74D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.91D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.73D-07 Max=7.40D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.54D-07 Max=1.93D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.58D-08 Max=2.09D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.57D-09 Max=4.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.83 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 -0.003372135 -0.000135138 0.001372251 2 8 -0.002458722 0.000001454 -0.005921680 3 6 -0.003375796 0.000134648 0.001374618 4 6 -0.030635391 0.013279746 0.029278918 5 6 -0.030652971 -0.013296002 0.029305245 6 1 0.002354466 -0.001834594 -0.001120239 7 1 0.002353506 0.001833804 -0.001116520 8 8 0.000953329 -0.001398848 -0.001111197 9 8 0.000955965 0.001399364 -0.001110189 10 6 0.002031491 0.004813584 0.004086994 11 6 0.032673925 0.010772037 -0.031167874 12 6 -0.000178740 -0.000069666 -0.000071893 13 6 -0.000189304 0.000068733 -0.000068628 14 6 0.032665242 -0.010747792 -0.031143298 15 6 0.002036986 -0.004817986 0.004090578 16 1 -0.002842694 -0.000651888 0.000965305 17 1 0.000494608 0.000490516 -0.000322128 18 1 -0.001041331 0.000151858 -0.000102165 19 1 -0.001043341 -0.000152252 -0.000102612 20 1 0.000498788 -0.000489743 -0.000324765 21 1 -0.002842264 0.000648615 0.000965503 22 1 0.000806077 0.000361093 0.001122708 23 1 0.000808306 -0.000361544 0.001121066 ------------------------------------------------------------------- Cartesian Forces: Max 0.032673925 RMS 0.011076531 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 1.29418 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377918 -1.139690 -0.253870 2 8 0 2.068012 0.000159 0.197742 3 6 0 1.377760 1.139881 -0.254083 4 6 0 0.120567 0.741751 -0.965190 5 6 0 0.120513 -0.741840 -0.964948 6 1 0 -0.142863 1.302512 -1.874400 7 1 0 -0.142500 -1.302628 -1.874318 8 8 0 1.868822 2.217683 0.044896 9 8 0 1.869083 -2.217422 0.045179 10 6 0 -0.921375 -0.677965 1.439834 11 6 0 -1.306478 -1.332556 0.205851 12 6 0 -2.485856 -0.762237 -0.526782 13 6 0 -2.486186 0.761332 -0.527194 14 6 0 -1.307717 1.332602 0.206018 15 6 0 -0.921993 0.678324 1.439863 16 1 0 -0.507634 -1.272586 2.266105 17 1 0 -1.221198 -2.434536 0.173967 18 1 0 -2.461700 -1.140576 -1.584201 19 1 0 -2.461353 1.139120 -1.584803 20 1 0 -1.222773 2.434559 0.173700 21 1 0 -0.508763 1.273271 2.266162 22 1 0 -3.440712 1.138129 -0.072065 23 1 0 -3.439828 -1.139199 -0.070643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406925 0.000000 3 C 2.279571 1.406969 0.000000 4 C 2.372072 2.386401 1.498238 0.000000 5 C 1.498326 2.386453 2.372103 1.483591 0.000000 6 H 3.302005 3.298161 2.228042 1.100232 2.252964 7 H 2.228019 3.298037 3.301849 2.252821 1.100279 8 O 3.406200 2.231692 1.221551 2.501009 3.582617 9 O 1.221549 2.231706 3.406236 3.582577 2.501039 10 C 2.892848 3.307427 3.385254 2.980835 2.621562 11 C 2.730297 3.628136 3.678263 2.776787 1.938045 12 C 3.891748 4.673746 4.315085 3.040991 2.643023 13 C 4.315077 4.673931 3.892039 2.643366 3.040730 14 C 3.679179 3.629190 2.731414 1.939285 2.777465 15 C 3.385778 3.308006 2.893329 2.622067 2.981074 16 H 3.150118 3.540051 3.965610 3.859205 3.334061 17 H 2.935145 4.092335 4.440076 3.631365 2.441831 18 H 4.063551 4.999488 4.659523 3.254909 2.685198 19 H 4.658793 4.998984 4.063201 2.684796 3.253961 20 H 4.440908 4.093427 2.936318 2.442792 3.631866 21 H 3.966422 3.541037 3.150936 3.334698 3.859629 22 H 5.332983 5.631502 4.821910 3.692899 4.124785 23 H 4.821229 5.630849 5.332637 4.124876 3.692385 6 7 8 9 10 6 H 0.000000 7 H 2.605140 0.000000 8 O 2.927134 4.485687 0.000000 9 O 4.485827 2.927077 4.435105 0.000000 10 C 3.938593 3.461279 4.256269 3.478742 0.000000 11 C 3.553171 2.383872 4.765777 3.300453 1.448968 12 C 3.401306 2.756664 5.307539 4.627116 2.514415 13 C 2.756629 3.401109 4.627563 5.307443 2.896447 14 C 2.384518 3.553867 3.301474 4.766613 2.390385 15 C 3.461357 3.938982 3.479110 4.256829 1.356289 16 H 4.889578 4.156601 4.771089 3.387331 1.098854 17 H 4.395923 2.576874 5.586414 3.100574 2.185831 18 H 3.380813 2.342887 5.717104 4.750806 3.425113 19 H 2.342212 3.379798 4.750751 5.716283 3.849903 20 H 2.577295 4.396355 3.101868 5.587219 3.373684 21 H 4.156800 4.890090 3.388045 4.771987 2.158793 22 H 3.761814 4.481475 5.419435 6.282308 3.454142 23 H 4.481682 3.761958 6.282020 5.418534 2.972690 11 12 13 14 15 11 C 0.000000 12 C 1.500983 0.000000 13 C 2.512655 1.523570 0.000000 14 C 2.665158 2.512641 1.500913 0.000000 15 C 2.390450 2.896304 2.514538 1.448874 0.000000 16 H 2.210519 3.460352 3.981709 3.416299 2.158801 17 H 1.105735 2.210654 3.507904 3.768268 3.373709 18 H 2.139084 1.123324 2.176033 3.263919 3.850202 19 H 3.263336 2.176044 1.123333 2.139007 3.424991 20 H 3.768182 3.507929 2.210691 1.105698 2.185863 21 H 3.416367 3.981549 3.460508 2.210439 1.098859 22 H 3.276657 2.174836 1.122604 2.159819 2.973431 23 H 2.159866 1.122598 2.174832 3.276010 3.453189 16 17 18 19 20 16 H 0.000000 17 H 2.497267 0.000000 18 H 4.319798 2.510843 0.000000 19 H 4.945992 4.171603 2.279696 0.000000 20 H 4.316539 4.869095 4.172139 2.510891 0.000000 21 H 2.545857 4.316558 4.946303 4.319784 2.497358 22 H 4.458871 4.213159 2.904740 1.802089 2.580773 23 H 3.751792 2.580707 1.802108 2.905311 4.212694 21 22 23 21 H 0.000000 22 H 3.752585 0.000000 23 H 4.457781 2.277329 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): 1.2706931 0.8713273 0.6575491 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 469.9670103026 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) = -0.792546072907E-01 A.U. after 13 cycles Convg = 0.3459D-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=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.13D-06 Max=6.70D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.43D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.81D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=2.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.12 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 -0.004272494 -0.000135271 0.002161383 2 8 -0.002719507 0.000001346 -0.007050041 3 6 -0.004275702 0.000134224 0.002162516 4 6 -0.033589472 0.013288383 0.032364170 5 6 -0.033609014 -0.013306592 0.032394544 6 1 0.002201191 -0.001990587 -0.000842480 7 1 0.002199675 0.001989297 -0.000838239 8 8 0.001068489 -0.001691497 -0.001466447 9 8 0.001072121 0.001691584 -0.001465576 10 6 0.001912767 0.004084543 0.003282742 11 6 0.036326832 0.012273900 -0.033600806 12 6 0.000456375 -0.000039654 -0.000174481 13 6 0.000443553 0.000039573 -0.000170809 14 6 0.036316174 -0.012245841 -0.033572627 15 6 0.001916451 -0.004089715 0.003288310 16 1 -0.003176378 -0.000727728 0.000977244 17 1 0.000646563 0.000603671 -0.000467525 18 1 -0.001215706 0.000142968 -0.000098435 19 1 -0.001217627 -0.000143517 -0.000099084 20 1 0.000650755 -0.000602577 -0.000469964 21 1 -0.003176139 0.000723932 0.000977788 22 1 0.001019084 0.000418491 0.001354602 23 1 0.001022011 -0.000418932 0.001353214 ------------------------------------------------------------------- Cartesian Forces: Max 0.036326832 RMS 0.012119558 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 1.55301 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376175 -1.139737 -0.252924 2 8 0 2.067227 0.000159 0.195642 3 6 0 1.376017 1.139929 -0.253136 4 6 0 0.107735 0.746604 -0.952714 5 6 0 0.107675 -0.746700 -0.952460 6 1 0 -0.133797 1.293835 -1.877986 7 1 0 -0.133441 -1.293957 -1.877885 8 8 0 1.869129 2.217176 0.044439 9 8 0 1.869391 -2.216915 0.044722 10 6 0 -0.920701 -0.676533 1.440882 11 6 0 -1.292504 -1.327785 0.193080 12 6 0 -2.485555 -0.762244 -0.526864 13 6 0 -2.485890 0.761339 -0.527274 14 6 0 -1.293747 1.327842 0.193258 15 6 0 -0.921318 0.676890 1.440913 16 1 0 -0.522133 -1.276025 2.270520 17 1 0 -1.218008 -2.431758 0.171583 18 1 0 -2.467378 -1.139997 -1.584637 19 1 0 -2.467039 1.138538 -1.585242 20 1 0 -1.219564 2.431786 0.171306 21 1 0 -0.523262 1.276692 2.270580 22 1 0 -3.435816 1.140083 -0.065609 23 1 0 -3.434918 -1.141155 -0.064193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406459 0.000000 3 C 2.279666 1.406502 0.000000 4 C 2.378430 2.390713 1.500883 0.000000 5 C 1.500974 2.390770 2.378469 1.493304 0.000000 6 H 3.292889 3.289078 2.223367 1.101784 2.253595 7 H 2.223336 3.288949 3.292730 2.253441 1.101834 8 O 3.405920 2.230979 1.221545 2.501880 3.589024 9 O 1.221543 2.230994 3.405956 3.588977 2.501910 10 C 2.891224 3.306999 3.382919 2.968552 2.605871 11 C 2.712219 3.612649 3.661929 2.752564 1.900112 12 C 3.889795 4.672376 4.313343 3.030367 2.627967 13 C 4.313340 4.672566 3.890090 2.628328 3.030105 14 C 3.662856 3.613709 2.713341 1.901379 2.753249 15 C 3.383444 3.307577 2.891705 2.606388 2.968783 16 H 3.160683 3.555074 3.976009 3.857071 3.326326 17 H 2.929046 4.087489 4.434670 3.622654 2.420811 18 H 4.067722 5.003198 4.662900 3.254197 2.680527 19 H 4.662179 5.002701 4.067381 2.680143 3.253258 20 H 4.435495 4.088569 2.930203 2.421773 3.623146 21 H 3.976816 3.556056 3.161504 3.326976 3.857484 22 H 5.328033 5.625936 4.815486 3.674036 4.111299 23 H 4.814794 5.625274 5.327676 4.111386 3.673496 6 7 8 9 10 6 H 0.000000 7 H 2.587792 0.000000 8 O 2.925747 4.475899 0.000000 9 O 4.476041 2.925680 4.434091 0.000000 10 C 3.939093 3.466296 4.255203 3.479462 0.000000 11 C 3.536214 2.373493 4.752344 3.287879 1.455808 12 C 3.403492 2.764130 5.307222 4.626914 2.515580 13 C 2.764111 3.403293 4.627365 5.307132 2.896710 14 C 2.374172 3.536916 3.288898 4.753190 2.390241 15 C 3.466396 3.939468 3.479830 4.255763 1.353423 16 H 4.895415 4.166613 4.782889 3.399829 1.098429 17 H 4.388199 2.582866 5.582040 3.097464 2.186396 18 H 3.384552 2.357321 5.720996 4.756273 3.429398 19 H 2.356657 3.383542 4.756225 5.720182 3.852671 20 H 2.583296 4.388623 3.098739 5.582839 3.370874 21 H 4.166843 4.895912 3.400551 4.783777 2.159037 22 H 3.769838 4.484928 5.414304 6.279079 3.448973 23 H 4.485133 3.769957 6.278782 5.413392 2.966886 11 12 13 14 15 11 C 0.000000 12 C 1.503837 0.000000 13 C 2.511477 1.523583 0.000000 14 C 2.655628 2.511462 1.503761 0.000000 15 C 2.390312 2.896566 2.515706 1.455708 0.000000 16 H 2.216282 3.456060 3.979302 3.419142 2.159045 17 H 1.106692 2.209476 3.505965 3.760426 3.370893 18 H 2.139128 1.123348 2.175646 3.260146 3.852964 19 H 3.259557 2.175656 1.123357 2.139045 3.429284 20 H 3.760342 3.505995 2.209522 1.106651 2.186438 21 H 3.419216 3.979139 3.456224 2.216198 1.098434 22 H 3.278884 2.175913 1.122026 2.165808 2.967635 23 H 2.165862 1.122019 2.175909 3.278237 3.448017 16 17 18 19 20 16 H 0.000000 17 H 2.495095 0.000000 18 H 4.320268 2.512744 0.000000 19 H 4.947694 4.170555 2.278535 0.000000 20 H 4.317519 4.863545 4.171092 2.512796 0.000000 21 H 2.552717 4.317529 4.947996 4.320269 2.495202 22 H 4.447991 4.211055 2.905870 1.802170 2.576121 23 H 3.735424 2.576031 1.802189 2.906438 4.210601 21 22 23 21 H 0.000000 22 H 3.736230 0.000000 23 H 4.446897 2.281238 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): 1.2734745 0.8739213 0.6587861 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 470.2811345300 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) = -0.872498702311E-01 A.U. after 12 cycles Convg = 0.9048D-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=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.48D-06 Max=7.53D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.97D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.38D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.48 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 -0.005183820 -0.000125176 0.002973550 2 8 -0.002951034 0.000001269 -0.008105131 3 6 -0.005186996 0.000123683 0.002973831 4 6 -0.035797506 0.013017967 0.034840440 5 6 -0.035814410 -0.013035914 0.034870653 6 1 0.001959386 -0.002091386 -0.000519807 7 1 0.001957467 0.002089647 -0.000515311 8 8 0.001142641 -0.001964838 -0.001833724 9 8 0.001147176 0.001964468 -0.001832929 10 6 0.001730501 0.003381600 0.002341550 11 6 0.039226125 0.013521017 -0.035325921 12 6 0.001191913 -0.000008314 -0.000274201 13 6 0.001177305 0.000009194 -0.000270100 14 6 0.039218653 -0.013491679 -0.035298809 15 6 0.001732614 -0.003387541 0.002348464 16 1 -0.003441830 -0.000784126 0.000944084 17 1 0.000801080 0.000706652 -0.000614131 18 1 -0.001367501 0.000122365 -0.000085811 19 1 -0.001369431 -0.000123042 -0.000086657 20 1 0.000805176 -0.000705345 -0.000616307 21 1 -0.003441824 0.000779887 0.000944938 22 1 0.001230414 0.000463815 0.001571290 23 1 0.001233902 -0.000464203 0.001570040 ------------------------------------------------------------------- Cartesian Forces: Max 0.039226125 RMS 0.012928800 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 1.81184 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374210 -1.139778 -0.251744 2 8 0 2.066424 0.000159 0.193387 3 6 0 1.374050 1.139969 -0.251957 4 6 0 0.094919 0.751080 -0.940130 5 6 0 0.094853 -0.751182 -0.939866 6 1 0 -0.126293 1.285229 -1.879923 7 1 0 -0.125945 -1.285359 -1.879803 8 8 0 1.869435 2.216627 0.043910 9 8 0 1.869697 -2.216366 0.044193 10 6 0 -0.920134 -0.675421 1.441533 11 6 0 -1.278371 -1.322873 0.180486 12 6 0 -2.485001 -0.762239 -0.526975 13 6 0 -2.485341 0.761335 -0.527383 14 6 0 -1.279615 1.322941 0.180672 15 6 0 -0.920751 0.675776 1.441567 16 1 0 -0.536857 -1.279481 2.274488 17 1 0 -1.214354 -2.428710 0.168731 18 1 0 -2.473342 -1.139553 -1.584986 19 1 0 -2.473012 1.138092 -1.585595 20 1 0 -1.215894 2.428743 0.168445 21 1 0 -0.537987 1.280130 2.274552 22 1 0 -3.430316 1.142100 -0.058627 23 1 0 -3.429402 -1.143173 -0.057216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405973 0.000000 3 C 2.279748 1.406016 0.000000 4 C 2.384493 2.394906 1.503660 0.000000 5 C 1.503753 2.394967 2.384537 1.502262 0.000000 6 H 3.283769 3.279943 2.218649 1.103386 2.253793 7 H 2.218610 3.279810 3.283608 2.253630 1.103439 8 O 3.405601 2.230219 1.221530 2.503012 3.595114 9 O 1.221527 2.230235 3.405637 3.595062 2.503041 10 C 2.889088 3.306631 3.380359 2.955936 2.589788 11 C 2.693795 3.596976 3.645262 2.728184 1.862193 12 C 3.887390 4.670723 4.311184 3.019407 2.612710 13 C 4.311188 4.670917 3.887689 2.613084 3.019147 14 C 3.646197 3.598040 2.694918 1.863482 2.728874 15 C 3.380885 3.307208 2.889569 2.590316 2.956160 16 H 3.170732 3.570089 3.986004 3.854360 3.318167 17 H 2.922123 4.082097 4.428576 3.613147 2.399398 18 H 4.072001 5.007098 4.666435 3.253659 2.676311 19 H 4.665722 5.006610 4.071668 2.675943 3.252730 20 H 4.429395 4.083167 2.923266 2.400359 3.613632 21 H 3.986806 3.571068 3.171557 3.318831 3.854763 22 H 5.322380 5.619759 4.808255 3.654754 4.097306 23 H 4.807550 5.619085 5.322012 4.097386 3.654190 6 7 8 9 10 6 H 0.000000 7 H 2.570588 0.000000 8 O 2.924306 4.466107 0.000000 9 O 4.466248 2.924230 4.432993 0.000000 10 C 3.937817 3.469011 4.254290 3.479976 0.000000 11 C 3.517779 2.360992 4.738712 3.275247 1.462111 12 C 3.403836 2.769286 5.306662 4.626459 2.516222 13 C 2.769285 3.403637 4.626913 5.306578 2.896683 14 C 2.361700 3.518485 3.276262 4.739566 2.390072 15 C 3.469134 3.938180 3.480345 4.254849 1.351197 16 H 4.899534 4.174568 4.794631 3.412253 1.098000 17 H 4.378836 2.586190 5.577139 3.093861 2.186461 18 H 3.387506 2.370328 5.725116 4.761906 3.433321 19 H 2.369677 3.386502 4.761866 5.724310 3.855355 20 H 2.586632 4.379254 3.095118 5.577934 3.368094 21 H 4.174827 4.900018 3.412985 4.795511 2.159661 22 H 3.775470 4.486436 5.408556 6.275349 3.443091 23 H 4.486639 3.775562 6.275042 5.407632 2.959978 11 12 13 14 15 11 C 0.000000 12 C 1.506907 0.000000 13 C 2.510334 1.523574 0.000000 14 C 2.645814 2.510318 1.506824 0.000000 15 C 2.390150 2.896536 2.516352 1.462006 0.000000 16 H 2.221839 3.451231 3.976431 3.421747 2.159667 17 H 1.107750 2.208093 3.503765 3.752237 3.368107 18 H 2.139732 1.123338 2.175326 3.256748 3.855643 19 H 3.256157 2.175334 1.123348 2.139641 3.433214 20 H 3.752156 3.503799 2.208150 1.107704 2.186513 21 H 3.421828 3.976266 3.451403 2.221751 1.098006 22 H 3.280874 2.177034 1.121468 2.171516 2.960736 23 H 2.171573 1.121462 2.177030 3.280228 3.442130 16 17 18 19 20 16 H 0.000000 17 H 2.492777 0.000000 18 H 4.320311 2.514458 0.000000 19 H 4.949100 4.169407 2.277645 0.000000 20 H 4.318267 4.857453 4.169944 2.514515 0.000000 21 H 2.559611 4.318268 4.949394 4.320328 2.492901 22 H 4.436168 4.208665 2.907148 1.802242 2.571124 23 H 3.717827 2.571010 1.802260 2.907713 4.208222 21 22 23 21 H 0.000000 22 H 3.718649 0.000000 23 H 4.435068 2.285274 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): 1.2764466 0.8766441 0.6600745 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 470.6232720650 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) = -0.956875194954E-01 A.U. after 12 cycles Convg = 0.6877D-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=2.21D-01 Max=2.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.91D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.45D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.67D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 55 RMS=1.22D-06 Max=8.45D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.48D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.18D-08 Max=1.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.95 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 -0.006068848 -0.000108376 0.003769109 2 8 -0.003169239 0.000001295 -0.009078894 3 6 -0.006072571 0.000106661 0.003769118 4 6 -0.037313669 0.012593979 0.036743743 5 6 -0.037321623 -0.012608570 0.036767998 6 1 0.001674439 -0.002148996 -0.000192250 7 1 0.001672313 0.002146934 -0.000187832 8 8 0.001177231 -0.002213955 -0.002200941 9 8 0.001182544 0.002213133 -0.002200134 10 6 0.001510327 0.002766578 0.001367072 11 6 0.041399146 0.014486740 -0.036442923 12 6 0.001976076 0.000022316 -0.000362941 13 6 0.001960408 -0.000020455 -0.000358468 14 6 0.041402051 -0.014459662 -0.036423165 15 6 0.001511313 -0.002773306 0.001374474 16 1 -0.003650471 -0.000825154 0.000878406 17 1 0.000949177 0.000794099 -0.000752188 18 1 -0.001495602 0.000093151 -0.000065371 19 1 -0.001497662 -0.000093942 -0.000066408 20 1 0.000953192 -0.000792766 -0.000754130 21 1 -0.003650739 0.000820567 0.000879491 22 1 0.001434182 0.000497435 0.001768749 23 1 0.001438023 -0.000497705 0.001767484 ------------------------------------------------------------------- Cartesian Forces: Max 0.041402051 RMS 0.013523506 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 2.07068 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372023 -1.139813 -0.250344 2 8 0 2.065596 0.000160 0.190975 3 6 0 1.371862 1.140003 -0.250556 4 6 0 0.082158 0.755237 -0.927453 5 6 0 0.082092 -0.755343 -0.927183 6 1 0 -0.120215 1.276725 -1.880437 7 1 0 -0.119875 -1.276863 -1.880299 8 8 0 1.869733 2.216037 0.043308 9 8 0 1.869997 -2.215777 0.043591 10 6 0 -0.919668 -0.674548 1.441832 11 6 0 -1.264126 -1.317859 0.168061 12 6 0 -2.484199 -0.762225 -0.527109 13 6 0 -2.484545 0.761321 -0.527516 14 6 0 -1.265367 1.317935 0.168252 15 6 0 -0.920284 0.674900 1.441868 16 1 0 -0.551802 -1.282953 2.278000 17 1 0 -1.210260 -2.425444 0.165455 18 1 0 -2.479564 -1.139257 -1.585230 19 1 0 -2.479242 1.137792 -1.585844 20 1 0 -1.211784 2.425481 0.165162 21 1 0 -0.552933 1.283582 2.278068 22 1 0 -3.424220 1.144160 -0.051139 23 1 0 -3.423290 -1.145234 -0.049734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405469 0.000000 3 C 2.279816 1.405511 0.000000 4 C 2.390281 2.398969 1.506510 0.000000 5 C 1.506603 2.399032 2.390328 1.510580 0.000000 6 H 3.274695 3.270800 2.213932 1.105026 2.253646 7 H 2.213887 3.270665 3.274535 2.253478 1.105081 8 O 3.405243 2.229413 1.221508 2.504344 3.600919 9 O 1.221506 2.229430 3.405279 3.600865 2.504372 10 C 2.886482 3.306308 3.377556 2.943035 2.573380 11 C 2.675079 3.581166 3.628328 2.703768 1.824359 12 C 3.884537 4.668781 4.308615 3.008181 2.597298 13 C 4.308625 4.668980 3.884840 2.597681 3.007927 14 C 3.629266 3.582229 2.676198 1.825656 2.704460 15 C 3.378082 3.306885 2.886963 2.573913 2.943256 16 H 3.180269 3.585083 3.995597 3.851110 3.309591 17 H 2.914434 4.076204 4.421858 3.602988 2.377660 18 H 4.076351 5.011153 4.670103 3.253336 2.672544 19 H 4.669399 5.010673 4.076027 2.672189 3.252418 20 H 4.422672 4.077263 2.915562 2.378614 3.603467 21 H 3.996394 3.586060 3.181099 3.310265 3.851507 22 H 5.316028 5.612970 4.800228 3.635089 4.082864 23 H 4.799511 5.612285 5.315649 4.082934 3.634506 6 7 8 9 10 6 H 0.000000 7 H 2.553588 0.000000 8 O 2.922840 4.456361 0.000000 9 O 4.456501 2.922756 4.431815 0.000000 10 C 3.934979 3.469728 4.253482 3.480330 0.000000 11 C 3.498106 2.346651 4.724941 3.262588 1.467990 12 C 3.402534 2.772365 5.305860 4.625748 2.516382 13 C 2.772380 3.402334 4.626205 5.305781 2.896358 14 C 2.347381 3.498813 3.263595 4.725799 2.389875 15 C 3.469872 3.935331 3.480700 4.254041 1.349448 16 H 4.902123 4.180675 4.806310 3.424595 1.097569 17 H 4.368057 2.587139 5.571770 3.089789 2.186142 18 H 3.389785 2.382044 5.729443 4.767666 3.436908 19 H 2.381406 3.388786 4.767634 5.728644 3.857936 20 H 2.587593 4.368470 3.091029 5.572561 3.365323 21 H 4.180963 4.902595 3.425338 4.807182 2.160569 22 H 3.778935 4.486187 5.402201 6.271115 3.436487 23 H 4.486387 3.779001 6.270797 5.401265 2.952023 11 12 13 14 15 11 C 0.000000 12 C 1.510155 0.000000 13 C 2.509231 1.523546 0.000000 14 C 2.635794 2.509212 1.510068 0.000000 15 C 2.389959 2.896210 2.516516 1.467881 0.000000 16 H 2.227210 3.445860 3.973093 3.424154 2.160575 17 H 1.108896 2.206550 3.501354 3.743785 3.365330 18 H 2.140845 1.123296 2.175081 3.253730 3.858217 19 H 3.253138 2.175088 1.123306 2.140746 3.436809 20 H 3.743708 3.501393 2.206616 1.108846 2.186203 21 H 3.424241 3.972925 3.446039 2.227121 1.097575 22 H 3.282619 2.178184 1.120933 2.176919 2.952790 23 H 2.176976 1.120926 2.178181 3.281974 3.435521 16 17 18 19 20 16 H 0.000000 17 H 2.490320 0.000000 18 H 4.319891 2.516010 0.000000 19 H 4.950183 4.168214 2.277049 0.000000 20 H 4.318813 4.850925 4.168752 2.516071 0.000000 21 H 2.566536 4.318806 4.950467 4.319923 2.490460 22 H 4.423409 4.206019 2.908573 1.802316 2.565822 23 H 3.699021 2.565686 1.802333 2.909135 4.205585 21 22 23 21 H 0.000000 22 H 3.699856 0.000000 23 H 4.422303 2.289394 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): 1.2795863 0.8794864 0.6614105 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 470.9912997932 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) = -0.104430433810 A.U. after 12 cycles Convg = 0.8014D-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=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.59D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.40D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.64D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.64D-06 Max=6.64D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.99D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.54 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 -0.006893328 -0.000089011 0.004521539 2 8 -0.003380518 0.000001507 -0.009963086 3 6 -0.006898392 0.000087407 0.004522070 4 6 -0.038072906 0.012043762 0.038002152 5 6 -0.038064153 -0.012051036 0.038013213 6 1 0.001377042 -0.002171816 0.000114911 7 1 0.001374934 0.002169623 0.000118847 8 8 0.001175454 -0.002434382 -0.002558181 9 8 0.001181348 0.002433172 -0.002557248 10 6 0.001261331 0.002246473 0.000419589 11 6 0.042763155 0.015114801 -0.036918121 12 6 0.002768876 0.000051210 -0.000435449 13 6 0.002753176 -0.000048444 -0.000430740 14 6 0.042785508 -0.015094552 -0.036913468 15 6 0.001261762 -0.002254021 0.000426377 16 1 -0.003809243 -0.000853222 0.000789669 17 1 0.001083938 0.000860979 -0.000875048 18 1 -0.001599016 0.000057812 -0.000037833 19 1 -0.001601355 -0.000058711 -0.000039054 20 1 0.001087985 -0.000859894 -0.000876881 21 1 -0.003809809 0.000848400 0.000790846 22 1 0.001625163 0.000519502 0.001943687 23 1 0.001629049 -0.000519561 0.001942208 ------------------------------------------------------------------- Cartesian Forces: Max 0.042785508 RMS 0.013879175 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 2.32953 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369614 -1.139840 -0.248727 2 8 0 2.064731 0.000160 0.188396 3 6 0 1.369450 1.140030 -0.248939 4 6 0 0.069493 0.759122 -0.914694 5 6 0 0.069433 -0.759228 -0.914423 6 1 0 -0.115392 1.268303 -1.879743 7 1 0 -0.115060 -1.268449 -1.879591 8 8 0 1.870022 2.215407 0.042628 9 8 0 1.870288 -2.215148 0.042912 10 6 0 -0.919297 -0.673853 1.441819 11 6 0 -1.249813 -1.312783 0.155803 12 6 0 -2.483150 -0.762201 -0.527262 13 6 0 -2.483500 0.761298 -0.527667 14 6 0 -1.251041 1.312863 0.155991 15 6 0 -0.919913 0.674203 1.441857 16 1 0 -0.567034 -1.286454 2.281069 17 1 0 -1.205739 -2.422008 0.161788 18 1 0 -2.486040 -1.139115 -1.585352 19 1 0 -2.485728 1.137646 -1.585971 20 1 0 -1.207246 2.422049 0.161487 21 1 0 -0.568168 1.287064 2.281142 22 1 0 -3.417511 1.146251 -0.043131 23 1 0 -3.416567 -1.147325 -0.041732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404943 0.000000 3 C 2.279871 1.404984 0.000000 4 C 2.395806 2.402874 1.509374 0.000000 5 C 1.509466 2.402934 2.395850 1.518350 0.000000 6 H 3.265671 3.261644 2.209238 1.106692 2.253194 7 H 2.209188 3.261506 3.265512 2.253027 1.106749 8 O 3.404847 2.228560 1.221482 2.505821 3.606456 9 O 1.221480 2.228578 3.404884 3.606404 2.505847 10 C 2.883436 3.306022 3.374493 2.929893 2.556708 11 C 2.656115 3.565260 3.611183 2.679425 1.786677 12 C 3.881234 4.666538 4.305633 2.996750 2.581779 13 C 4.305650 4.666742 3.881540 2.582163 2.996506 14 C 3.612116 3.566312 2.657220 1.787961 2.680113 15 C 3.375020 3.306599 2.883916 2.557238 2.930117 16 H 3.189352 3.600117 4.004839 3.847394 3.300640 17 H 2.906014 4.069837 4.414568 3.592299 2.355659 18 H 4.080764 5.015341 4.673897 3.253280 2.669251 19 H 4.673203 5.014871 4.080449 2.668904 3.252377 20 H 4.415375 4.070884 2.907126 2.356597 3.592772 21 H 4.005633 3.601092 3.190187 3.301318 3.847789 22 H 5.308959 5.605542 4.791387 3.615063 4.068019 23 H 4.790660 5.604846 5.308567 4.068072 3.614471 6 7 8 9 10 6 H 0.000000 7 H 2.536752 0.000000 8 O 2.921367 4.446654 0.000000 9 O 4.446791 2.921277 4.430555 0.000000 10 C 3.930777 3.468733 4.252747 3.480562 0.000000 11 C 3.477407 2.330763 4.711083 3.249928 1.473537 12 C 3.399769 2.773614 5.304812 4.624778 2.516092 13 C 2.773643 3.399571 4.625238 5.304739 2.895733 14 C 2.331502 3.478106 3.250919 4.711936 2.389655 15 C 3.468895 3.931120 3.480932 4.253307 1.348056 16 H 4.903378 4.185176 4.817976 3.436911 1.097137 17 H 4.356041 2.586021 5.565979 3.085265 2.185538 18 H 3.391504 2.392666 5.733970 4.773540 3.440192 19 H 2.392042 3.390513 4.773517 5.733181 3.860408 20 H 2.586483 4.356448 3.086487 5.566764 3.362555 21 H 4.185489 4.903840 3.437664 4.818841 2.161701 22 H 3.780480 4.484366 5.395225 6.266356 3.429129 23 H 4.484562 3.780522 6.266028 5.394278 2.943035 11 12 13 14 15 11 C 0.000000 12 C 1.513551 0.000000 13 C 2.508172 1.523500 0.000000 14 C 2.625646 2.508151 1.513462 0.000000 15 C 2.389745 2.895582 2.516231 1.473426 0.000000 16 H 2.232406 3.439922 3.969273 3.426408 2.161707 17 H 1.110117 2.204887 3.498780 3.735151 3.362558 18 H 2.142437 1.123222 2.174920 3.251107 3.860683 19 H 3.250518 2.174924 1.123232 2.142332 3.440102 20 H 3.735078 3.498822 2.204960 1.110063 2.185606 21 H 3.426501 3.969103 3.440107 2.232319 1.097143 22 H 3.284103 2.179358 1.120419 2.181971 2.943809 23 H 2.182022 1.120413 2.179355 3.283461 3.428160 16 17 18 19 20 16 H 0.000000 17 H 2.487726 0.000000 18 H 4.318970 2.517436 0.000000 19 H 4.950924 4.167034 2.276761 0.000000 20 H 4.319200 4.844057 4.167571 2.517502 0.000000 21 H 2.573518 4.319187 4.951197 4.319019 2.487881 22 H 4.409668 4.203141 2.910151 1.802401 2.560234 23 H 3.678940 2.560078 1.802418 2.910709 4.202716 21 22 23 21 H 0.000000 22 H 3.679786 0.000000 23 H 4.408556 2.293576 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): 1.2828723 0.8824410 0.6627917 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 471.3835076843 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) = -0.113316308925 A.U. after 12 cycles Convg = 0.7625D-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=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.30D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.43D-05 Max=3.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.46D-06 Max=4.84D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-06 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.84D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.26 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 -0.007622301 -0.000071207 0.005210399 2 8 -0.003581480 0.000001987 -0.010745158 3 6 -0.007629630 0.000070192 0.005212479 4 6 -0.037914817 0.011331824 0.038459463 5 6 -0.037881144 -0.011327338 0.038449477 6 1 0.001087249 -0.002163477 0.000384413 7 1 0.001085403 0.002161431 0.000387393 8 8 0.001141283 -0.002620226 -0.002896040 9 8 0.001147537 0.002618762 -0.002894843 10 6 0.000981488 0.001807933 -0.000462765 11 6 0.043144392 0.015319884 -0.036623798 12 6 0.003536535 0.000077430 -0.000486385 13 6 0.003522200 -0.000073934 -0.000481696 14 6 0.043196206 -0.015311765 -0.036642724 15 6 0.000982153 -0.001816367 -0.000457986 16 1 -0.003920407 -0.000868792 0.000684983 17 1 0.001199444 0.000901265 -0.000977648 18 1 -0.001675950 0.000018116 -0.000003591 19 1 -0.001678737 -0.000019121 -0.000004981 20 1 0.001203717 -0.000900772 -0.000979561 21 1 -0.003921293 0.000863886 0.000686052 22 1 0.001797303 0.000529222 0.002092241 23 1 0.001800850 -0.000528933 0.002090278 ------------------------------------------------------------------- Cartesian Forces: Max 0.043196206 RMS 0.013939100 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= -0.0026688218 Current lowest Hessian eigenvalue = 0.0002673922 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 2.58838 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366966 -1.139863 -0.246883 2 8 0 2.063812 0.000161 0.185619 3 6 0 1.366800 1.140053 -0.247093 4 6 0 0.056973 0.762761 -0.901858 5 6 0 0.056929 -0.762864 -0.901596 6 1 0 -0.111646 1.259902 -1.878030 7 1 0 -0.111320 -1.260056 -1.877869 8 8 0 1.870301 2.214732 0.041864 9 8 0 1.870568 -2.214472 0.042148 10 6 0 -0.919024 -0.673293 1.441524 11 6 0 -1.235466 -1.307686 0.143712 12 6 0 -2.481845 -0.762169 -0.527428 13 6 0 -2.482199 0.761268 -0.527832 14 6 0 -1.236672 1.307766 0.143889 15 6 0 -0.919640 0.673640 1.441563 16 1 0 -0.582708 -1.290015 2.283724 17 1 0 -1.200778 -2.418449 0.157738 18 1 0 -2.492806 -1.139139 -1.585331 19 1 0 -2.492507 1.137666 -1.585956 20 1 0 -1.202267 2.418490 0.157428 21 1 0 -0.583846 1.290605 2.283800 22 1 0 -3.410133 1.148368 -0.034537 23 1 0 -3.409176 -1.149440 -0.033148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404388 0.000000 3 C 2.279916 1.404429 0.000000 4 C 2.401053 2.406568 1.512188 0.000000 5 C 1.512275 2.406620 2.401089 1.525625 0.000000 6 H 3.256657 3.252417 2.204569 1.108374 2.252427 7 H 2.204516 3.252281 3.256499 2.252267 1.108430 8 O 3.404413 2.227653 1.221452 2.507387 3.611718 9 O 1.221449 2.227673 3.404451 3.611675 2.507410 10 C 2.879958 3.305775 3.371149 2.916550 2.539826 11 C 2.636926 3.549289 3.593876 2.655252 1.749224 12 C 3.877461 4.663966 4.302221 2.985164 2.566199 13 C 4.302244 4.664173 3.877768 2.566572 2.984937 14 C 3.594791 3.550319 2.638003 1.750467 2.655928 15 C 3.371678 3.306351 2.880436 2.540343 2.916783 16 H 3.198084 3.615337 4.013832 3.843308 3.291395 17 H 2.896861 4.063003 4.406731 3.581170 2.333447 18 H 4.085253 5.019665 4.677837 3.253572 2.666501 19 H 4.677156 5.019207 4.084949 2.666156 3.252689 20 H 4.407528 4.064035 2.897955 2.334354 3.581636 21 H 4.014623 3.616311 3.198923 3.292065 3.843706 22 H 5.301110 5.597403 4.781667 3.594685 4.052791 23 H 4.780932 5.596699 5.300707 4.052821 3.594096 6 7 8 9 10 6 H 0.000000 7 H 2.519958 0.000000 8 O 2.919899 4.436929 0.000000 9 O 4.437064 2.919804 4.429204 0.000000 10 C 3.925372 3.466273 4.252067 3.480706 0.000000 11 C 3.455853 2.313603 4.697189 3.237287 1.478819 12 C 3.395695 2.773259 5.303509 4.623538 2.515368 13 C 2.773300 3.395499 4.623999 5.303442 2.894796 14 C 2.314332 3.456535 3.238252 4.698027 2.389425 15 C 3.466448 3.925709 3.481076 4.252625 1.346934 16 H 4.903486 4.188312 4.829745 3.449326 1.096701 17 H 4.342905 2.583115 5.559795 3.080281 2.184734 18 H 3.392785 2.402431 5.738721 4.779547 3.443204 19 H 2.401821 3.391803 4.779536 5.737942 3.862778 20 H 2.583577 4.343304 3.081484 5.560570 3.359799 21 H 4.188645 4.903941 3.450091 4.830603 2.163024 22 H 3.780333 4.481131 5.387573 6.261021 3.420940 23 H 4.481319 3.780355 6.260683 5.386619 2.932955 11 12 13 14 15 11 C 0.000000 12 C 1.517062 0.000000 13 C 2.507166 1.523437 0.000000 14 C 2.615452 2.507141 1.516974 0.000000 15 C 2.389522 2.894643 2.515509 1.478709 0.000000 16 H 2.237422 3.433353 3.964930 3.428560 2.163030 17 H 1.111393 2.203145 3.496090 3.726414 3.359801 18 H 2.144505 1.123114 2.174848 3.248911 3.863044 19 H 3.248330 2.174849 1.123125 2.144393 3.443124 20 H 3.726349 3.496132 2.203223 1.111339 2.184806 21 H 3.428659 3.964756 3.433543 2.237341 1.096707 22 H 3.285293 2.180553 1.119931 2.186590 2.933733 23 H 2.186627 1.119926 2.180551 3.284658 3.419968 16 17 18 19 20 16 H 0.000000 17 H 2.484993 0.000000 18 H 4.317502 2.518782 0.000000 19 H 4.951301 4.165931 2.276804 0.000000 20 H 4.319490 4.836939 4.166464 2.518853 0.000000 21 H 2.580620 4.319471 4.951562 4.317568 2.485161 22 H 4.394812 4.200048 2.911895 1.802512 2.554355 23 H 3.657400 2.554182 1.802529 2.912447 4.199630 21 22 23 21 H 0.000000 22 H 3.658254 0.000000 23 H 4.393695 2.297808 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): 1.2862885 0.8855058 0.6642178 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 471.7990032796 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) = -0.122140612959 A.U. after 12 cycles Convg = 0.5996D-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=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.10D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=5.43D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.06D-06 Max=4.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.98D-07 Max=6.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.52D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.65D-08 Max=9.41D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.11 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 -0.008214901 -0.000059225 0.005815459 2 8 -0.003758226 0.000002822 -0.011404208 3 6 -0.008225531 0.000059423 0.005820364 4 6 -0.036612889 0.010386569 0.037898571 5 6 -0.036547582 -0.010366236 0.037860624 6 1 0.000818538 -0.002122751 0.000602335 7 1 0.000817195 0.002121209 0.000603854 8 8 0.001079020 -0.002762487 -0.003203971 9 8 0.001085332 0.002761000 -0.003202325 10 6 0.000660717 0.001433031 -0.001249986 11 6 0.042303495 0.014993090 -0.035372793 12 6 0.004245990 0.000099322 -0.000508309 13 6 0.004234736 -0.000095362 -0.000503989 14 6 0.042393678 -0.015002360 -0.035422864 15 6 0.000662571 -0.001442467 -0.001248869 16 1 -0.003981449 -0.000870150 0.000569999 17 1 0.001289539 0.000907431 -0.001054996 18 1 -0.001723061 -0.000024709 0.000037290 19 1 -0.001726482 0.000023602 0.000035765 20 1 0.001294291 -0.000907909 -0.001057232 21 1 -0.003982638 0.000865355 0.000570684 22 1 0.001942489 0.000524335 0.002208678 23 1 0.001945170 -0.000523533 0.002205919 ------------------------------------------------------------------- Cartesian Forces: Max 0.042393678 RMS 0.013625272 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 2.84723 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364047 -1.139885 -0.244779 2 8 0 2.062820 0.000162 0.182589 3 6 0 1.363876 1.140075 -0.244987 4 6 0 0.044668 0.766159 -0.888953 5 6 0 0.044653 -0.766251 -0.888709 6 1 0 -0.108807 1.251424 -1.875457 7 1 0 -0.108484 -1.251582 -1.875292 8 8 0 1.870571 2.214002 0.040996 9 8 0 1.870840 -2.213743 0.041281 10 6 0 -0.918863 -0.672837 1.440964 11 6 0 -1.221124 -1.302619 0.131800 12 6 0 -2.480260 -0.762130 -0.527600 13 6 0 -2.480618 0.761230 -0.528003 14 6 0 -1.222291 1.302693 0.131954 15 6 0 -0.919478 0.673180 1.441002 16 1 0 -0.599090 -1.293683 2.286001 17 1 0 -1.195329 -2.414816 0.153283 18 1 0 -2.499945 -1.139347 -1.585133 19 1 0 -2.499662 1.137869 -1.585765 20 1 0 -1.196797 2.414852 0.152963 21 1 0 -0.600234 1.294255 2.286079 22 1 0 -3.401972 1.150509 -0.025223 23 1 0 -3.401007 -1.151576 -0.023847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403792 0.000000 3 C 2.279960 1.403833 0.000000 4 C 2.405977 2.409957 1.514865 0.000000 5 C 1.514941 2.409993 2.405994 1.532411 0.000000 6 H 3.247579 3.243019 2.199915 1.110057 2.251275 7 H 2.199863 3.242884 3.247424 2.251133 1.110110 8 O 3.403938 2.226679 1.221411 2.508979 3.616661 9 O 1.221410 2.226701 3.403977 3.616636 2.508998 10 C 2.876029 3.305582 3.367488 2.903036 2.522789 11 C 2.617518 3.533285 3.576443 2.631351 1.712109 12 C 3.873161 4.661012 4.298329 2.973467 2.550608 13 C 4.298359 4.661222 3.873468 2.550956 2.973264 14 C 3.577325 3.534276 2.618547 1.713273 2.632001 15 C 3.368018 3.306155 2.876501 2.523275 2.903286 16 H 3.206619 3.630997 4.022724 3.838972 3.281976 17 H 2.886919 4.055676 4.398340 3.569657 2.311075 18 H 4.089864 5.024157 4.681973 3.254332 2.664430 19 H 4.681308 5.023713 4.089574 2.664081 3.253475 20 H 4.399121 4.056687 2.887987 2.311928 3.570111 21 H 4.023515 3.631969 3.207459 3.282623 3.839380 22 H 5.292356 5.588419 4.770923 3.573944 4.037177 23 H 4.770186 5.587711 5.291944 4.037176 3.573378 6 7 8 9 10 6 H 0.000000 7 H 2.503006 0.000000 8 O 2.918438 4.427086 0.000000 9 O 4.427219 2.918344 4.427745 0.000000 10 C 3.918880 3.462545 4.251434 3.480797 0.000000 11 C 3.433580 2.295428 4.683316 3.224683 1.483879 12 C 3.390414 2.771490 5.301923 4.621999 2.514195 13 C 2.771536 3.390223 4.622461 5.301861 2.893519 14 C 2.296122 3.434228 3.225608 4.684122 2.389203 15 C 3.462724 3.919213 3.481167 4.251990 1.346017 16 H 4.902620 4.190325 4.841810 3.462056 1.096263 17 H 4.328699 2.578655 5.553225 3.074795 2.183815 18 H 3.393762 2.411613 5.743750 4.785741 3.445971 19 H 2.411017 3.392791 4.785744 5.742984 3.865057 20 H 2.579104 4.329085 3.075975 5.553986 3.357084 21 H 4.190670 4.903072 3.462832 4.842662 2.164530 22 H 3.778689 4.476590 5.379136 6.255010 3.411762 23 H 4.476768 3.778697 6.254666 5.378178 2.921626 11 12 13 14 15 11 C 0.000000 12 C 1.520645 0.000000 13 C 2.506220 1.523360 0.000000 14 C 2.605313 2.506191 1.520563 0.000000 15 C 2.389307 2.893364 2.514337 1.483775 0.000000 16 H 2.242228 3.426033 3.959978 3.430665 2.164537 17 H 1.112703 2.201368 3.493334 3.717668 3.357087 18 H 2.147068 1.122968 2.174877 3.247207 3.865311 19 H 3.246640 2.174876 1.122979 2.146952 3.445902 20 H 3.717611 3.493373 2.201449 1.112649 2.183889 21 H 3.430769 3.959799 3.426225 2.242160 1.096268 22 H 3.286121 2.181771 1.119473 2.190633 2.922402 23 H 2.190646 1.119469 2.181769 3.285501 3.410792 16 17 18 19 20 16 H 0.000000 17 H 2.482121 0.000000 18 H 4.315408 2.520107 0.000000 19 H 4.951282 4.164990 2.277216 0.000000 20 H 4.319760 4.829668 4.165514 2.520182 0.000000 21 H 2.587938 4.319741 4.951526 4.315491 2.482299 22 H 4.378581 4.196746 2.913831 1.802669 2.548158 23 H 3.634051 2.547973 1.802686 2.914373 4.196333 21 22 23 21 H 0.000000 22 H 3.634902 0.000000 23 H 4.377462 2.302086 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): 1.2898252 0.8886859 0.6656919 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 472.2380088037 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) = -0.130646743043 A.U. after 12 cycles Convg = 0.5689D-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=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.82D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=5.01D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.68D-07 Max=5.70D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.80D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.50D-08 Max=8.74D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=9.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008618078 -0.000057707 0.006311003 2 8 -0.003883856 0.000004079 -0.011905889 3 6 -0.008632968 0.000059838 0.006320132 4 6 -0.033909711 0.009122497 0.036065728 5 6 -0.033810623 -0.009083962 0.035996398 6 1 0.000581198 -0.002043634 0.000755277 7 1 0.000580567 0.002043031 0.000754888 8 8 0.000993258 -0.002846825 -0.003468124 9 8 0.000999272 0.002845703 -0.003465871 10 6 0.000281698 0.001105013 -0.001910949 11 6 0.039966844 0.014012545 -0.032951600 12 6 0.004859402 0.000113722 -0.000489696 13 6 0.004853198 -0.000109673 -0.000486198 14 6 0.040099982 -0.014043087 -0.033036916 15 6 0.000285873 -0.001115622 -0.001915274 16 1 -0.003984466 -0.000853005 0.000449734 17 1 0.001346584 0.000870338 -0.001100873 18 1 -0.001734694 -0.000069690 0.000084946 19 1 -0.001738919 0.000068499 0.000083351 20 1 0.001352091 -0.000872125 -0.001103693 21 1 -0.003985904 0.000848566 0.000449699 22 1 0.002049024 0.000500675 0.002283913 23 1 0.002050225 -0.000499173 0.002280011 ------------------------------------------------------------------- Cartesian Forces: Max 0.040099982 RMS 0.012849974 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 = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 3.10608 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360792 -1.139910 -0.242350 2 8 0 2.061727 0.000163 0.179207 3 6 0 1.360615 1.140101 -0.242554 4 6 0 0.032691 0.769286 -0.875986 5 6 0 0.032718 -0.769361 -0.875774 6 1 0 -0.106709 1.242727 -1.872153 7 1 0 -0.106387 -1.242883 -1.871994 8 8 0 1.870835 2.213202 0.039994 9 8 0 1.871106 -2.212944 0.040280 10 6 0 -0.918847 -0.672461 1.440139 11 6 0 -1.206833 -1.297655 0.120096 12 6 0 -2.478344 -0.762084 -0.527769 13 6 0 -2.478703 0.761185 -0.528171 14 6 0 -1.207942 1.297713 0.120212 15 6 0 -0.919460 0.672801 1.440174 16 1 0 -0.616618 -1.297525 2.287944 17 1 0 -1.189289 -2.411174 0.148360 18 1 0 -2.507605 -1.139779 -1.584704 19 1 0 -2.507342 1.138296 -1.585343 20 1 0 -1.190730 2.411198 0.148026 21 1 0 -0.617769 1.298079 2.288020 22 1 0 -3.392828 1.152665 -0.014945 23 1 0 -3.391862 -1.153724 -0.013590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403135 0.000000 3 C 2.280011 1.403175 0.000000 4 C 2.410473 2.412877 1.517275 0.000000 5 C 1.517337 2.412888 2.410461 1.538647 0.000000 6 H 3.238329 3.233289 2.195259 1.111722 2.249602 7 H 2.195212 3.233158 3.238176 2.249489 1.111768 8 O 3.403414 2.225615 1.221353 2.510516 3.621186 9 O 1.221352 2.225641 3.403455 3.621189 2.510529 10 C 2.871590 3.305480 3.363448 2.889376 2.505657 11 C 2.597873 3.517287 3.558926 2.607842 1.675511 12 C 3.868227 4.657584 4.293863 2.961696 2.535073 13 C 4.293899 4.657794 3.868528 2.535377 2.961526 14 C 3.559754 3.518217 2.598831 1.676548 2.608451 15 C 3.363979 3.306049 2.872052 2.506093 2.889652 16 H 3.215179 3.647507 4.031736 3.834549 3.272569 17 H 2.876052 4.047790 4.389348 3.557787 2.288602 18 H 4.094680 5.028881 4.686400 3.255751 2.663275 19 H 4.685756 5.028457 4.094408 2.662916 3.254927 20 H 4.390106 4.048771 2.877082 2.289374 3.558223 21 H 4.032525 3.648476 3.216016 3.273172 3.834975 22 H 5.282472 5.578363 4.758905 3.552823 4.021141 23 H 4.758176 5.577657 5.282054 4.021101 3.552301 6 7 8 9 10 6 H 0.000000 7 H 2.485610 0.000000 8 O 2.916986 4.416971 0.000000 9 O 4.417104 2.916896 4.426146 0.000000 10 C 3.911367 3.457701 4.250857 3.480881 0.000000 11 C 3.410699 2.276489 4.669537 3.212138 1.488729 12 C 3.383975 2.768445 5.300004 4.620107 2.512513 13 C 2.768488 3.383790 4.620568 5.299944 2.891839 14 C 2.277115 3.411295 3.213009 4.670293 2.389010 15 C 3.457874 3.911699 3.481248 4.251410 1.345262 16 H 4.900949 4.191468 4.854474 3.475451 1.095820 17 H 4.313403 2.572821 5.546256 3.068712 2.182877 18 H 3.394593 2.420540 5.749162 4.792219 3.448508 19 H 2.419960 3.393636 4.792242 5.748414 3.867260 20 H 2.573237 4.313768 3.069863 5.546994 3.354465 21 H 4.191812 4.901399 3.476237 4.855318 2.166236 22 H 3.775700 4.470792 5.369721 6.248150 3.401314 23 H 4.470958 3.775706 6.247803 5.368769 2.908735 11 12 13 14 15 11 C 0.000000 12 C 1.524240 0.000000 13 C 2.505339 1.523268 0.000000 14 C 2.595368 2.505307 1.524170 0.000000 15 C 2.389118 2.891680 2.512654 1.488636 0.000000 16 H 2.246757 3.417742 3.954257 3.432782 2.166244 17 H 1.114016 2.199616 3.490579 3.709040 3.354473 18 H 2.150180 1.122774 2.175031 3.246110 3.867498 19 H 3.245566 2.175028 1.122785 2.150063 3.448451 20 H 3.708993 3.490611 2.199695 1.113966 2.182948 21 H 3.432888 3.954071 3.417932 2.246708 1.095825 22 H 3.286469 2.183010 1.119054 2.193863 2.909500 23 H 2.193842 1.119052 2.183009 3.285871 3.400352 16 17 18 19 20 16 H 0.000000 17 H 2.479110 0.000000 18 H 4.312553 2.521490 0.000000 19 H 4.950799 4.164340 2.278075 0.000000 20 H 4.320126 4.822373 4.164847 2.521570 0.000000 21 H 2.595605 4.320108 4.951022 4.312651 2.479293 22 H 4.360513 4.193233 2.916001 1.802898 2.541594 23 H 3.608284 2.541404 1.802916 2.916528 4.192824 21 22 23 21 H 0.000000 22 H 3.609120 0.000000 23 H 4.359396 2.306390 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): 1.2934801 0.8919961 0.6672210 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 472.7021043424 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) = -0.138524344475 A.U. after 12 cycles Convg = 0.4908D-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=2.16D-01 Max=2.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.67D-06 Max=4.90D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.64D-07 Max=7.81D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.38D-08 Max=9.39D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.20 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 -0.008757251 -0.000071798 0.006658076 2 8 -0.003912447 0.000005782 -0.012193578 3 6 -0.008776982 0.000076618 0.006672825 4 6 -0.029566014 0.007464541 0.032700726 5 6 -0.029439376 -0.007409074 0.032603303 6 1 0.000385039 -0.001915055 0.000828968 7 1 0.000385230 0.001915852 0.000826435 8 8 0.000889532 -0.002849755 -0.003667985 9 8 0.000894854 0.002849581 -0.003665011 10 6 -0.000181188 0.000809438 -0.002405978 11 6 0.035869751 0.012261253 -0.029159546 12 6 0.005327210 0.000114947 -0.000412538 13 6 0.005328056 -0.000111292 -0.000410353 14 6 0.036041847 -0.012313668 -0.029277385 15 6 -0.000173482 -0.000821459 -0.002417395 16 1 -0.003914528 -0.000809566 0.000329252 17 1 0.001359945 0.000779879 -0.001106454 18 1 -0.001701711 -0.000115651 0.000139568 19 1 -0.001706846 0.000114422 0.000138013 20 1 0.001366428 -0.000783144 -0.001110081 21 1 -0.003916082 0.000805770 0.000328124 22 1 0.002099474 0.000451591 0.002303195 23 1 0.002098539 -0.000449213 0.002297820 ------------------------------------------------------------------- Cartesian Forces: Max 0.036041847 RMS 0.011531011 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 3.36492 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357091 -1.139949 -0.239471 2 8 0 2.060498 0.000165 0.175300 3 6 0 1.356905 1.140143 -0.239667 4 6 0 0.021240 0.772064 -0.862983 5 6 0 0.021325 -0.772112 -0.862817 6 1 0 -0.105181 1.233612 -1.868232 7 1 0 -0.104856 -1.233760 -1.868090 8 8 0 1.871103 2.212308 0.038801 9 8 0 1.871375 -2.212049 0.039087 10 6 0 -0.919054 -0.672154 1.439025 11 6 0 -1.192668 -1.292910 0.108666 12 6 0 -2.475998 -0.762034 -0.527910 13 6 0 -2.476354 0.761136 -0.528311 14 6 0 -1.193698 1.292942 0.108726 15 6 0 -0.919662 0.672488 1.439054 16 1 0 -0.636022 -1.301631 2.289613 17 1 0 -1.182471 -2.407632 0.142843 18 1 0 -2.516037 -1.140512 -1.583939 19 1 0 -2.515803 1.139023 -1.584586 20 1 0 -1.183876 2.407636 0.142488 21 1 0 -0.637180 1.302167 2.289680 22 1 0 -3.382366 1.154801 -0.003287 23 1 0 -3.381411 -1.155844 -0.001964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402383 0.000000 3 C 2.280093 1.402423 0.000000 4 C 2.414345 2.415043 1.519212 0.000000 5 C 1.519255 2.415021 2.414293 1.544176 0.000000 6 H 3.228761 3.222977 2.190584 1.113344 2.247175 7 H 2.190546 3.222852 3.228610 2.247102 1.113380 8 O 3.402832 2.224427 1.221262 2.511874 3.625100 9 O 1.221261 2.224457 3.402877 3.625143 2.511878 10 C 2.866534 3.305563 3.358931 2.875615 2.488530 11 C 2.577958 3.501367 3.541385 2.584916 1.639753 12 C 3.862459 4.653520 4.288648 2.949902 2.519699 13 C 4.288689 4.653727 3.862750 2.519940 2.949770 14 C 3.542135 3.502213 2.578817 1.640611 2.585464 15 C 3.359461 3.306123 2.866978 2.488893 2.875924 16 H 3.224113 3.665544 4.041197 3.830283 3.263482 17 H 2.864010 4.039231 4.379663 3.545570 2.266142 18 H 4.099844 5.033959 4.691283 3.258144 2.663446 19 H 4.690667 5.033560 4.099594 2.663073 3.257362 20 H 4.380385 4.040168 2.864987 2.266798 3.545976 21 H 4.041987 3.666508 3.224938 3.264018 3.830732 22 H 5.271064 5.566852 4.745184 3.531303 4.004610 23 H 4.744477 5.566161 5.270645 4.004525 3.530854 6 7 8 9 10 6 H 0.000000 7 H 2.467372 0.000000 8 O 2.915531 4.406362 0.000000 9 O 4.406498 2.915453 4.424356 0.000000 10 C 3.902857 3.451860 4.250379 3.481034 0.000000 11 C 3.387340 2.257077 4.655977 3.199690 1.493339 12 C 3.376365 2.764221 5.297655 4.617757 2.510177 13 C 2.764251 3.376184 4.618213 5.297595 2.889622 14 C 2.257599 3.387861 3.200488 4.656659 2.388876 15 C 3.452012 3.903190 3.481397 4.250923 1.344642 16 H 4.898666 4.192045 4.868223 3.490096 1.095376 17 H 4.296933 2.565751 5.538860 3.061861 2.182054 18 H 3.395515 2.429657 5.755144 4.799145 3.450801 19 H 2.429095 3.394575 4.799195 5.754418 3.869392 20 H 2.566108 4.297264 3.062973 5.539561 3.352051 21 H 4.192370 4.899118 3.490888 4.869059 2.168182 22 H 3.771495 4.463719 5.359014 6.240133 3.389090 23 H 4.463871 3.771513 6.239792 5.358079 2.893718 11 12 13 14 15 11 C 0.000000 12 C 1.527741 0.000000 13 C 2.504535 1.523170 0.000000 14 C 2.585852 2.504501 1.527691 0.000000 15 C 2.388986 2.889460 2.510314 1.493263 0.000000 16 H 2.250881 3.408096 3.947471 3.434979 2.168190 17 H 1.115292 2.197980 3.487932 3.700748 3.352069 18 H 2.153937 1.122518 2.175360 3.245827 3.869609 19 H 3.245317 2.175354 1.122529 2.153824 3.450757 20 H 3.700711 3.487953 2.198052 1.115249 2.182117 21 H 3.435087 3.947277 3.408277 2.250858 1.095380 22 H 3.286122 2.184259 1.118696 2.195882 2.894457 23 H 2.195819 1.118696 2.184258 3.285558 3.388146 16 17 18 19 20 16 H 0.000000 17 H 2.475978 0.000000 18 H 4.308692 2.523047 0.000000 19 H 4.949726 4.164198 2.279535 0.000000 20 H 4.320759 4.815268 4.164680 2.523131 0.000000 21 H 2.603799 4.320748 4.949921 4.308803 2.476161 22 H 4.339799 4.189489 2.918466 1.803244 2.534601 23 H 3.579069 2.534419 1.803262 2.918970 4.189083 21 22 23 21 H 0.000000 22 H 3.579869 0.000000 23 H 4.338693 2.310645 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): 1.2972562 0.8954650 0.6688173 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 473.1943709633 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) = -0.145419981768 A.U. after 12 cycles Convg = 0.4412D-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=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=3.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.07D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.98D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=6.90D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.45 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 -0.008519514 -0.000107048 0.006790773 2 8 -0.003765547 0.000007858 -0.012170513 3 6 -0.008543737 0.000115172 0.006812159 4 6 -0.023445138 0.005386407 0.027585466 5 6 -0.023309320 -0.005321035 0.027473276 6 1 0.000241647 -0.001719715 0.000808470 7 1 0.000242552 0.001722281 0.000804009 8 8 0.000775957 -0.002731202 -0.003769786 9 8 0.000780186 0.002732872 -0.003766147 10 6 -0.000765054 0.000533633 -0.002677950 11 6 0.029828609 0.009660661 -0.023869762 12 6 0.005576160 0.000093536 -0.000248743 13 6 0.005585650 -0.000090805 -0.000248269 14 6 0.030022507 -0.009730018 -0.024007076 15 6 -0.000752638 -0.000547353 -0.002697485 16 1 -0.003745815 -0.000726569 0.000214078 17 1 0.001313855 0.000626936 -0.001058475 18 1 -0.001609359 -0.000160348 0.000201097 19 1 -0.001615355 0.000159175 0.000199767 20 1 0.001321354 -0.000631495 -0.001062989 21 1 -0.003747230 0.000723719 0.000211512 22 1 0.002066938 0.000367174 0.002241813 23 1 0.002063295 -0.000363837 0.002234776 ------------------------------------------------------------------- Cartesian Forces: Max 0.030022507 RMS 0.009617361 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.62371 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352759 -1.140023 -0.235906 2 8 0 2.059090 0.000169 0.170547 3 6 0 1.352559 1.140222 -0.236089 4 6 0 0.010711 0.774324 -0.850035 5 6 0 0.010865 -0.774337 -0.849928 6 1 0 -0.103979 1.223813 -1.863832 7 1 0 -0.103647 -1.223938 -1.863720 8 8 0 1.871392 2.211282 0.037308 9 8 0 1.871665 -2.211021 0.037595 10 6 0 -0.919673 -0.671911 1.437567 11 6 0 -1.178789 -1.288618 0.097664 12 6 0 -2.473029 -0.761990 -0.527964 13 6 0 -2.473377 0.761094 -0.528365 14 6 0 -1.179715 1.288610 0.097650 15 6 0 -0.920273 0.672237 1.437583 16 1 0 -0.658601 -1.306101 2.291115 17 1 0 -1.174547 -2.404407 0.136521 18 1 0 -2.525676 -1.141705 -1.582627 19 1 0 -2.525481 1.140210 -1.583282 20 1 0 -1.175903 2.404381 0.136135 21 1 0 -0.659767 1.306624 2.291162 22 1 0 -3.370025 1.156789 0.010483 23 1 0 -3.369100 -1.157809 0.011757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401480 0.000000 3 C 2.280245 1.401521 0.000000 4 C 2.417224 2.415939 1.520319 0.000000 5 C 1.520338 2.415875 2.417122 1.548661 0.000000 6 H 3.218687 3.211677 2.185872 1.114889 2.243612 7 H 2.185850 3.211560 3.218536 2.243588 1.114912 8 O 3.402186 2.223062 1.221107 2.512839 3.628039 9 O 1.221108 2.223098 3.402236 3.628130 2.512834 10 C 2.860697 3.306064 3.353802 2.861876 2.471645 11 C 2.557750 3.485705 3.523972 2.562962 1.605519 12 C 3.855497 4.648538 4.282374 2.938188 2.504704 13 C 4.282417 4.648736 3.855769 2.504863 2.938097 14 C 3.524619 3.486438 2.558478 1.606148 2.563423 15 C 3.354330 3.306609 2.861111 2.471913 2.862220 16 H 3.234036 3.686326 4.051670 3.826614 3.255321 17 H 2.850377 4.029833 4.369154 3.533053 2.243973 18 H 4.105596 5.039601 4.696921 3.262072 2.665680 19 H 4.696342 5.039236 4.105378 2.665294 3.261342 20 H 4.369822 4.030707 2.851275 2.244475 3.533410 21 H 4.052458 3.687278 3.234833 3.255764 3.827087 22 H 5.257446 5.553259 4.729045 3.509436 3.987477 23 H 4.728383 5.552601 5.257037 3.987348 3.509091 6 7 8 9 10 6 H 0.000000 7 H 2.447751 0.000000 8 O 2.914021 4.394931 0.000000 9 O 4.395075 2.913966 4.422303 0.000000 10 C 3.893374 3.445160 4.250126 3.481429 0.000000 11 C 3.363777 2.237664 4.642902 3.187429 1.497601 12 C 3.367544 2.758914 5.294702 4.614750 2.506859 13 C 2.758918 3.367365 4.615198 5.294636 2.886588 14 C 2.238039 3.364193 3.188136 4.643485 2.388858 15 C 3.445274 3.893708 3.481784 4.250655 1.344149 16 H 4.896086 4.192539 4.883902 3.507061 1.094943 17 H 4.279195 2.557596 5.531019 3.053947 2.181565 18 H 3.396965 2.439672 5.762023 4.806783 3.452756 19 H 2.439133 3.396045 4.806870 5.761327 3.871425 20 H 2.557856 4.279469 3.055006 5.531665 3.350068 21 H 4.192819 4.896535 3.507852 4.884725 2.170432 22 H 3.766245 4.455303 5.346505 6.230425 3.374158 23 H 4.455443 3.766294 6.230103 5.345610 2.875540 11 12 13 14 15 11 C 0.000000 12 C 1.530949 0.000000 13 C 2.503835 1.523084 0.000000 14 C 2.577229 2.503800 1.530925 0.000000 15 C 2.388968 2.886423 2.506987 1.497547 0.000000 16 H 2.254357 3.396382 3.939058 3.437350 2.170440 17 H 1.116474 2.196617 3.485603 3.693226 3.350099 18 H 2.158487 1.122171 2.175970 3.246749 3.871612 19 H 3.246285 2.175962 1.122183 2.158389 3.452727 20 H 3.693200 3.485609 2.196678 1.116440 2.181613 21 H 3.437455 3.938852 3.396545 2.254365 1.094945 22 H 3.284682 2.185461 1.118441 2.196004 2.876229 23 H 2.195896 1.118443 2.185460 3.284167 3.373249 16 17 18 19 20 16 H 0.000000 17 H 2.472803 0.000000 18 H 4.303356 2.524962 0.000000 19 H 4.947791 4.164979 2.281915 0.000000 20 H 4.321946 4.808788 4.165424 2.525051 0.000000 21 H 2.612725 4.321947 4.947946 4.303475 2.472975 22 H 4.314966 4.185466 2.921302 1.803779 2.527141 23 H 3.544612 2.526982 1.803797 2.921768 4.185066 21 22 23 21 H 0.000000 22 H 3.545341 0.000000 23 H 4.313885 2.314598 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): 1.3011506 0.8991349 0.6704946 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 473.7185873443 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) = -0.150970498945 A.U. after 12 cycles Convg = 0.4833D-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=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=2.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.91D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.07D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.54D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.16D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.99D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=8.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=5.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.81 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 -0.007720208 -0.000168046 0.006585885 2 8 -0.003302131 0.000010020 -0.011659895 3 6 -0.007746755 0.000179581 0.006613860 4 6 -0.015697775 0.002990554 0.020652927 5 6 -0.015584347 -0.002929461 0.020550939 6 1 0.000165904 -0.001431802 0.000681480 7 1 0.000166993 0.001436116 0.000676073 8 8 0.000667351 -0.002419432 -0.003711830 9 8 0.000670157 0.002424279 -0.003707955 10 6 -0.001522500 0.000266603 -0.002637204 11 6 0.021896379 0.006248450 -0.017156294 12 6 0.005483753 0.000035281 0.000043927 13 6 0.005502214 -0.000033898 0.000042757 14 6 0.022079112 -0.006322377 -0.017287862 15 6 -0.001504590 -0.000282241 -0.002664386 16 1 -0.003433376 -0.000581442 0.000109647 17 1 0.001184173 0.000409028 -0.000936504 18 1 -0.001433134 -0.000198181 0.000268385 19 1 -0.001439623 0.000197221 0.000267566 20 1 0.001192313 -0.000414132 -0.000941645 21 1 -0.003434209 0.000579760 0.000105495 22 1 0.001908433 0.000234116 0.002056556 23 1 0.001901865 -0.000229999 0.002048079 ------------------------------------------------------------------- Cartesian Forces: Max 0.022079112 RMS 0.007144713 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 = 0.25866 NET REACTION COORDINATE UP TO THIS POINT = 3.88237 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347520 -1.140180 -0.231206 2 8 0 2.057518 0.000175 0.164303 3 6 0 1.347301 1.140389 -0.231366 4 6 0 0.001990 0.775730 -0.837500 5 6 0 0.002213 -0.775704 -0.837458 6 1 0 -0.102571 1.213068 -1.859228 7 1 0 -0.102233 -1.213149 -1.859160 8 8 0 1.871753 2.210097 0.035293 9 8 0 1.872028 -2.209832 0.035583 10 6 0 -0.921234 -0.671751 1.435667 11 6 0 -1.165609 -1.285319 0.087504 12 6 0 -2.469068 -0.761986 -0.527745 13 6 0 -2.469399 0.761089 -0.528147 14 6 0 -1.166412 1.285259 0.087401 15 6 0 -0.921818 0.672064 1.435661 16 1 0 -0.686834 -1.310951 2.292725 17 1 0 -1.164987 -2.402015 0.129104 18 1 0 -2.537240 -1.143704 -1.580282 19 1 0 -2.537102 1.142202 -1.580945 20 1 0 -1.166271 2.401946 0.128672 21 1 0 -0.688002 1.311465 2.292729 22 1 0 -3.354948 1.158194 0.027639 23 1 0 -3.354088 -1.159174 0.028831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400333 0.000000 3 C 2.280568 1.400375 0.000000 4 C 2.418420 2.414599 1.519946 0.000000 5 C 1.519946 2.414496 2.418268 1.551434 0.000000 6 H 3.207958 3.198714 2.181134 1.116300 2.238349 7 H 2.181133 3.198606 3.207803 2.238368 1.116308 8 O 3.401499 2.221465 1.220833 2.513004 3.629309 9 O 1.220837 2.221510 3.401556 3.629449 2.512993 10 C 2.853968 3.307690 3.347999 2.848655 2.455740 11 C 2.537412 3.470870 3.507200 2.542999 1.574507 12 C 3.846727 4.642176 4.274522 2.926883 2.490650 13 C 4.274561 4.642355 3.846966 2.490718 2.926820 14 C 3.507722 3.471466 2.537982 1.574873 2.543348 15 C 3.348518 3.308206 2.854331 2.455897 2.849024 16 H 3.246227 3.712236 4.064210 3.824529 3.249511 17 H 2.834562 4.019489 4.357769 3.520543 2.222945 18 H 4.112345 5.046170 4.703861 3.268584 2.671335 19 H 4.703334 5.045854 4.112171 2.670955 3.267913 20 H 4.358361 4.020271 2.835347 2.223263 3.520826 21 H 4.064992 3.713160 3.246965 3.249837 3.825016 22 H 5.240489 5.536648 4.709410 3.487660 3.969746 23 H 4.708832 5.536056 5.240109 3.969590 3.487443 6 7 8 9 10 6 H 0.000000 7 H 2.426217 0.000000 8 O 2.912256 4.382258 0.000000 9 O 4.382419 2.912239 4.419929 0.000000 10 C 3.883180 3.437988 4.250514 3.482562 0.000000 11 C 3.340921 2.219342 4.631007 3.175635 1.501243 12 C 3.357676 2.752839 5.290842 4.610717 2.501783 13 C 2.752805 3.357483 4.611149 5.290762 2.882085 14 C 2.219534 3.341201 3.176238 4.631465 2.389105 15 C 3.438044 3.883503 3.482903 4.251014 1.343816 16 H 4.893950 4.193981 4.903075 3.528520 1.094562 17 H 4.260401 2.548734 5.522877 3.044526 2.181819 18 H 3.399970 2.451909 5.770380 4.815526 3.454007 19 H 2.451409 3.399069 4.815665 5.769725 3.873165 20 H 2.548850 4.260583 3.045507 5.523443 3.349013 21 H 4.194182 4.894384 3.529293 4.903876 2.173039 22 H 3.760483 4.445609 5.331506 6.218114 3.354729 23 H 4.445746 3.760584 6.217833 5.330686 2.852288 11 12 13 14 15 11 C 0.000000 12 C 1.533432 0.000000 13 C 2.503335 1.523075 0.000000 14 C 2.570579 2.503303 1.533437 0.000000 15 C 2.389208 2.881917 2.501894 1.501213 0.000000 16 H 2.256741 3.381238 3.927876 3.440022 2.173045 17 H 1.117470 2.195854 3.484064 3.687510 3.349057 18 H 2.164010 1.121691 2.177115 3.249646 3.873308 19 H 3.249242 2.177106 1.121701 2.163940 3.453995 20 H 3.687495 3.484053 2.195897 1.117449 2.181849 21 H 3.440119 3.927654 3.381366 2.256776 1.094564 22 H 3.281394 2.186395 1.118386 2.193036 2.852888 23 H 2.192897 1.118390 2.186392 3.280947 3.353884 16 17 18 19 20 16 H 0.000000 17 H 2.469879 0.000000 18 H 4.295597 2.527534 0.000000 19 H 4.944367 4.167546 2.285906 0.000000 20 H 4.324186 4.803961 4.167939 2.527632 0.000000 21 H 2.622416 4.324202 4.944467 4.295716 2.470027 22 H 4.283237 4.181066 2.924516 1.804624 2.519411 23 H 3.501784 2.519300 1.804640 2.924923 4.180680 21 22 23 21 H 0.000000 22 H 3.502388 0.000000 23 H 4.282208 2.317369 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): 1.3050864 0.9030270 0.6722410 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 474.2717938388 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) = -0.154889855139 A.U. after 12 cycles Convg = 0.4878D-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=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.65D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.88D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=5.61D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.30 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 -0.006046124 -0.000251497 0.005792391 2 8 -0.002260959 0.000011415 -0.010319887 3 6 -0.006069476 0.000265366 0.005824209 4 6 -0.007246957 0.000698544 0.012317161 5 6 -0.007191573 -0.000660772 0.012256498 6 1 0.000171774 -0.001017393 0.000451929 7 1 0.000171892 0.001022363 0.000447571 8 8 0.000594659 -0.001788056 -0.003371639 9 8 0.000596085 0.001797814 -0.003368736 10 6 -0.002509718 0.000005089 -0.002138674 11 6 0.012780999 0.002400866 -0.009628455 12 6 0.004822769 -0.000073402 0.000512352 13 6 0.004847453 0.000073544 0.000510790 14 6 0.012909781 -0.002460285 -0.009721837 15 6 -0.002486665 -0.000022333 -0.002169859 16 1 -0.002899257 -0.000338504 0.000016437 17 1 0.000936266 0.000148229 -0.000711387 18 1 -0.001133095 -0.000213143 0.000335347 19 1 -0.001139116 0.000212633 0.000335466 20 1 0.000943884 -0.000152502 -0.000716274 21 1 -0.002898796 0.000337916 0.000011124 22 1 0.001557457 0.000043369 0.001672095 23 1 0.001548717 -0.000039263 0.001663376 ------------------------------------------------------------------- Cartesian Forces: Max 0.012909781 RMS 0.004379424 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 = 0.25811 NET REACTION COORDINATE UP TO THIS POINT = 4.14049 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341430 -1.140533 -0.224770 2 8 0 2.056325 0.000186 0.155436 3 6 0 1.341187 1.140760 -0.224890 4 6 0 -0.002925 0.775796 -0.826783 5 6 0 -0.002669 -0.775740 -0.826788 6 1 0 -0.099442 1.202007 -1.855219 7 1 0 -0.099120 -1.202027 -1.855194 8 8 0 1.872375 2.208928 0.032365 9 8 0 1.872650 -2.208650 0.032656 10 6 0 -0.925465 -0.671731 1.433353 11 6 0 -1.154336 -1.284326 0.079365 12 6 0 -2.463617 -0.762123 -0.526619 13 6 0 -2.463916 0.761226 -0.527021 14 6 0 -1.155015 1.284205 0.079171 15 6 0 -0.926017 0.672021 1.433308 16 1 0 -0.724823 -1.315436 2.295317 17 1 0 -1.153420 -2.401682 0.120749 18 1 0 -2.551319 -1.147110 -1.575808 19 1 0 -2.551259 1.145608 -1.576470 20 1 0 -1.154603 2.401562 0.120255 21 1 0 -0.725966 1.315946 2.295245 22 1 0 -3.336818 1.157595 0.049531 23 1 0 -3.336076 -1.158517 0.050595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398882 0.000000 3 C 2.281293 1.398921 0.000000 4 C 2.417028 2.409738 1.517271 0.000000 5 C 1.517267 2.409622 2.416858 1.551536 0.000000 6 H 3.197182 3.183464 2.176496 1.117431 2.231260 7 H 2.176522 3.183378 3.197034 2.231293 1.117427 8 O 3.401016 2.219803 1.220379 2.511724 3.627971 9 O 1.220384 2.219857 3.401078 3.628131 2.511712 10 C 2.847448 3.312947 3.342545 2.838068 2.443483 11 C 2.518337 3.458916 3.493028 2.528033 1.551164 12 C 3.835712 4.634241 4.264802 2.917241 2.479224 13 C 4.264821 4.634383 3.835901 2.479222 2.917167 14 C 3.493419 3.459368 2.518741 1.551304 2.528248 15 C 3.343036 3.313409 2.847727 2.443538 2.838418 16 H 3.263561 3.747630 4.080777 3.826473 3.249664 17 H 2.816763 4.009068 4.346426 3.509675 2.205842 18 H 4.120539 5.054095 4.712847 3.279164 2.682269 19 H 4.712384 5.053842 4.120428 2.681939 3.278554 20 H 4.346914 4.009726 2.817395 2.205982 3.509856 21 H 4.081530 3.748486 3.264183 3.249863 3.826930 22 H 5.219448 5.516956 4.686078 3.468219 3.952502 23 H 4.685639 5.516482 5.219133 3.952373 3.468129 6 7 8 9 10 6 H 0.000000 7 H 2.404035 0.000000 8 O 2.909454 4.368557 0.000000 9 O 4.368731 2.909493 4.417578 0.000000 10 C 3.874006 3.431997 4.253101 3.486191 0.000000 11 C 3.322239 2.205169 4.622338 3.165313 1.503642 12 C 3.348479 2.747631 5.285871 4.605263 2.493105 13 C 2.747569 3.348234 4.605667 5.285756 2.874590 14 C 2.205189 3.322354 3.165817 4.622657 2.390018 15 C 3.431986 3.874282 3.486505 4.253543 1.343752 16 H 4.894443 4.198941 4.928238 3.558698 1.094347 17 H 4.242864 2.540683 5.515521 3.033500 2.183489 18 H 3.407070 2.468674 5.780854 4.825509 3.453178 19 H 2.468257 3.406180 4.825716 5.780252 3.873624 20 H 2.540629 4.242912 3.034374 5.515976 3.349905 21 H 4.199032 4.894821 3.559412 4.928985 2.175665 22 H 3.756415 4.436044 5.314253 6.202456 3.328066 23 H 4.436215 3.756569 6.202256 5.313561 2.821352 11 12 13 14 15 11 C 0.000000 12 C 1.534317 0.000000 13 C 2.503395 1.523350 0.000000 14 C 2.568531 2.503374 1.534339 0.000000 15 C 2.390102 2.874422 2.493187 1.503628 0.000000 16 H 2.257409 3.360489 3.911849 3.443037 2.175666 17 H 1.118122 2.196328 3.484393 3.686122 3.349951 18 H 2.170250 1.121028 2.179298 3.255751 3.873709 19 H 3.255420 2.179290 1.121036 2.170220 3.453181 20 H 3.686115 3.484375 2.196353 1.118112 2.183500 21 H 3.443115 3.911613 3.360561 2.257448 1.094347 22 H 3.275225 2.186264 1.118696 2.185674 2.821805 23 H 2.185554 1.118699 2.186257 3.274864 3.327334 16 17 18 19 20 16 H 0.000000 17 H 2.468273 0.000000 18 H 4.283694 2.531083 0.000000 19 H 4.937949 4.173461 2.292718 0.000000 20 H 4.328011 4.803244 4.173789 2.531194 0.000000 21 H 2.631382 4.328037 4.937976 4.283793 2.468374 22 H 4.240514 4.176213 2.927525 1.805859 2.512871 23 H 3.447034 2.512841 1.805868 2.927844 4.175864 21 22 23 21 H 0.000000 22 H 3.447441 0.000000 23 H 4.239586 2.316112 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): 1.3085593 0.9068228 0.6738220 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 474.7952560439 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) = -0.157172090579 A.U. after 12 cycles Convg = 0.6294D-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=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.41D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=6.14D-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 -0.003159846 -0.000311648 0.003962201 2 8 -0.000317111 0.000009998 -0.007633268 3 6 -0.003170780 0.000324651 0.003989131 4 6 -0.000855641 -0.000468893 0.004530035 5 6 -0.000861353 0.000474148 0.004521923 6 1 0.000227637 -0.000482803 0.000188645 7 1 0.000225547 0.000485503 0.000187515 8 8 0.000611143 -0.000730079 -0.002545836 9 8 0.000612568 0.000745282 -0.002546307 10 6 -0.003612364 -0.000209361 -0.001041125 11 6 0.004877706 -0.000568614 -0.003235868 12 6 0.003244773 -0.000198012 0.001066139 13 6 0.003266735 0.000198263 0.001067118 14 6 0.004932533 0.000538673 -0.003276007 15 6 -0.003587123 0.000192706 -0.001067407 16 1 -0.002058252 0.000011716 -0.000085148 17 1 0.000556273 -0.000057367 -0.000374957 18 1 -0.000677562 -0.000162828 0.000369216 19 1 -0.000681416 0.000162938 0.000370692 20 1 0.000561363 0.000055182 -0.000378051 21 1 -0.002055666 -0.000011845 -0.000089809 22 1 0.000964480 -0.000149603 0.001013631 23 1 0.000956356 0.000151995 0.001007539 ------------------------------------------------------------------- Cartesian Forces: Max 0.007633268 RMS 0.002101902 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 = 0.25595 NET REACTION COORDINATE UP TO THIS POINT = 4.39644 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337447 -1.141130 -0.218150 2 8 0 2.058392 0.000200 0.143874 3 6 0 1.337194 1.141384 -0.218223 4 6 0 -0.002423 0.775029 -0.820529 5 6 0 -0.002197 -0.774980 -0.820525 6 1 0 -0.092817 1.194808 -1.852842 7 1 0 -0.092578 -1.194813 -1.852810 8 8 0 1.873839 2.208783 0.028539 9 8 0 1.874120 -2.208472 0.028823 10 6 0 -0.936370 -0.671866 1.431810 11 6 0 -1.146932 -1.286686 0.075122 12 6 0 -2.457789 -0.762528 -0.523428 13 6 0 -2.458043 0.761631 -0.523822 14 6 0 -1.147517 1.286515 0.074861 15 6 0 -0.936856 0.672118 1.431713 16 1 0 -0.772296 -1.316862 2.300423 17 1 0 -1.142170 -2.404302 0.114271 18 1 0 -2.564842 -1.151233 -1.568628 19 1 0 -2.564854 1.149751 -1.569269 20 1 0 -1.143245 2.404140 0.113716 21 1 0 -0.773329 1.317361 2.300243 22 1 0 -3.320603 1.153644 0.071962 23 1 0 -3.320004 -1.154511 0.072876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397662 0.000000 3 C 2.282514 1.397691 0.000000 4 C 2.414493 2.403620 1.513791 0.000000 5 C 1.513792 2.403539 2.414371 1.550010 0.000000 6 H 3.189747 3.168859 2.172503 1.118059 2.225749 7 H 2.172548 3.168829 3.189661 2.225760 1.118052 8 O 3.401543 2.219279 1.219926 2.509367 3.625364 9 O 1.219931 2.219330 3.401596 3.625478 2.509353 10 C 2.848302 3.328521 3.343587 2.835276 2.440558 11 C 2.505860 3.454694 3.486037 2.522452 1.540924 12 C 3.826271 4.628492 4.256751 2.912245 2.473531 13 C 4.256722 4.628583 3.826412 2.473517 2.912111 14 C 3.486311 3.455028 2.506142 1.540968 2.522546 15 C 3.344005 3.328891 2.848474 2.440563 2.835535 16 H 3.290153 3.794489 4.103230 3.835238 3.259909 17 H 2.802607 4.003263 4.339319 3.504429 2.197288 18 H 4.129376 5.062880 4.722877 3.291827 2.695992 19 H 4.722458 5.062680 4.129331 2.695753 3.291264 20 H 4.339689 4.003787 2.803090 2.197337 3.504512 21 H 4.103883 3.795192 3.290585 3.260006 3.835587 22 H 5.200729 5.501744 4.666844 3.456907 3.940551 23 H 4.666554 5.501413 5.200516 3.940513 3.456885 6 7 8 9 10 6 H 0.000000 7 H 2.389621 0.000000 8 O 2.904389 4.357836 0.000000 9 O 4.357961 2.904470 4.417255 0.000000 10 C 3.871045 3.431353 4.261992 3.496911 0.000000 11 C 3.314516 2.199324 4.620122 3.158891 1.504308 12 C 3.345384 2.747426 5.281700 4.600127 2.479091 13 C 2.747404 3.345042 4.600494 5.281531 2.862673 14 C 2.199282 3.314484 3.159321 4.620319 2.391892 15 C 3.431313 3.871217 3.497176 4.262333 1.343984 16 H 4.900999 4.210255 4.959199 3.599812 1.094271 17 H 4.233707 2.536516 5.512188 3.023848 2.186230 18 H 3.419882 2.488925 5.791591 4.834665 3.447367 19 H 2.488656 3.418995 4.834928 5.791032 3.869977 20 H 2.536382 4.233625 3.024601 5.512520 3.352906 21 H 4.210253 4.901253 3.600385 4.959822 2.176644 22 H 3.758346 4.431720 5.300700 6.187958 3.296397 23 H 4.431978 3.758480 6.187869 5.300160 2.785921 11 12 13 14 15 11 C 0.000000 12 C 1.533411 0.000000 13 C 2.504665 1.524159 0.000000 14 C 2.573201 2.504664 1.533429 0.000000 15 C 2.391941 2.862520 2.479140 1.504296 0.000000 16 H 2.256817 3.335012 3.890788 3.445502 2.176644 17 H 1.118312 2.198394 3.487380 3.691032 3.352934 18 H 2.175024 1.120265 2.182218 3.263814 3.870011 19 H 3.263548 2.182213 1.120270 2.175021 3.447376 20 H 3.691029 3.487372 2.198405 1.118307 2.186232 21 H 3.445548 3.890560 3.335032 2.256832 1.094269 22 H 3.268037 2.184182 1.119215 2.177146 2.786222 23 H 2.177089 1.119216 2.184177 3.267769 3.295816 16 17 18 19 20 16 H 0.000000 17 H 2.469533 0.000000 18 H 4.267342 2.535020 0.000000 19 H 4.926658 4.182060 2.300984 0.000000 20 H 4.331875 4.808442 4.182331 2.535134 0.000000 21 H 2.634222 4.331892 4.926625 4.267408 2.469580 22 H 4.190859 4.172091 2.928339 1.806879 2.511249 23 H 3.388088 2.511305 1.806880 2.928569 4.171804 21 22 23 21 H 0.000000 22 H 3.388309 0.000000 23 H 4.190091 2.308156 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): 1.3100862 0.9086966 0.6741927 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 475.0481341254 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) = -0.158293244834 A.U. after 12 cycles Convg = 0.5437D-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=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.22D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.96D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=5.99D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 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 -0.000155277 -0.000192900 0.001330958 2 8 0.001709931 0.000005356 -0.004268932 3 6 -0.000153944 0.000200798 0.001341092 4 6 0.000650715 -0.000187794 0.001072340 5 6 0.000637261 0.000180807 0.001081504 6 1 0.000164612 -0.000094418 0.000061980 7 1 0.000162259 0.000093660 0.000062761 8 8 0.000711177 0.000172880 -0.001390401 9 8 0.000715866 -0.000158583 -0.001395232 10 6 -0.003904185 -0.000241748 0.000175436 11 6 0.001328747 -0.000847955 -0.000473974 12 6 0.001141470 -0.000177237 0.001016799 13 6 0.001151786 0.000178938 0.001020622 14 6 0.001348850 0.000837818 -0.000487814 15 6 -0.003882362 0.000230116 0.000161578 16 1 -0.001140954 0.000220675 -0.000172063 17 1 0.000207479 -0.000061616 -0.000089743 18 1 -0.000239525 -0.000042194 0.000260891 19 1 -0.000240754 0.000042638 0.000262840 20 1 0.000209746 0.000060828 -0.000090808 21 1 -0.001136891 -0.000220408 -0.000173444 22 1 0.000359097 -0.000129979 0.000347870 23 1 0.000354894 0.000130318 0.000345739 ------------------------------------------------------------------- Cartesian Forces: Max 0.004268932 RMS 0.001059535 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 = 0.25235 NET REACTION COORDINATE UP TO THIS POINT = 4.64878 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339562 -1.141493 -0.216049 2 8 0 2.066300 0.000214 0.132030 3 6 0 1.339318 1.141769 -0.216107 4 6 0 0.000196 0.774631 -0.816164 5 6 0 0.000382 -0.774614 -0.816123 6 1 0 -0.087461 1.192509 -1.849899 7 1 0 -0.087301 -1.192577 -1.849814 8 8 0 1.876838 2.209865 0.024888 9 8 0 1.877143 -2.209514 0.025153 10 6 0 -0.953739 -0.671963 1.433254 11 6 0 -1.143612 -1.288883 0.074596 12 6 0 -2.455065 -0.762938 -0.520184 13 6 0 -2.455284 0.762050 -0.520557 14 6 0 -1.144122 1.288682 0.074293 15 6 0 -0.954135 0.672179 1.433116 16 1 0 -0.817638 -1.316024 2.307050 17 1 0 -1.135581 -2.406508 0.112388 18 1 0 -2.572056 -1.153134 -1.563142 19 1 0 -2.572107 1.151694 -1.563742 20 1 0 -1.136561 2.406317 0.111797 21 1 0 -0.818474 1.316498 2.306786 22 1 0 -3.313092 1.150905 0.084457 23 1 0 -3.312595 -1.151743 0.085258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397427 0.000000 3 C 2.283262 1.397445 0.000000 4 C 2.413623 2.401579 1.512649 0.000000 5 C 1.512644 2.401535 2.413564 1.549245 0.000000 6 H 3.186445 3.160427 2.169688 1.118442 2.223956 7 H 2.169732 3.160451 3.186441 2.223959 1.118436 8 O 3.402692 2.220345 1.219768 2.507798 3.624293 9 O 1.219771 2.220383 3.402729 3.624344 2.507771 10 C 2.863544 3.356433 3.356803 2.839455 2.445522 11 C 2.504466 3.459567 3.486763 2.521873 1.538368 12 C 3.825572 4.631472 4.256491 2.912049 2.473245 13 C 4.256414 4.631521 3.825687 2.473241 2.911871 14 C 3.486938 3.459811 2.504674 1.538384 2.521888 15 C 3.357111 3.356693 2.863630 2.445507 2.839611 16 H 3.324154 3.844515 4.130318 3.846317 3.273605 17 H 2.799011 4.005588 4.338583 3.503119 2.194453 18 H 4.137095 5.071308 4.730743 3.300111 2.705320 19 H 4.730343 5.071131 4.137084 2.705142 3.299591 20 H 4.338851 4.006003 2.799389 2.194476 3.503141 21 H 4.130803 3.845009 3.324393 3.273631 3.846536 22 H 5.195439 5.501292 4.662118 3.454067 3.936722 23 H 4.661915 5.501064 5.195316 3.936758 3.454060 6 7 8 9 10 6 H 0.000000 7 H 2.385086 0.000000 8 O 2.899708 4.353040 0.000000 9 O 4.353074 2.899777 4.419379 0.000000 10 C 3.873730 3.435155 4.277919 3.515779 0.000000 11 C 3.313072 2.197368 4.622426 3.158317 1.504191 12 C 3.346261 2.749330 5.282049 4.599784 2.465396 13 C 2.749369 3.345869 4.600104 5.281848 2.851037 14 C 2.197339 3.312960 3.158673 4.622535 2.393146 15 C 3.435120 3.873803 3.515962 4.278160 1.344142 16 H 4.909798 4.222340 4.990025 3.642420 1.094010 17 H 4.231081 2.534316 5.513004 3.020418 2.187783 18 H 3.428919 2.501549 5.798643 4.840867 3.439311 19 H 2.501403 3.428076 4.841134 5.798115 3.863525 20 H 2.534204 4.230946 3.021046 5.513240 3.354919 21 H 4.222296 4.909928 3.642783 4.990487 2.176082 22 H 3.761404 4.431596 5.297199 6.183403 3.272407 23 H 4.431912 3.761475 6.183386 5.296780 2.758892 11 12 13 14 15 11 C 0.000000 12 C 1.533067 0.000000 13 C 2.506196 1.524988 0.000000 14 C 2.577565 2.506216 1.533080 0.000000 15 C 2.393166 2.850918 2.465434 1.504184 0.000000 16 H 2.256290 3.313657 3.872420 3.446198 2.176084 17 H 1.118292 2.200570 3.490272 3.695396 3.354930 18 H 2.177399 1.119688 2.183701 3.268433 3.863547 19 H 3.268206 2.183696 1.119690 2.177399 3.439321 20 H 3.695394 3.490277 2.200572 1.118290 2.187783 21 H 3.446215 3.872241 3.313673 2.256290 1.094007 22 H 3.264859 2.182795 1.119412 2.173365 2.759119 23 H 2.173341 1.119414 2.182796 3.264670 3.271964 16 17 18 19 20 16 H 0.000000 17 H 2.471190 0.000000 18 H 4.252399 2.538072 0.000000 19 H 4.914349 4.187341 2.304829 0.000000 20 H 4.333205 4.812825 4.187572 2.538169 0.000000 21 H 2.632522 4.333210 4.914313 4.252456 2.471206 22 H 4.153667 4.171034 2.927851 1.807102 2.512786 23 H 3.344870 2.512879 1.807103 2.928028 4.170806 21 22 23 21 H 0.000000 22 H 3.345039 0.000000 23 H 4.153076 2.302648 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): 1.3098346 0.9068149 0.6726656 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 474.9068243324 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) = -0.158887968789 A.U. after 12 cycles Convg = 0.3687D-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=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.19D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.99D-05 Max=3.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.82D-06 Max=5.47D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.31D-07 Max=4.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.09D-08 Max=5.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.65 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 0.000748465 -0.000016906 0.000008961 2 8 0.002102484 0.000002499 -0.002660273 3 6 0.000749720 0.000019479 0.000007626 4 6 0.000416101 -0.000059807 0.000854363 5 6 0.000411289 0.000054197 0.000861063 6 1 0.000044397 -0.000022945 0.000058881 7 1 0.000043734 0.000021851 0.000059557 8 8 0.000839273 0.000220733 -0.000773117 9 8 0.000847227 -0.000213410 -0.000778011 10 6 -0.002992187 -0.000134265 0.000632654 11 6 0.000253993 -0.000178941 0.000239211 12 6 0.000161935 -0.000065376 0.000272575 13 6 0.000166259 0.000068153 0.000276448 14 6 0.000264506 0.000175119 0.000234208 15 6 -0.002977771 0.000128336 0.000626851 16 1 -0.000610377 0.000133871 -0.000104927 17 1 0.000053559 -0.000007432 0.000004825 18 1 -0.000052828 -0.000005334 0.000067218 19 1 -0.000053208 0.000005939 0.000068254 20 1 0.000054772 0.000007115 0.000004493 21 1 -0.000607194 -0.000133020 -0.000104222 22 1 0.000068697 -0.000025511 0.000072196 23 1 0.000067153 0.000025654 0.000071168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992187 RMS 0.000734090 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 = 0.25347 NET REACTION COORDINATE UP TO THIS POINT = 4.90225 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344351 -1.141597 -0.216808 2 8 0 2.076801 0.000223 0.119427 3 6 0 1.344109 1.141881 -0.216885 4 6 0 0.002135 0.774359 -0.809786 5 6 0 0.002303 -0.774377 -0.809708 6 1 0 -0.085983 1.190886 -1.844492 7 1 0 -0.085843 -1.191029 -1.844357 8 8 0 1.881564 2.210612 0.021324 9 8 0 1.881915 -2.210236 0.021569 10 6 0 -0.971667 -0.671982 1.437359 11 6 0 -1.143570 -1.289399 0.076770 12 6 0 -2.454511 -0.763158 -0.520241 13 6 0 -2.454707 0.762292 -0.520587 14 6 0 -1.144024 1.289182 0.076447 15 6 0 -0.971986 0.672176 1.437200 16 1 0 -0.854674 -1.315697 2.313910 17 1 0 -1.133888 -2.407001 0.113983 18 1 0 -2.572604 -1.153777 -1.562620 19 1 0 -2.572681 1.152398 -1.563174 20 1 0 -1.134785 2.406796 0.113374 21 1 0 -0.855331 1.316151 2.313603 22 1 0 -3.312022 1.150276 0.085809 23 1 0 -3.311591 -1.151092 0.086521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397602 0.000000 3 C 2.283478 1.397614 0.000000 4 C 2.413308 2.401450 1.512448 0.000000 5 C 1.512440 2.401424 2.413282 1.548736 0.000000 6 H 3.183659 3.154724 2.167180 1.118872 2.222798 7 H 2.167212 3.154767 3.183693 2.222798 1.118868 8 O 3.403324 2.221162 1.219749 2.507154 3.623865 9 O 1.219750 2.221190 3.403349 3.623884 2.507121 10 C 2.884570 3.388504 3.374825 2.844266 2.451206 11 C 2.509539 3.469255 3.490831 2.521452 1.537568 12 C 3.829704 4.639473 4.260366 2.912543 2.473833 13 C 4.260272 4.639497 3.829795 2.473834 2.912360 14 C 3.490945 3.469434 2.509691 1.537573 2.521430 15 C 3.375046 3.388680 2.884600 2.451183 2.844354 16 H 3.357165 3.891137 4.156833 3.854858 3.283965 17 H 2.802202 4.012889 4.341027 3.502136 2.193079 18 H 4.141726 5.077201 4.735155 3.303597 2.709422 19 H 4.734791 5.077040 4.141720 2.709277 3.303137 20 H 4.341224 4.013217 2.802498 2.193094 3.502129 21 H 4.157175 3.891461 3.357272 3.283952 3.854985 22 H 5.198660 5.510278 4.665967 3.453554 3.935859 23 H 4.665821 5.510116 5.198589 3.935925 3.453553 6 7 8 9 10 6 H 0.000000 7 H 2.381916 0.000000 8 O 2.896955 4.350014 0.000000 9 O 4.349993 2.896987 4.420849 0.000000 10 C 3.876243 3.438568 4.295979 3.537459 0.000000 11 C 3.310823 2.195266 4.626509 3.162997 1.503980 12 C 3.343928 2.747170 5.285655 4.603497 2.457506 13 C 2.747230 3.343554 4.603754 5.285466 2.844310 14 C 2.195249 3.310692 3.163267 4.626580 2.393314 15 C 3.438541 3.876261 3.537547 4.296168 1.344158 16 H 4.915907 4.230582 5.017749 3.680210 1.093800 17 H 4.228300 2.532209 5.515786 3.023628 2.188134 18 H 3.429313 2.502948 5.802380 4.844431 3.434385 19 H 2.502856 3.428568 4.844662 5.801909 3.859378 20 H 2.532126 4.228160 3.024123 5.515967 3.355357 21 H 4.230524 4.915963 3.680380 5.018101 2.175778 22 H 3.759659 4.428937 5.301114 6.186611 3.259536 23 H 4.429246 3.759699 6.186612 5.300803 2.744003 11 12 13 14 15 11 C 0.000000 12 C 1.533596 0.000000 13 C 2.507061 1.525451 0.000000 14 C 2.578581 2.507092 1.533608 0.000000 15 C 2.393321 2.844229 2.457542 1.503975 0.000000 16 H 2.255869 3.301089 3.861673 3.446063 2.175780 17 H 1.118264 2.201932 3.491657 3.696388 3.355361 18 H 2.179021 1.119413 2.184275 3.270387 3.859405 19 H 3.270190 2.184269 1.119414 2.179020 3.434397 20 H 3.696386 3.491669 2.201930 1.118262 2.188133 21 H 3.446069 3.861551 3.301120 2.255867 1.093798 22 H 3.264089 2.182625 1.119480 2.172463 2.744195 23 H 2.172450 1.119481 2.182629 3.263952 3.259201 16 17 18 19 20 16 H 0.000000 17 H 2.471555 0.000000 18 H 4.243229 2.539976 0.000000 19 H 4.906609 4.189547 2.306175 0.000000 20 H 4.333333 4.813798 4.189745 2.540054 0.000000 21 H 2.631848 4.333334 4.906595 4.243289 2.471559 22 H 4.133281 4.171245 2.927921 1.807145 2.513954 23 H 3.320361 2.514051 1.807146 2.928062 4.171064 21 22 23 21 H 0.000000 22 H 3.320529 0.000000 23 H 4.132843 2.301369 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): 1.3093956 0.9028389 0.6703485 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 474.6090187842 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) = -0.159296488279 A.U. after 11 cycles Convg = 0.9353D-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=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.18D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.75D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.28D-07 Max=4.83D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.07D-08 Max=5.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.68 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 0.000618675 0.000011666 -0.000111468 2 8 0.001665371 0.000001135 -0.002182784 3 6 0.000618213 -0.000011577 -0.000114232 4 6 0.000173756 -0.000029375 0.000916707 5 6 0.000172488 0.000025031 0.000920743 6 1 0.000003281 -0.000016878 0.000066513 7 1 0.000003251 0.000016099 0.000066942 8 8 0.000881440 0.000055698 -0.000606554 9 8 0.000889776 -0.000052607 -0.000609082 10 6 -0.002090930 -0.000062942 0.000636899 11 6 -0.000131185 -0.000005309 0.000442985 12 6 0.000040063 -0.000018294 -0.000209710 13 6 0.000041990 0.000021773 -0.000206361 14 6 -0.000125315 0.000003998 0.000441380 15 6 -0.002083243 0.000060239 0.000634742 16 1 -0.000352458 0.000058875 -0.000027623 17 1 -0.000001137 0.000002653 0.000032496 18 1 0.000023545 -0.000004399 -0.000016884 19 1 0.000023272 0.000005093 -0.000016351 20 1 -0.000000316 -0.000002772 0.000032399 21 1 -0.000350750 -0.000058314 -0.000026922 22 1 -0.000009601 -0.000002201 -0.000031501 23 1 -0.000010186 0.000002408 -0.000032334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182784 RMS 0.000573643 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 = 0.25692 NET REACTION COORDINATE UP TO THIS POINT = 5.15918 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348925 -1.141725 -0.217709 2 8 0 2.087206 0.000229 0.105747 3 6 0 1.348678 1.142006 -0.217807 4 6 0 0.002974 0.774237 -0.801574 5 6 0 0.003136 -0.774290 -0.801468 6 1 0 -0.086495 1.189155 -1.837309 7 1 0 -0.086349 -1.189369 -1.837135 8 8 0 1.887520 2.210713 0.017387 9 8 0 1.887925 -2.210323 0.017621 10 6 0 -0.988204 -0.671972 1.442684 11 6 0 -1.145408 -1.289490 0.080638 12 6 0 -2.454073 -0.763271 -0.523116 13 6 0 -2.454257 0.762438 -0.523434 14 6 0 -1.145821 1.289266 0.080308 15 6 0 -0.988471 0.672153 1.442517 16 1 0 -0.884632 -1.315590 2.320879 17 1 0 -1.135144 -2.407064 0.117822 18 1 0 -2.567966 -1.154055 -1.565800 19 1 0 -2.568071 1.152751 -1.566303 20 1 0 -1.135965 2.406852 0.117205 21 1 0 -0.885170 1.316030 2.320553 22 1 0 -3.313959 1.150203 0.079745 23 1 0 -3.313574 -1.150998 0.080374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397762 0.000000 3 C 2.283730 1.397771 0.000000 4 C 2.413170 2.401321 1.512269 0.000000 5 C 1.512260 2.401305 2.413158 1.548527 0.000000 6 H 3.180650 3.148648 2.164423 1.119334 2.221737 7 H 2.164445 3.148693 3.180696 2.221736 1.119331 8 O 3.403556 2.221244 1.219755 2.507125 3.623765 9 O 1.219756 2.221265 3.403575 3.623772 2.507096 10 C 2.905124 3.420146 3.392457 2.847920 2.455493 11 C 2.516455 3.480488 3.495956 2.521120 1.537107 12 C 3.833966 4.647754 4.264294 2.911795 2.472949 13 C 4.264211 4.647765 3.834031 2.472951 2.911635 14 C 3.496039 3.480622 2.516562 1.537108 2.521091 15 C 3.392628 3.420267 2.905117 2.455469 2.847973 16 H 3.385770 3.933193 4.179997 3.860691 3.290925 17 H 2.807893 4.022281 4.344872 3.501610 2.192425 18 H 4.142407 5.079081 4.735935 3.303344 2.709057 19 H 4.735630 5.078943 4.142400 2.708940 3.302964 20 H 4.345025 4.022536 2.808116 2.192434 3.501597 21 H 4.180253 3.933410 3.385799 3.290899 3.860770 22 H 5.204219 5.522290 4.672128 3.452552 3.934886 23 H 4.672027 5.522173 5.204168 3.934952 3.452553 6 7 8 9 10 6 H 0.000000 7 H 2.378523 0.000000 8 O 2.894859 4.346949 0.000000 9 O 4.346901 2.894862 4.421036 0.000000 10 C 3.877528 3.440676 4.314063 3.559417 0.000000 11 C 3.308096 2.193054 4.631855 3.170650 1.503732 12 C 3.338337 2.741226 5.290194 4.608612 2.453870 13 C 2.741287 3.338016 4.608798 5.290047 2.841208 14 C 2.193045 3.307975 3.170833 4.631919 2.393192 15 C 3.440655 3.877525 3.559423 4.314238 1.344125 16 H 4.919481 4.235831 5.042392 3.713841 1.093708 17 H 4.225516 2.530733 5.520004 3.031121 2.188012 18 H 3.423748 2.496657 5.803405 4.845399 3.432059 19 H 2.496596 3.423130 4.845581 5.803016 3.857409 20 H 2.530671 4.225392 3.031484 5.520157 3.355278 21 H 4.235775 4.919502 3.713872 5.042689 2.175643 22 H 3.754082 4.423289 5.308856 6.193270 3.253776 23 H 4.423558 3.754104 6.193258 5.308644 2.737280 11 12 13 14 15 11 C 0.000000 12 C 1.534284 0.000000 13 C 2.507667 1.525709 0.000000 14 C 2.578756 2.507699 1.534294 0.000000 15 C 2.393195 2.841152 2.453904 1.503729 0.000000 16 H 2.255518 3.294922 3.856428 3.445817 2.175644 17 H 1.118239 2.202823 3.492421 3.696536 3.355280 18 H 2.180085 1.119318 2.184583 3.271389 3.857436 19 H 3.271227 2.184577 1.119319 2.180082 3.432071 20 H 3.696535 3.492435 2.202819 1.118238 2.188010 21 H 3.445820 3.856346 3.294960 2.255516 1.093707 22 H 3.264155 2.182711 1.119496 2.172593 2.737439 23 H 2.172584 1.119498 2.182715 3.264053 3.253524 16 17 18 19 20 16 H 0.000000 17 H 2.471342 0.000000 18 H 4.238629 2.541179 0.000000 19 H 4.902740 4.190685 2.306807 0.000000 20 H 4.333120 4.813916 4.190847 2.541239 0.000000 21 H 2.631620 4.333121 4.902740 4.238687 2.471343 22 H 4.123645 4.171669 2.928127 1.807160 2.514802 23 H 3.308582 2.514888 1.807160 2.928238 4.171527 21 22 23 21 H 0.000000 22 H 3.308736 0.000000 23 H 4.123320 2.301201 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): 1.3090228 0.8984320 0.6679798 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 474.2956126150 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) = -0.159610947423 A.U. after 12 cycles Convg = 0.2582D-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=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.15D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.90D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.42D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.24D-07 Max=4.90D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.05D-08 Max=5.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.74 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 0.000438803 0.000013806 -0.000062114 2 8 0.001171981 0.000000445 -0.001776747 3 6 0.000437760 -0.000014604 -0.000064065 4 6 0.000059483 -0.000012277 0.000835720 5 6 0.000059318 0.000008986 0.000838020 6 1 -0.000006669 -0.000013738 0.000062149 7 1 -0.000006586 0.000013196 0.000062371 8 8 0.000780408 -0.000023648 -0.000524167 9 8 0.000787116 0.000025231 -0.000524985 10 6 -0.001494755 -0.000031718 0.000535338 11 6 -0.000227569 0.000008586 0.000446163 12 6 0.000062646 -0.000010660 -0.000349384 13 6 0.000063385 0.000013892 -0.000346709 14 6 -0.000224107 -0.000008983 0.000445758 15 6 -0.001490981 0.000030448 0.000534648 16 1 -0.000223457 0.000028640 0.000004311 17 1 -0.000016808 0.000002297 0.000037325 18 1 0.000051446 -0.000000098 -0.000028492 19 1 0.000051176 0.000000741 -0.000028203 20 1 -0.000016222 -0.000002336 0.000037309 21 1 -0.000222664 -0.000028409 0.000004680 22 1 -0.000016762 -0.000000700 -0.000069104 23 1 -0.000016941 0.000000903 -0.000069821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776747 RMS 0.000450813 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 = 0.25825 NET REACTION COORDINATE UP TO THIS POINT = 5.41743 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353042 -1.141896 -0.218395 2 8 0 2.096869 0.000232 0.091928 3 6 0 1.352785 1.142168 -0.218512 4 6 0 0.003208 0.774212 -0.792495 5 6 0 0.003371 -0.774299 -0.792370 6 1 0 -0.087829 1.187364 -1.829308 7 1 0 -0.087670 -1.187638 -1.829106 8 8 0 1.894019 2.210488 0.012981 9 8 0 1.894477 -2.210089 0.013213 10 6 0 -1.003748 -0.671953 1.448477 11 6 0 -1.148015 -1.289560 0.085332 12 6 0 -2.453302 -0.763345 -0.527369 13 6 0 -2.453481 0.762547 -0.527658 14 6 0 -1.148397 1.289334 0.084999 15 6 0 -1.003982 0.672124 1.448307 16 1 0 -0.910805 -1.315489 2.327887 17 1 0 -1.137665 -2.407098 0.122782 18 1 0 -2.560418 -1.154144 -1.570741 19 1 0 -2.560557 1.152920 -1.571194 20 1 0 -1.138416 2.406885 0.122162 21 1 0 -0.911270 1.315915 2.327555 22 1 0 -3.316996 1.150293 0.070012 23 1 0 -3.316646 -1.151071 0.070562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397868 0.000000 3 C 2.284064 1.397874 0.000000 4 C 2.413112 2.400972 1.512021 0.000000 5 C 1.512014 2.400962 2.413106 1.548511 0.000000 6 H 3.177515 3.142186 2.161499 1.119805 2.220739 7 H 2.161512 3.142231 3.177565 2.220738 1.119803 8 O 3.403626 2.220949 1.219767 2.507359 3.623823 9 O 1.219767 2.220963 3.403638 3.623826 2.507337 10 C 2.924683 3.450491 3.409273 2.850844 2.458894 11 C 2.523756 3.491830 3.501374 2.520922 1.536731 12 C 3.837580 4.655173 4.267630 2.910122 2.470948 13 C 4.267571 4.655179 3.837622 2.470950 2.909997 14 C 3.501446 3.491931 2.523824 1.536730 2.520898 15 C 3.409418 3.450577 2.924650 2.458871 2.850883 16 H 3.411553 3.971994 4.200960 3.865108 3.296150 17 H 2.814385 4.032171 4.349266 3.501436 2.192144 18 H 4.140551 5.078127 4.734420 3.300970 2.706133 19 H 4.734184 5.078019 4.140545 2.706046 3.300676 20 H 4.349389 4.032364 2.814543 2.192151 3.501425 21 H 4.201167 3.972146 3.411538 3.296122 3.865163 22 H 5.210237 5.534714 4.678693 3.450958 3.933522 23 H 4.678629 5.534628 5.210192 3.933575 3.450959 6 7 8 9 10 6 H 0.000000 7 H 2.375002 0.000000 8 O 2.892842 4.343690 0.000000 9 O 4.343628 2.892828 4.420577 0.000000 10 C 3.878124 3.442046 4.331994 3.581278 0.000000 11 C 3.305297 2.190842 4.637838 3.179517 1.503468 12 C 3.331031 2.733268 5.294795 4.613944 2.452249 13 C 2.733326 3.330773 4.614063 5.294699 2.839828 14 C 2.190838 3.305197 3.179623 4.637908 2.393040 15 C 3.442030 3.878115 3.581219 4.332172 1.344077 16 H 4.921771 4.239633 5.065406 3.745347 1.093682 17 H 4.222910 2.529711 5.524968 3.040510 2.187723 18 H 3.415145 2.486434 5.802666 4.844587 3.430949 19 H 2.486401 3.414659 4.844720 5.802370 3.856453 20 H 2.529664 4.222808 3.040748 5.525102 3.355069 21 H 4.239586 4.921780 3.745284 5.065678 2.175534 22 H 3.746506 4.416007 5.318077 6.201197 3.251440 23 H 4.416225 3.746513 6.201164 5.317952 2.734539 11 12 13 14 15 11 C 0.000000 12 C 1.534952 0.000000 13 C 2.508214 1.525891 0.000000 14 C 2.578893 2.508238 1.534958 0.000000 15 C 2.393042 2.839788 2.452276 1.503467 0.000000 16 H 2.255216 3.291907 3.853858 3.445591 2.175534 17 H 1.118214 2.203525 3.493006 3.696641 3.355071 18 H 2.180779 1.119296 2.184757 3.271982 3.856475 19 H 3.271859 2.184752 1.119296 2.180776 3.430959 20 H 3.696640 3.493017 2.203522 1.118213 2.187722 21 H 3.445593 3.853800 3.291940 2.255214 1.093681 22 H 3.264597 2.182851 1.119471 2.173104 2.734662 23 H 2.173099 1.119472 2.182855 3.264520 3.251252 16 17 18 19 20 16 H 0.000000 17 H 2.470944 0.000000 18 H 4.236338 2.542074 0.000000 19 H 4.900772 4.191409 2.307064 0.000000 20 H 4.332793 4.813983 4.191532 2.542119 0.000000 21 H 2.631404 4.332794 4.900775 4.236385 2.470945 22 H 4.119204 4.172206 2.928295 1.807143 2.515543 23 H 3.303124 2.515610 1.807143 2.928380 4.172098 21 22 23 21 H 0.000000 22 H 3.303249 0.000000 23 H 4.118965 2.301364 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): 1.3086453 0.8940737 0.6657082 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 473.9940096561 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) = -0.159852493318 A.U. after 12 cycles Convg = 0.3247D-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=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.62D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-07 Max=5.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.02D-08 Max=5.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.79 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 0.000317551 0.000012481 -0.000030165 2 8 0.000774843 0.000000172 -0.001313435 3 6 0.000316616 -0.000013299 -0.000031442 4 6 0.000027815 -0.000006835 0.000666298 5 6 0.000027932 0.000004631 0.000667582 6 1 -0.000006718 -0.000010356 0.000050051 7 1 -0.000006634 0.000010006 0.000050160 8 8 0.000607370 -0.000042326 -0.000441638 9 8 0.000611841 0.000043301 -0.000441600 10 6 -0.001074276 -0.000020544 0.000408235 11 6 -0.000208748 0.000009832 0.000367001 12 6 0.000070667 -0.000011690 -0.000316119 13 6 0.000070897 0.000014034 -0.000314143 14 6 -0.000206653 -0.000009959 0.000367060 15 6 -0.001072358 0.000019808 0.000408075 16 1 -0.000152072 0.000017823 0.000007950 17 1 -0.000017128 0.000002162 0.000031760 18 1 0.000050784 0.000003100 -0.000017298 19 1 0.000050547 -0.000002588 -0.000017174 20 1 -0.000016736 -0.000002173 0.000031786 21 1 -0.000151692 -0.000017741 0.000008151 22 1 -0.000006930 -0.000002438 -0.000070255 23 1 -0.000006918 0.000002601 -0.000070841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313435 RMS 0.000336877 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 5.67618 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356958 -1.142078 -0.218929 2 8 0 2.105854 0.000235 0.078639 3 6 0 1.356691 1.142342 -0.219062 4 6 0 0.003260 0.774219 -0.783050 5 6 0 0.003425 -0.774336 -0.782909 6 1 0 -0.089393 1.185553 -1.820958 7 1 0 -0.089218 -1.185878 -1.820735 8 8 0 1.900794 2.210174 0.007977 9 8 0 1.901297 -2.209767 0.008213 10 6 0 -1.018979 -0.671932 1.454435 11 6 0 -1.150853 -1.289636 0.090366 12 6 0 -2.452264 -0.763407 -0.532109 13 6 0 -2.452441 0.762643 -0.532369 14 6 0 -1.151210 1.289409 0.090035 15 6 0 -1.019189 0.672094 1.454265 16 1 0 -0.935744 -1.315384 2.334878 17 1 0 -1.140583 -2.407137 0.128192 18 1 0 -2.551631 -1.154163 -1.576260 19 1 0 -2.551806 1.153016 -1.576664 20 1 0 -1.141274 2.406922 0.127575 21 1 0 -0.936158 1.315795 2.334545 22 1 0 -3.320273 1.150433 0.058895 23 1 0 -3.319950 -1.151201 0.059368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397952 0.000000 3 C 2.284421 1.397956 0.000000 4 C 2.413074 2.400512 1.511745 0.000000 5 C 1.511740 2.400506 2.413070 1.548556 0.000000 6 H 3.174318 3.135691 2.158494 1.120283 2.219758 7 H 2.158501 3.135734 3.174369 2.219758 1.120282 8 O 3.403651 2.220557 1.219778 2.507653 3.623922 9 O 1.219778 2.220566 3.403658 3.623923 2.507639 10 C 2.943851 3.479828 3.425784 2.853536 2.462012 11 C 2.531117 3.502863 3.506857 2.520780 1.536393 12 C 3.840787 4.661824 4.270599 2.908069 2.468487 13 C 4.270565 4.661829 3.840810 2.468491 2.907981 14 C 3.506922 3.502937 2.531154 1.536392 2.520766 15 C 3.425912 3.479890 2.943801 2.461993 2.853567 16 H 3.436342 4.009088 4.221172 3.869063 3.300813 17 H 2.821095 4.041936 4.353822 3.501395 2.192008 18 H 4.137579 5.075775 4.731903 3.297774 2.702219 19 H 4.731737 5.075700 4.137578 2.702161 3.297566 20 H 4.353921 4.042076 2.821196 2.192011 3.501388 21 H 4.221345 4.009195 3.436300 3.300789 3.869106 22 H 5.216252 5.546728 4.685223 3.449098 3.931964 23 H 4.685189 5.546667 5.216209 3.932001 3.449098 6 7 8 9 10 6 H 0.000000 7 H 2.371431 0.000000 8 O 2.890622 4.340219 0.000000 9 O 4.340152 2.890597 4.419941 0.000000 10 C 3.878477 3.443157 4.350155 3.603402 0.000000 11 C 3.302487 2.188639 4.644137 3.188889 1.503208 12 C 3.323061 2.724523 5.299338 4.619242 2.451332 13 C 2.724576 3.322867 4.619305 5.299291 2.839050 14 C 2.188638 3.302411 3.188929 4.644215 2.392892 15 C 3.443145 3.878470 3.603296 4.350336 1.344026 16 H 4.923614 4.242935 5.088219 3.776518 1.093682 17 H 4.220380 2.528865 5.530279 3.050637 2.187382 18 H 3.405403 2.474723 5.801091 4.842873 3.430259 19 H 2.474716 3.405046 4.842966 5.800886 3.855847 20 H 2.528829 4.220302 3.050769 5.530398 3.354826 21 H 4.242898 4.923619 3.776391 5.088473 2.175434 22 H 3.738136 4.408069 5.327774 6.209533 3.250307 23 H 4.408235 3.738130 6.209480 5.327719 2.733198 11 12 13 14 15 11 C 0.000000 12 C 1.535598 0.000000 13 C 2.508741 1.526050 0.000000 14 C 2.579046 2.508756 1.535601 0.000000 15 C 2.392894 2.839022 2.451351 1.503207 0.000000 16 H 2.254944 3.290004 3.852230 3.445388 2.175434 17 H 1.118188 2.204167 3.493539 3.696758 3.354827 18 H 2.181324 1.119293 2.184878 3.272425 3.855862 19 H 3.272340 2.184875 1.119293 2.181320 3.430266 20 H 3.696758 3.493546 2.204164 1.118187 2.187382 21 H 3.445389 3.852189 3.290028 2.254943 1.093681 22 H 3.265166 2.183005 1.119422 2.173733 2.733285 23 H 2.173730 1.119423 2.183007 3.265111 3.250175 16 17 18 19 20 16 H 0.000000 17 H 2.470495 0.000000 18 H 4.234866 2.542863 0.000000 19 H 4.899471 4.191989 2.307179 0.000000 20 H 4.332435 4.814059 4.192075 2.542894 0.000000 21 H 2.631179 4.332436 4.899474 4.234899 2.470496 22 H 4.116593 4.172787 2.928431 1.807097 2.516250 23 H 3.299900 2.516297 1.807097 2.928491 4.172711 21 22 23 21 H 0.000000 22 H 3.299989 0.000000 23 H 4.116425 2.301634 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): 1.3082423 0.8897916 0.6634966 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 473.7011403340 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) = -0.160025311955 A.U. after 12 cycles Convg = 0.2968D-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=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=2.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.54D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.15D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.00D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.85 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 0.000221592 0.000009177 -0.000009563 2 8 0.000447853 0.000000075 -0.000842048 3 6 0.000220970 -0.000009686 -0.000010381 4 6 0.000024323 -0.000005437 0.000464587 5 6 0.000024450 0.000004239 0.000465251 6 1 -0.000003654 -0.000006888 0.000035200 7 1 -0.000003589 0.000006692 0.000035240 8 8 0.000415695 -0.000040875 -0.000343269 9 8 0.000418026 0.000041527 -0.000342785 10 6 -0.000717979 -0.000017864 0.000270974 11 6 -0.000153231 0.000011852 0.000259481 12 6 0.000059061 -0.000012237 -0.000220262 13 6 0.000059109 0.000013586 -0.000218961 14 6 -0.000152017 -0.000011939 0.000259743 15 6 -0.000716992 0.000017285 0.000271014 16 1 -0.000100296 0.000014600 -0.000001098 17 1 -0.000012588 0.000002308 0.000022364 18 1 0.000037768 0.000004375 -0.000003517 19 1 0.000037598 -0.000004024 -0.000003513 20 1 -0.000012361 -0.000002313 0.000022415 21 1 -0.000100104 -0.000014571 -0.000000953 22 1 0.000003129 -0.000003711 -0.000054743 23 1 0.000003238 0.000003829 -0.000055175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842048 RMS 0.000225982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 5.93502 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360807 -1.142259 -0.219290 2 8 0 2.114142 0.000237 0.066502 3 6 0 1.360533 1.142518 -0.219440 4 6 0 0.003315 0.774233 -0.773402 5 6 0 0.003484 -0.774372 -0.773251 6 1 0 -0.090909 1.183739 -1.812413 7 1 0 -0.090716 -1.184102 -1.812176 8 8 0 1.907895 2.209857 0.002083 9 8 0 1.908430 -2.209444 0.002335 10 6 0 -1.034244 -0.671914 1.460418 11 6 0 -1.153750 -1.289716 0.095528 12 6 0 -2.451074 -0.763468 -0.536952 13 6 0 -2.451252 0.762734 -0.537183 14 6 0 -1.154087 1.289487 0.095204 15 6 0 -1.034435 0.672061 1.460251 16 1 0 -0.960566 -1.315285 2.341782 17 1 0 -1.143601 -2.407176 0.133751 18 1 0 -2.542425 -1.154169 -1.581854 19 1 0 -2.542636 1.153094 -1.582209 20 1 0 -1.144241 2.406960 0.133146 21 1 0 -0.960941 1.315672 2.341455 22 1 0 -3.323498 1.150581 0.047401 23 1 0 -3.323196 -1.151343 0.047800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398031 0.000000 3 C 2.284778 1.398033 0.000000 4 C 2.413041 2.400021 1.511472 0.000000 5 C 1.511469 2.400017 2.413039 1.548605 0.000000 6 H 3.171087 3.129417 2.155446 1.120767 2.218776 7 H 2.155447 3.129455 3.171134 2.218777 1.120767 8 O 3.403674 2.220160 1.219791 2.507951 3.624024 9 O 1.219792 2.220164 3.403678 3.624025 2.507944 10 C 2.962923 3.508152 3.442244 2.856190 2.465086 11 C 2.538474 3.513395 3.512348 2.520660 1.536081 12 C 3.843804 4.667827 4.273400 2.905936 2.465930 13 C 4.273388 4.667832 3.843813 2.465934 2.905881 14 C 3.512404 3.513447 2.538486 1.536080 2.520654 15 C 3.442354 3.508194 2.962864 2.465070 2.856216 16 H 3.460896 4.044914 4.241245 3.872922 3.305360 17 H 2.827846 4.051303 4.358413 3.501387 2.191918 18 H 4.134240 5.072805 4.729062 3.294408 2.698099 19 H 4.728960 5.072761 4.134244 2.698068 3.294277 20 H 4.358489 4.051397 2.827901 2.191919 3.501385 21 H 4.241386 4.044987 3.460839 3.305341 3.872956 22 H 5.222160 5.558020 4.691632 3.447179 3.930359 23 H 4.691621 5.557980 5.222120 3.930382 3.447177 6 7 8 9 10 6 H 0.000000 7 H 2.367841 0.000000 8 O 2.887998 4.336466 0.000000 9 O 4.336399 2.887968 4.419301 0.000000 10 C 3.878757 3.444191 4.368928 3.626201 0.000000 11 C 3.299674 2.186442 4.650743 3.198676 1.502959 12 C 3.314936 2.715589 5.303945 4.624603 2.450566 13 C 2.715636 3.314801 4.624623 5.303936 2.838403 14 C 2.186444 3.299621 3.198669 4.650822 2.392752 15 C 3.444182 3.878753 3.626069 4.369101 1.343975 16 H 4.925319 4.246082 5.111642 3.808368 1.093690 17 H 4.217866 2.528064 5.535880 3.061251 2.187039 18 H 3.395424 2.462686 5.799214 4.840802 3.429664 19 H 2.462701 3.395185 4.840863 5.799088 3.855318 20 H 2.528038 4.217809 3.061300 5.535981 3.354581 21 H 4.246055 4.925323 3.808207 5.111870 2.175339 22 H 3.729563 4.399960 5.337751 6.218108 3.249429 23 H 4.400078 3.729546 6.218044 5.337748 2.732150 11 12 13 14 15 11 C 0.000000 12 C 1.536235 0.000000 13 C 2.509259 1.526202 0.000000 14 C 2.579203 2.509267 1.536236 0.000000 15 C 2.392754 2.838385 2.450578 1.502958 0.000000 16 H 2.254691 3.288347 3.850811 3.445199 2.175339 17 H 1.118160 2.204791 3.494056 3.696879 3.354582 18 H 2.181834 1.119291 2.184987 3.272837 3.855328 19 H 3.272786 2.184985 1.119291 2.181831 3.429668 20 H 3.696879 3.494060 2.204789 1.118160 2.187039 21 H 3.445201 3.850785 3.288361 2.254691 1.093690 22 H 3.265758 2.183157 1.119365 2.174379 2.732203 23 H 2.174379 1.119365 2.183159 3.265721 3.249346 16 17 18 19 20 16 H 0.000000 17 H 2.470047 0.000000 18 H 4.233575 2.543626 0.000000 19 H 4.898321 4.192534 2.307264 0.000000 20 H 4.332080 4.814136 4.192586 2.543645 0.000000 21 H 2.630958 4.332081 4.898322 4.233595 2.470048 22 H 4.114381 4.173374 2.928553 1.807037 2.516942 23 H 3.297158 2.516970 1.807037 2.928590 4.173326 21 22 23 21 H 0.000000 22 H 3.297213 0.000000 23 H 4.114276 2.301925 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): 1.3078316 0.8855441 0.6612985 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 473.4125906995 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) = -0.160130708425 A.U. after 12 cycles Convg = 0.3092D-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=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.09D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.09D-07 Max=5.81D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.91 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 0.000133024 0.000000347 0.000005784 2 8 0.000167991 0.000000031 -0.000398840 3 6 0.000132725 -0.000000499 0.000005306 4 6 0.000024566 -0.000004213 0.000253969 5 6 0.000024624 0.000003817 0.000254198 6 1 -0.000000286 -0.000003452 0.000019545 7 1 -0.000000247 0.000003377 0.000019539 8 8 0.000216457 -0.000039498 -0.000220747 9 8 0.000217134 0.000039900 -0.000220018 10 6 -0.000377491 -0.000017945 0.000132834 11 6 -0.000090177 0.000014276 0.000145378 12 6 0.000037287 -0.000011494 -0.000110643 13 6 0.000037293 0.000012029 -0.000109956 14 6 -0.000089593 -0.000014378 0.000145735 15 6 -0.000377062 0.000017413 0.000132960 16 1 -0.000053183 0.000013850 -0.000014089 17 1 -0.000007053 0.000002472 0.000012028 18 1 0.000021046 0.000004692 0.000008628 19 1 0.000020953 -0.000004491 0.000008549 20 1 -0.000006957 -0.000002479 0.000012094 21 1 -0.000053096 -0.000013841 -0.000013964 22 1 0.000010943 -0.000004334 -0.000034007 23 1 0.000011099 0.000004420 -0.000034282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398840 RMS 0.000118295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 6.19381 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364553 -1.142434 -0.219267 2 8 0 2.121126 0.000243 0.057401 3 6 0 1.364278 1.142697 -0.219444 4 6 0 0.003427 0.774248 -0.763609 5 6 0 0.003600 -0.774396 -0.763456 6 1 0 -0.092225 1.181954 -1.803719 7 1 0 -0.091998 -1.182330 -1.803481 8 8 0 1.915703 2.209576 -0.005771 9 8 0 1.916244 -2.209149 -0.005463 10 6 0 -1.049574 -0.671913 1.466340 11 6 0 -1.156680 -1.289797 0.100717 12 6 0 -2.449821 -0.763526 -0.541752 13 6 0 -2.449999 0.762822 -0.541944 14 6 0 -1.156998 1.289560 0.100423 15 6 0 -1.049746 0.672015 1.466188 16 1 0 -0.985436 -1.315211 2.348514 17 1 0 -1.146673 -2.407217 0.139311 18 1 0 -2.533155 -1.154169 -1.587343 19 1 0 -2.533399 1.153182 -1.587634 20 1 0 -1.147269 2.406992 0.138760 21 1 0 -0.985774 1.315531 2.348215 22 1 0 -3.326611 1.150721 0.035926 23 1 0 -3.326329 -1.151486 0.036237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398092 0.000000 3 C 2.285131 1.398092 0.000000 4 C 2.413016 2.399540 1.511221 0.000000 5 C 1.511220 2.399539 2.413015 1.548645 0.000000 6 H 3.167881 3.123961 2.152411 1.121250 2.217800 7 H 2.152409 3.123985 3.167912 2.217800 1.121250 8 O 3.403721 2.219761 1.219818 2.508243 3.624129 9 O 1.219818 2.219762 3.403722 3.624129 2.508241 10 C 2.981722 3.534154 3.458519 2.858823 2.468131 11 C 2.545726 3.522797 3.517778 2.520554 1.535801 12 C 3.846689 4.672889 4.276087 2.903859 2.463442 13 C 4.276088 4.672893 3.846690 2.463445 2.903835 14 C 3.517814 3.522824 2.545725 1.535800 2.520553 15 C 3.458587 3.534175 2.981679 2.468121 2.858838 16 H 3.485082 4.078032 4.261088 3.876726 3.309838 17 H 2.834521 4.059691 4.362966 3.501388 2.191854 18 H 4.130847 5.069535 4.726175 3.291136 2.694094 19 H 4.726130 5.069518 4.130852 2.694085 3.291078 20 H 4.363010 4.059737 2.834541 2.191854 3.501389 21 H 4.261172 4.078068 3.485038 3.309827 3.876745 22 H 5.227878 5.567936 4.697843 3.445307 3.928791 23 H 4.697843 5.567917 5.227853 3.928801 3.445306 6 7 8 9 10 6 H 0.000000 7 H 2.364284 0.000000 8 O 2.884510 4.332165 0.000000 9 O 4.332119 2.884487 4.418724 0.000000 10 C 3.878998 3.445171 4.388958 3.650393 0.000000 11 C 3.296892 2.184277 4.657949 3.209259 1.502724 12 C 3.306919 2.706784 5.308899 4.630330 2.449800 13 C 2.706814 3.306850 4.630327 5.308907 2.837756 14 C 2.184279 3.296864 3.209236 4.658003 2.392623 15 C 3.445166 3.878996 3.650294 4.389073 1.343928 16 H 4.926936 4.249112 5.136476 3.841885 1.093699 17 H 4.215374 2.527277 5.542019 3.072727 2.186714 18 H 3.385621 2.450868 5.797283 4.838644 3.429076 19 H 2.450887 3.385505 4.838674 5.797228 3.854798 20 H 2.527263 4.215344 3.072729 5.542081 3.354351 21 H 4.249097 4.926938 3.841762 5.136621 2.175248 22 H 3.721092 4.391955 5.348343 6.227196 3.248535 23 H 4.392016 3.721076 6.227150 5.348360 2.731080 11 12 13 14 15 11 C 0.000000 12 C 1.536861 0.000000 13 C 2.509767 1.526349 0.000000 14 C 2.579357 2.509770 1.536860 0.000000 15 C 2.392625 2.837748 2.449805 1.502724 0.000000 16 H 2.254454 3.286703 3.849404 3.445022 2.175248 17 H 1.118132 2.205394 3.494555 3.696996 3.354351 18 H 2.182344 1.119288 2.185093 3.273251 3.854802 19 H 3.273230 2.185092 1.119288 2.182342 3.429078 20 H 3.696997 3.494557 2.205393 1.118132 2.186714 21 H 3.445024 3.849393 3.286709 2.254454 1.093699 22 H 3.266333 2.183305 1.119307 2.175008 2.731103 23 H 2.175009 1.119308 2.183305 3.266316 3.248499 16 17 18 19 20 16 H 0.000000 17 H 2.469626 0.000000 18 H 4.232297 2.544365 0.000000 19 H 4.897185 4.193065 2.307351 0.000000 20 H 4.331743 4.814210 4.193087 2.544373 0.000000 21 H 2.630742 4.331743 4.897185 4.232305 2.469627 22 H 4.112175 4.173937 2.928668 1.806970 2.517603 23 H 3.294421 2.517615 1.806971 2.928684 4.173916 21 22 23 21 H 0.000000 22 H 3.294444 0.000000 23 H 4.112130 2.302207 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): 1.3074262 0.8813183 0.6590962 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 473.1280599685 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) = -0.160170333993 A.U. after 12 cycles Convg = 0.2254D-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=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.21D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.03D-07 Max=6.08D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.94D-08 Max=5.38D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.98 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 0.000051595 -0.000030558 0.000013926 2 8 -0.000043632 -0.000000019 -0.000039855 3 6 0.000051632 0.000030931 0.000013777 4 6 0.000020738 -0.000000710 0.000042035 5 6 0.000020641 0.000000779 0.000042033 6 1 0.000002300 -0.000000173 0.000003648 7 1 0.000002307 0.000000167 0.000003619 8 8 -0.000007055 -0.000056347 -0.000049843 9 8 -0.000007011 0.000056164 -0.000049160 10 6 -0.000043398 -0.000018254 -0.000000002 11 6 -0.000026814 0.000016544 0.000032086 12 6 0.000011916 -0.000010057 -0.000003701 13 6 0.000011935 0.000010091 -0.000003506 14 6 -0.000026662 -0.000016635 0.000032389 15 6 -0.000043316 0.000017884 0.000000127 16 1 -0.000007352 0.000013521 -0.000026914 17 1 -0.000001412 0.000002581 0.000001779 18 1 0.000003977 0.000004695 0.000019060 19 1 0.000003940 -0.000004604 0.000018919 20 1 -0.000001410 -0.000002593 0.000001836 21 1 -0.000007327 -0.000013499 -0.000026803 22 1 0.000017106 -0.000004605 -0.000012644 23 1 0.000017301 0.000004697 -0.000012809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056347 RMS 0.000023936 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 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362709 -1.142347 -0.219358 2 8 0 2.117858 0.000239 0.061238 3 6 0 1.362434 1.142605 -0.219517 4 6 0 0.003382 0.774239 -0.768506 5 6 0 0.003552 -0.774385 -0.768352 6 1 0 -0.091572 1.182837 -1.808070 7 1 0 -0.091367 -1.183211 -1.807829 8 8 0 1.911628 2.209704 -0.001412 9 8 0 1.912171 -2.209286 -0.001145 10 6 0 -1.041910 -0.671909 1.463361 11 6 0 -1.155205 -1.289753 0.098127 12 6 0 -2.450423 -0.763498 -0.539344 13 6 0 -2.450601 0.762777 -0.539560 14 6 0 -1.155533 1.289522 0.097812 15 6 0 -1.042092 0.672043 1.463198 16 1 0 -0.973015 -1.315244 2.345105 17 1 0 -1.145123 -2.407193 0.136540 18 1 0 -2.537767 -1.154173 -1.584574 19 1 0 -2.537993 1.153135 -1.584904 20 1 0 -1.145741 2.406974 0.135950 21 1 0 -0.973372 1.315611 2.344786 22 1 0 -3.325018 1.150653 0.041658 23 1 0 -3.324725 -1.151415 0.042019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398029 0.000000 3 C 2.284952 1.398030 0.000000 4 C 2.413015 2.399700 1.511325 0.000000 5 C 1.511324 2.399698 2.413013 1.548625 0.000000 6 H 3.169451 3.126408 2.153892 1.121009 2.218283 7 H 2.153892 3.126442 3.169494 2.218284 1.121009 8 O 3.403683 2.219953 1.219789 2.508066 3.624050 9 O 1.219789 2.219955 3.403685 3.624051 2.508062 10 C 2.972381 3.521628 3.450422 2.857483 2.466583 11 C 2.542129 3.518292 3.515078 2.520603 1.535938 12 C 3.845244 4.670459 4.274740 2.904877 2.464662 13 C 4.274736 4.670465 3.845248 2.464666 2.904838 14 C 3.515128 3.518334 2.542133 1.535938 2.520601 15 C 3.450518 3.521661 2.972323 2.466569 2.857506 16 H 3.473035 4.062023 4.251192 3.874773 3.307540 17 H 2.831205 4.055668 4.360698 3.501383 2.191882 18 H 4.132514 5.071115 4.727593 3.292746 2.696064 19 H 4.727519 5.071085 4.132520 2.696044 3.292650 20 H 4.360762 4.055741 2.831241 2.191882 3.501383 21 H 4.251313 4.062080 3.472977 3.307524 3.874802 22 H 5.225013 5.563158 4.694729 3.446200 3.929537 23 H 4.694725 5.563127 5.224977 3.929553 3.446198 6 7 8 9 10 6 H 0.000000 7 H 2.366048 0.000000 8 O 2.886395 4.334398 0.000000 9 O 4.334335 2.886365 4.418990 0.000000 10 C 3.878851 3.444654 4.378658 3.637980 0.000000 11 C 3.298273 2.185354 4.654200 3.203778 1.502808 12 C 3.310901 2.711155 5.306298 4.627331 2.450128 13 C 2.711197 3.310795 4.627336 5.306301 2.838032 14 C 2.185356 3.298230 3.203757 4.654273 2.392665 15 C 3.444647 3.878848 3.637850 4.378816 1.343952 16 H 4.926075 4.247540 5.123726 3.824722 1.093663 17 H 4.216609 2.527668 5.538817 3.066785 2.186851 18 H 3.390492 2.456738 5.798206 4.839676 3.429296 19 H 2.456759 3.390309 4.839723 5.798115 3.854993 20 H 2.527647 4.216564 3.066805 5.538906 3.354448 21 H 4.247518 4.926079 3.824562 5.123929 2.175280 22 H 3.725279 4.395909 5.342836 6.222473 3.248931 23 H 4.396003 3.725259 6.222411 5.342849 2.731553 11 12 13 14 15 11 C 0.000000 12 C 1.536523 0.000000 13 C 2.509497 1.526275 0.000000 14 C 2.579275 2.509502 1.536523 0.000000 15 C 2.392667 2.838018 2.450136 1.502807 0.000000 16 H 2.254497 3.287432 3.850029 3.445061 2.175279 17 H 1.118146 2.205077 3.494295 3.696933 3.354449 18 H 2.182049 1.119268 2.185029 3.273017 3.854999 19 H 3.272980 2.185028 1.119268 2.182047 3.429299 20 H 3.696933 3.494297 2.205075 1.118146 2.186851 21 H 3.445063 3.850010 3.287442 2.254497 1.093663 22 H 3.266015 2.183221 1.119315 2.174650 2.731592 23 H 2.174650 1.119315 2.183222 3.265988 3.248870 16 17 18 19 20 16 H 0.000000 17 H 2.469764 0.000000 18 H 4.232821 2.543963 0.000000 19 H 4.897655 4.192779 2.307309 0.000000 20 H 4.331871 4.814167 4.192817 2.543977 0.000000 21 H 2.630854 4.331872 4.897656 4.232836 2.469765 22 H 4.113203 4.173633 2.928586 1.806963 2.517236 23 H 3.295692 2.517256 1.806963 2.928613 4.173598 21 22 23 21 H 0.000000 22 H 3.295731 0.000000 23 H 4.113126 2.302068 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): 1.3076471 0.8834493 0.6602070 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 473.2728911309 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) = -0.160158556391 A.U. after 11 cycles Convg = 0.6145D-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 0.000061310 -0.000010043 0.000002714 2 8 0.000112440 0.000000072 -0.000176606 3 6 0.000061296 0.000010154 0.000002421 4 6 0.000006607 0.000000017 0.000135524 5 6 0.000006635 -0.000000145 0.000135584 6 1 -0.000000864 -0.000001971 0.000010227 7 1 -0.000000836 0.000001950 0.000010225 8 8 0.000128363 -0.000019358 -0.000139043 9 8 0.000128592 0.000019473 -0.000138243 10 6 -0.000206794 -0.000004449 0.000075748 11 6 -0.000044081 0.000003136 0.000074438 12 6 0.000019093 -0.000003288 -0.000062359 13 6 0.000019090 0.000003627 -0.000061908 14 6 -0.000043829 -0.000003221 0.000074755 15 6 -0.000206578 0.000003978 0.000075900 16 1 -0.000028508 0.000003471 0.000000503 17 1 -0.000003641 0.000000604 0.000006431 18 1 0.000010943 0.000001168 -0.000001131 19 1 0.000010903 -0.000001068 -0.000001112 20 1 -0.000003598 -0.000000613 0.000006482 21 1 -0.000028468 -0.000003514 0.000000550 22 1 0.000000947 -0.000000996 -0.000015491 23 1 0.000000978 0.000001018 -0.000015610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206794 RMS 0.000064131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0005301965 Magnitude of analytic gradient = 0.0005327122 Magnitude of difference = 0.0000425137 Angle between gradients (degrees)= 4.5766 Pt 25 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: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12910 NET REACTION COORDINATE UP TO THIS POINT = 6.32290 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366499 -1.142528 -0.219446 2 8 0 2.125234 0.000244 0.051219 3 6 0 1.366220 1.142787 -0.219628 4 6 0 0.003486 0.774255 -0.758708 5 6 0 0.003661 -0.774413 -0.758549 6 1 0 -0.092936 1.181034 -1.799378 7 1 0 -0.092704 -1.181427 -1.799133 8 8 0 1.919235 2.209411 -0.008739 9 8 0 1.919792 -2.208982 -0.008429 10 6 0 -1.057275 -0.671902 1.469309 11 6 0 -1.158128 -1.289836 0.103333 12 6 0 -2.449160 -0.763558 -0.544161 13 6 0 -2.449338 0.762866 -0.544341 14 6 0 -1.158437 1.289599 0.103039 15 6 0 -1.057440 0.672002 1.469156 16 1 0 -0.997953 -1.315162 2.351880 17 1 0 -1.148180 -2.407236 0.142127 18 1 0 -2.528465 -1.154178 -1.590087 19 1 0 -2.528725 1.153220 -1.590360 20 1 0 -1.148754 2.407010 0.141576 21 1 0 -0.998275 1.315477 2.351581 22 1 0 -3.328140 1.150794 0.030146 23 1 0 -3.327866 -1.151556 0.030427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398165 0.000000 3 C 2.285315 1.398165 0.000000 4 C 2.413019 2.399352 1.511115 0.000000 5 C 1.511114 2.399352 2.413019 1.548667 0.000000 6 H 3.166239 3.120778 2.150863 1.121499 2.217301 7 H 2.150859 3.120801 3.166270 2.217302 1.121499 8 O 3.403734 2.219560 1.219830 2.508430 3.624202 9 O 1.219830 2.219559 3.403733 3.624203 2.508431 10 C 2.991330 3.548397 3.466833 2.860182 2.469705 11 C 2.549436 3.528100 3.520553 2.520502 1.535661 12 C 3.848157 4.675784 4.277453 2.902822 2.462197 13 C 4.277464 4.675789 3.848151 2.462201 2.902812 14 C 3.520587 3.528118 2.549424 1.535661 2.520506 15 C 3.466896 3.548410 2.991280 2.469696 2.860196 16 H 3.497449 4.096050 4.271239 3.878698 3.312161 17 H 2.837927 4.064415 4.365288 3.501388 2.191818 18 H 4.129109 5.067889 4.724699 3.289502 2.692089 19 H 4.724683 5.067886 4.129118 2.692091 3.289477 20 H 4.365324 4.064442 2.837926 2.191817 3.501391 21 H 4.271313 4.096072 3.497395 3.312151 3.878714 22 H 5.230798 5.573464 4.701008 3.444388 3.928023 23 H 4.701019 5.573453 5.230773 3.928026 3.444386 6 7 8 9 10 6 H 0.000000 7 H 2.362461 0.000000 8 O 2.883190 4.330265 0.000000 9 O 4.330217 2.883163 4.418393 0.000000 10 C 3.879127 3.445682 4.398431 3.661864 0.000000 11 C 3.295472 2.183176 4.661271 3.214174 1.502632 12 C 3.302847 2.702306 5.311130 4.632926 2.449450 13 C 2.702334 3.302803 4.632904 5.311157 2.837461 14 C 2.183179 3.295454 3.214128 4.661329 2.392574 15 C 3.445678 3.879127 3.661747 4.398549 1.343904 16 H 4.927777 4.250678 5.148312 3.857876 1.093725 17 H 4.214102 2.526880 5.544838 3.078056 2.186563 18 H 3.380653 2.444868 5.796243 4.837484 3.428833 19 H 2.444898 3.380586 4.837501 5.796224 3.854583 20 H 2.526870 4.214081 3.078019 5.544895 3.354242 21 H 4.250667 4.927780 3.857731 5.148453 2.175215 22 H 3.716802 4.387889 5.353236 6.231402 3.248113 23 H 4.387930 3.716780 6.231348 5.353277 2.730574 11 12 13 14 15 11 C 0.000000 12 C 1.537198 0.000000 13 C 2.510038 1.526425 0.000000 14 C 2.579434 2.510037 1.537197 0.000000 15 C 2.392576 2.837458 2.449451 1.502632 0.000000 16 H 2.254387 3.285928 3.848742 3.444970 2.175214 17 H 1.118118 2.205723 3.494824 3.697055 3.354243 18 H 2.182636 1.119301 2.185155 3.273484 3.854584 19 H 3.273477 2.185155 1.119301 2.182634 3.428833 20 H 3.697055 3.494824 2.205722 1.118118 2.186564 21 H 3.444971 3.848737 3.285929 2.254387 1.093725 22 H 3.266647 2.183387 1.119293 2.175360 2.730581 23 H 2.175362 1.119293 2.183388 3.266639 3.248098 16 17 18 19 20 16 H 0.000000 17 H 2.469454 0.000000 18 H 4.231724 2.544780 0.000000 19 H 4.896675 4.193359 2.307398 0.000000 20 H 4.331598 4.814246 4.193366 2.544781 0.000000 21 H 2.630639 4.331599 4.896675 4.231726 2.469455 22 H 4.111101 4.174247 2.928742 1.806962 2.517979 23 H 3.293084 2.517983 1.806963 2.928749 4.174239 21 22 23 21 H 0.000000 22 H 3.293091 0.000000 23 H 4.111083 2.302350 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): 1.3072298 0.8792037 0.6579944 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 472.9838476555 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) = -0.160165640589 A.U. after 12 cycles Convg = 0.2665D-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=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 44 RMS=6.99D-07 Max=6.22D-06 LinEq1: Iter= 8 NonCon= 3 RMS=8.93D-08 Max=5.36D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.02 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 0.000027119 -0.000023107 0.000025412 2 8 -0.000230375 -0.000000078 0.000164478 3 6 0.000027145 0.000023469 0.000025362 4 6 0.000033084 -0.000003439 -0.000056246 5 6 0.000032971 0.000003881 -0.000056449 6 1 0.000005352 0.000001655 -0.000003109 7 1 0.000005347 -0.000001615 -0.000003173 8 8 -0.000113579 -0.000062908 0.000009623 9 8 -0.000114431 0.000062862 0.000010407 10 6 0.000124308 -0.000027796 -0.000074773 11 6 -0.000004907 0.000025994 -0.000015549 12 6 0.000002790 -0.000014324 0.000055160 13 6 0.000002816 0.000013931 0.000055056 14 6 -0.000004949 -0.000026118 -0.000015162 15 6 0.000124185 0.000027451 -0.000074553 16 1 0.000015131 0.000020250 -0.000047769 17 1 0.000000863 0.000003939 -0.000003037 18 1 -0.000003880 0.000007082 0.000034581 19 1 -0.000003886 -0.000007037 0.000034323 20 1 0.000000814 -0.000003953 -0.000002959 21 1 0.000015108 -0.000020254 -0.000047682 22 1 0.000029336 -0.000007091 -0.000006898 23 1 0.000029637 0.000007205 -0.000007042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230375 RMS 0.000052331 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= -0.0000002813 Current lowest Hessian eigenvalue = 0.0001995130 Pt 26 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364590 -1.142437 -0.219353 2 8 0 2.121384 0.000242 0.056631 3 6 0 1.364314 1.142697 -0.219525 4 6 0 0.003441 0.774247 -0.763596 5 6 0 0.003614 -0.774398 -0.763440 6 1 0 -0.092228 1.181940 -1.803711 7 1 0 -0.092007 -1.182321 -1.803470 8 8 0 1.915516 2.209561 -0.005329 9 8 0 1.916063 -2.209136 -0.005035 10 6 0 -1.049589 -0.671908 1.466323 11 6 0 -1.156669 -1.289794 0.100730 12 6 0 -2.449787 -0.763528 -0.541741 13 6 0 -2.449965 0.762822 -0.541937 14 6 0 -1.156987 1.289559 0.100428 15 6 0 -1.049762 0.672021 1.466167 16 1 0 -0.985473 -1.315206 2.348466 17 1 0 -1.146656 -2.407214 0.139329 18 1 0 -2.533120 -1.154175 -1.587310 19 1 0 -2.533363 1.153179 -1.587610 20 1 0 -1.147253 2.406991 0.138765 21 1 0 -0.985812 1.315541 2.348160 22 1 0 -3.326563 1.150722 0.035919 23 1 0 -3.326280 -1.151485 0.036238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398077 0.000000 3 C 2.285134 1.398077 0.000000 4 C 2.413007 2.399487 1.511205 0.000000 5 C 1.511205 2.399486 2.413006 1.548645 0.000000 6 H 3.167844 3.123678 2.152371 1.121252 2.217793 7 H 2.152369 3.123705 3.167879 2.217793 1.121252 8 O 3.403705 2.219754 1.219796 2.508211 3.624101 9 O 1.219796 2.219755 3.403706 3.624101 2.508209 10 C 2.981805 3.534698 3.458584 2.858806 2.468114 11 C 2.545764 3.523034 3.517802 2.520551 1.535799 12 C 3.846684 4.673007 4.276082 2.903842 2.463421 13 C 4.276085 4.673012 3.846684 2.463425 2.903818 14 C 3.517842 3.523063 2.545761 1.535799 2.520552 15 C 3.458660 3.534720 2.981754 2.468103 2.858824 16 H 3.485160 4.078661 4.261146 3.876686 3.309793 17 H 2.834550 4.059898 4.362982 3.501385 2.191850 18 H 4.130809 5.069480 4.726145 3.291118 2.694069 19 H 4.726099 5.069463 4.130817 2.694061 3.291057 20 H 4.363031 4.059947 2.834568 2.191849 3.501386 21 H 4.261240 4.078699 3.485108 3.309780 3.876708 22 H 5.227874 5.568138 4.697834 3.445270 3.928759 23 H 4.697836 5.568117 5.227844 3.928768 3.445268 6 7 8 9 10 6 H 0.000000 7 H 2.364261 0.000000 8 O 2.884652 4.332242 0.000000 9 O 4.332190 2.884625 4.418697 0.000000 10 C 3.878971 3.445146 4.388675 3.650076 0.000000 11 C 3.296877 2.184269 4.657795 3.209059 1.502696 12 C 3.306886 2.706746 5.308753 4.630171 2.449749 13 C 2.706780 3.306813 4.630165 5.308766 2.837712 14 C 2.184271 3.296847 3.209028 4.657857 2.392605 15 C 3.445141 3.878969 3.649960 4.388806 1.343928 16 H 4.926886 4.249060 5.136153 3.841482 1.093673 17 H 4.215359 2.527274 5.541880 3.072511 2.186692 18 H 3.385589 2.450826 5.797218 4.838570 3.429012 19 H 2.450850 3.385465 4.838602 5.797163 3.854742 20 H 2.527259 4.215327 3.072506 5.541950 3.354336 21 H 4.249044 4.926889 3.841339 5.136318 2.175238 22 H 3.721040 4.391901 5.348106 6.226994 3.248484 23 H 4.391967 3.721020 6.226940 5.348129 2.731018 11 12 13 14 15 11 C 0.000000 12 C 1.536840 0.000000 13 C 2.509754 1.526349 0.000000 14 C 2.579353 2.509757 1.536840 0.000000 15 C 2.392606 2.837704 2.449754 1.502696 0.000000 16 H 2.254390 3.286619 3.849334 3.444981 2.175237 17 H 1.118132 2.205382 3.494548 3.696993 3.354337 18 H 2.182313 1.119270 2.185085 3.273230 3.854746 19 H 3.273208 2.185084 1.119270 2.182311 3.429014 20 H 3.696993 3.494549 2.205381 1.118132 2.186693 21 H 3.444983 3.849322 3.286625 2.254390 1.093673 22 H 3.266307 2.183296 1.119290 2.174971 2.731042 23 H 2.174971 1.119290 2.183297 3.266290 3.248446 16 17 18 19 20 16 H 0.000000 17 H 2.469564 0.000000 18 H 4.232196 2.544341 0.000000 19 H 4.897100 4.193051 2.307354 0.000000 20 H 4.331710 4.814205 4.193073 2.544349 0.000000 21 H 2.630748 4.331710 4.897100 4.232205 2.469566 22 H 4.112102 4.173919 2.928648 1.806936 2.517575 23 H 3.294326 2.517586 1.806936 2.928665 4.173898 21 22 23 21 H 0.000000 22 H 3.294350 0.000000 23 H 4.112055 2.302208 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): 1.3074455 0.8813351 0.6591042 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 473.1303028102 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) = -0.160170281650 A.U. after 11 cycles Convg = 0.5469D-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 0.000023638 -0.000005635 0.000007191 2 8 -0.000018730 0.000000030 -0.000005159 3 6 0.000023656 0.000005757 0.000007009 4 6 0.000008935 -0.000000876 0.000031306 5 6 0.000008938 0.000000972 0.000031256 6 1 0.000000856 -0.000000284 0.000002663 7 1 0.000000873 0.000000292 0.000002645 8 8 0.000022098 -0.000016481 -0.000051960 9 8 0.000021839 0.000016601 -0.000051238 10 6 -0.000039689 -0.000006983 0.000008569 11 6 -0.000014778 0.000006088 0.000020067 12 6 0.000006508 -0.000003821 -0.000008238 13 6 0.000006512 0.000003881 -0.000008035 14 6 -0.000014692 -0.000006173 0.000020368 15 6 -0.000039629 0.000006598 0.000008725 16 1 -0.000005961 0.000005078 -0.000009292 17 1 -0.000001004 0.000000965 0.000001425 18 1 0.000002649 0.000001770 0.000006482 19 1 0.000002635 -0.000001718 0.000006449 20 1 -0.000000999 -0.000000973 0.000001476 21 1 -0.000005954 -0.000005116 -0.000009252 22 1 0.000006116 -0.000001713 -0.000006191 23 1 0.000006183 0.000001739 -0.000006266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051960 RMS 0.000015304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040075 Magnitude of corrector gradient = 0.0001015196 Magnitude of analytic gradient = 0.0001271242 Magnitude of difference = 0.0000686222 Angle between gradients (degrees)= 32.5461 Pt 26 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363651 -1.142392 -0.219343 2 8 0 2.119566 0.000241 0.059005 3 6 0 1.363375 1.142651 -0.219509 4 6 0 0.003424 0.774243 -0.766035 5 6 0 0.003595 -0.774391 -0.765881 6 1 0 -0.091876 1.182388 -1.805876 7 1 0 -0.091663 -1.182765 -1.805635 8 8 0 1.913578 2.209628 -0.003423 9 8 0 1.914123 -2.209207 -0.003141 10 6 0 -1.045755 -0.671909 1.464822 11 6 0 -1.155938 -1.289771 0.099430 12 6 0 -2.450090 -0.763513 -0.540531 13 6 0 -2.450268 0.762799 -0.540736 14 6 0 -1.156261 1.289538 0.099122 15 6 0 -1.045933 0.672032 1.464663 16 1 0 -0.979245 -1.315227 2.346738 17 1 0 -1.145891 -2.407201 0.137936 18 1 0 -2.535437 -1.154175 -1.585913 19 1 0 -2.535671 1.153159 -1.586228 20 1 0 -1.146499 2.406980 0.137359 21 1 0 -0.979594 1.315577 2.346426 22 1 0 -3.325758 1.150687 0.038799 23 1 0 -3.325469 -1.151449 0.039140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398032 0.000000 3 C 2.285043 1.398033 0.000000 4 C 2.413002 2.399547 1.511252 0.000000 5 C 1.511251 2.399546 2.413001 1.548634 0.000000 6 H 3.168635 3.125016 2.153113 1.121130 2.218037 7 H 2.153112 3.125047 3.168674 2.218037 1.121130 8 O 3.403686 2.219847 1.219777 2.508107 3.624051 9 O 1.219778 2.219849 3.403688 3.624052 2.508104 10 C 2.977080 3.528082 3.454492 2.858122 2.467322 11 C 2.543947 3.520609 3.516439 2.520576 1.535870 12 C 3.845950 4.671671 4.275398 2.904354 2.464036 13 C 4.275397 4.671677 3.845952 2.464040 2.904322 14 C 3.516484 3.520644 2.543948 1.535870 2.520575 15 C 3.454578 3.528110 2.977027 2.467309 2.858142 16 H 3.479053 4.070234 4.256132 3.875678 3.308606 17 H 2.832878 4.057735 4.361839 3.501382 2.191866 18 H 4.131651 5.070254 4.726860 3.291931 2.695065 19 H 4.726800 5.070231 4.131658 2.695050 3.291852 20 H 4.361895 4.057797 2.832905 2.191866 3.501383 21 H 4.256240 4.070282 3.478999 3.308592 3.875704 22 H 5.226414 5.565562 4.696250 3.445711 3.929126 23 H 4.696248 5.565536 5.226381 3.929138 3.445708 6 7 8 9 10 6 H 0.000000 7 H 2.365153 0.000000 8 O 2.885465 4.333278 0.000000 9 O 4.333221 2.885437 4.418835 0.000000 10 C 3.878888 3.444874 4.383681 3.644047 0.000000 11 C 3.297573 2.184813 4.655997 3.206424 1.502727 12 C 3.308897 2.708955 5.307509 4.628733 2.449895 13 C 2.708993 3.308807 4.628733 5.307517 2.837835 14 C 2.184815 3.297537 3.206399 4.656064 2.392618 15 C 3.444868 3.878886 3.643925 4.383825 1.343941 16 H 4.926430 4.248241 5.129941 3.833107 1.093644 17 H 4.215982 2.527471 5.540348 3.069657 2.186755 18 H 3.388052 2.453798 5.797688 4.839095 3.429099 19 H 2.453820 3.387898 4.839134 5.797614 3.854819 20 H 2.527453 4.215943 3.069665 5.540427 3.354380 21 H 4.248222 4.926433 3.832957 5.130123 2.175248 22 H 3.723147 4.393894 5.345445 6.224709 3.248663 23 H 4.393973 3.723127 6.224651 5.345462 2.731232 11 12 13 14 15 11 C 0.000000 12 C 1.536661 0.000000 13 C 2.509611 1.526312 0.000000 14 C 2.579310 2.509615 1.536661 0.000000 15 C 2.392620 2.837824 2.449902 1.502727 0.000000 16 H 2.254387 3.286958 3.849625 3.444984 2.175248 17 H 1.118138 2.205213 3.494409 3.696958 3.354381 18 H 2.182152 1.119253 2.185049 3.273104 3.854824 19 H 3.273074 2.185048 1.119253 2.182150 3.429102 20 H 3.696958 3.494411 2.205211 1.118138 2.186755 21 H 3.444986 3.849609 3.286967 2.254387 1.093644 22 H 3.266134 2.183250 1.119286 2.174773 2.731263 23 H 2.174772 1.119286 2.183250 3.266111 3.248613 16 17 18 19 20 16 H 0.000000 17 H 2.469613 0.000000 18 H 4.232425 2.544123 0.000000 19 H 4.897307 4.192898 2.307334 0.000000 20 H 4.331761 4.814181 4.192928 2.544134 0.000000 21 H 2.630805 4.331762 4.897307 4.232437 2.469614 22 H 4.112595 4.173753 2.928599 1.806919 2.517371 23 H 3.294936 2.517386 1.806919 2.928621 4.173725 21 22 23 21 H 0.000000 22 H 3.294968 0.000000 23 H 4.112532 2.302137 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): 1.3075597 0.8824047 0.6596607 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 473.2038397808 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) = -0.160166432451 A.U. after 11 cycles Convg = 0.2574D-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 0.000018919 0.000003878 -0.000001441 2 8 0.000086720 0.000000095 -0.000079369 3 6 0.000018941 -0.000003865 -0.000001675 4 6 -0.000004172 0.000000554 0.000074272 5 6 -0.000004097 -0.000000603 0.000074254 6 1 -0.000001479 -0.000001254 0.000005435 7 1 -0.000001451 0.000001254 0.000005437 8 8 0.000092888 0.000009421 -0.000087536 9 8 0.000092848 -0.000009220 -0.000086800 10 6 -0.000120888 0.000004669 0.000050118 11 6 -0.000018191 -0.000004955 0.000036458 12 6 0.000008393 0.000002043 -0.000039708 13 6 0.000008383 -0.000001770 -0.000039360 14 6 -0.000018064 0.000004883 0.000036718 15 6 -0.000120752 -0.000005184 0.000050128 16 1 -0.000016412 -0.000003462 0.000011717 17 1 -0.000001856 -0.000000697 0.000003583 18 1 0.000005835 -0.000001192 -0.000008743 19 1 0.000005818 0.000001242 -0.000008654 20 1 -0.000001826 0.000000693 0.000003622 21 1 -0.000016382 0.000003496 0.000011861 22 1 -0.000006557 0.000001259 -0.000005142 23 1 -0.000006618 -0.000001284 -0.000005175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120888 RMS 0.000038162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030115 Magnitude of corrector gradient = 0.0003175279 Magnitude of analytic gradient = 0.0003169964 Magnitude of difference = 0.0000423345 Angle between gradients (degrees)= 7.6505 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000017940 Current lowest Hessian eigenvalue = 0.0000054435 Pt 26 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: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06462 NET REACTION COORDINATE UP TO THIS POINT = 6.38753 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000906 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 1.386078 -1.139528 -0.254276 2 8 0 2.073444 0.000155 0.208639 3 6 0 1.385936 1.139722 -0.254515 4 6 0 0.207418 0.697816 -1.050135 5 6 0 0.207357 -0.697870 -1.049929 6 1 0 -0.239297 1.355078 -1.800559 7 1 0 -0.239010 -1.355160 -1.800594 8 8 0 1.866903 2.219962 0.046483 9 8 0 1.867161 -2.219703 0.046759 10 6 0 -0.928664 -0.703190 1.421643 11 6 0 -1.397169 -1.361182 0.298782 12 6 0 -2.482844 -0.761869 -0.526843 13 6 0 -2.483143 0.760967 -0.527267 14 6 0 -1.398455 1.361180 0.298940 15 6 0 -0.929319 0.703562 1.421669 16 1 0 -0.418788 -1.251294 2.228778 17 1 0 -1.237513 -2.445508 0.181822 18 1 0 -2.430446 -1.145728 -1.580099 19 1 0 -2.429983 1.144227 -1.580695 20 1 0 -1.239054 2.445466 0.181543 21 1 0 -0.419940 1.252061 2.228852 22 1 0 -3.460924 1.127841 -0.104582 23 1 0 -3.460095 -1.128871 -0.103059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409127 0.000000 3 C 2.279250 1.409181 0.000000 4 C 2.323460 2.356543 1.489025 0.000000 5 C 1.489131 2.356589 2.323462 1.395686 0.000000 6 H 3.354981 3.349846 2.253445 1.093016 2.231041 7 H 2.253555 3.349827 3.354884 2.230964 1.093056 8 O 3.407026 2.235285 1.220184 2.504673 3.531283 9 O 1.220180 2.235291 3.407063 3.531266 2.504725 10 C 2.890870 3.313416 3.400471 3.059933 2.720155 11 C 2.846308 3.729145 3.782371 2.938324 2.198524 12 C 3.896855 4.677754 4.319453 3.105161 2.741332 13 C 4.319408 4.677914 3.897130 2.741623 3.104863 14 C 3.783281 3.730232 2.847489 2.199746 2.939008 15 C 3.401006 3.314033 2.891407 2.720665 3.060203 16 H 3.071740 3.443590 3.891109 3.865544 3.383527 17 H 2.962937 4.116360 4.463938 3.672333 2.580522 18 H 4.040261 4.979725 4.641684 3.261571 2.727574 19 H 4.640825 4.979104 4.039804 2.727025 3.260460 20 H 4.464689 4.117393 2.964066 2.581394 3.672764 21 H 3.891957 3.444633 3.072608 3.384158 3.866024 22 H 5.353205 5.656767 4.849193 3.812575 4.205138 23 H 4.848544 5.656139 5.352893 4.205281 3.812155 6 7 8 9 10 6 H 0.000000 7 H 2.710238 0.000000 8 O 2.931837 4.541813 0.000000 9 O 4.541895 2.931911 4.439665 0.000000 10 C 3.885136 3.359092 4.272128 3.465076 0.000000 11 C 3.622978 2.397654 4.852052 3.384734 1.383209 12 C 3.337263 2.647495 5.304745 4.623510 2.493094 13 C 2.647468 3.336988 4.623933 5.304625 2.891092 14 C 2.398245 3.623653 3.385824 4.852893 2.396412 15 C 3.359071 3.885594 3.465468 4.272722 1.406752 16 H 4.802182 4.034717 4.694296 3.305236 1.100844 17 H 4.401218 2.473022 5.605562 3.115803 2.160605 18 H 3.332232 2.212435 5.695687 4.719059 3.385505 19 H 2.211765 3.331014 4.718914 5.694741 3.831572 20 H 2.473295 4.401559 3.117060 5.606295 3.398268 21 H 4.034774 4.802788 3.305937 4.695264 2.175637 22 H 3.647856 4.407094 5.440706 6.294239 3.477698 23 H 4.407386 3.648043 6.293962 5.439854 2.985643 11 12 13 14 15 11 C 0.000000 12 C 1.489806 0.000000 13 C 2.522937 1.522836 0.000000 14 C 2.722362 2.522926 1.489772 0.000000 15 C 2.396440 2.890956 2.493194 1.383138 0.000000 16 H 2.166608 3.477544 3.988300 3.392498 2.175667 17 H 1.102240 2.210813 3.512247 3.811888 3.398359 18 H 2.155058 1.122249 2.178697 3.298543 3.831953 19 H 3.297910 2.178669 1.122241 2.155029 3.385317 20 H 3.811734 3.512239 2.210816 1.102210 2.160574 21 H 3.392519 3.988150 3.477668 2.166555 1.100847 22 H 3.258377 2.169320 1.126639 2.114487 2.986382 23 H 2.114499 1.126633 2.169303 3.257655 3.476698 16 17 18 19 20 16 H 0.000000 17 H 2.507286 0.000000 18 H 4.308765 2.493367 0.000000 19 H 4.929048 4.173086 2.289955 0.000000 20 H 4.304654 4.890974 4.173665 2.493396 0.000000 21 H 2.503356 4.304739 4.929467 4.308661 2.507317 22 H 4.512144 4.218342 2.899682 1.800560 2.598982 23 H 3.834318 2.598954 1.800586 2.900261 4.217808 21 22 23 21 H 0.000000 22 H 3.835092 0.000000 23 H 4.511008 2.256713 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): 1.2556116 0.8560603 0.6499225 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 468.4255234258 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) = -0.522403597045E-01 A.U. after 16 cycles Convg = 0.7720D-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=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=4.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=5.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.89D-06 Max=6.92D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.52D-06 Max=1.67D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.80D-07 Max=2.14D-06 LinEq1: Iter= 9 NonCon= 7 RMS=3.82D-08 Max=3.61D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.80D-09 Max=7.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.88 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 0.000867921 -0.000009819 0.000114402 2 8 0.000592201 0.000004151 0.001057760 3 6 0.000886311 0.000016493 0.000141004 4 6 0.005528993 -0.001749696 -0.006350767 5 6 0.005593928 0.001760597 -0.006388756 6 1 -0.000389619 -0.000029055 0.000817857 7 1 -0.000384110 0.000030702 0.000826371 8 8 -0.000242491 0.000117823 0.000113696 9 8 -0.000242386 -0.000122890 0.000118088 10 6 -0.000292104 -0.001941517 -0.000963069 11 6 -0.006305936 -0.002255688 0.005938693 12 6 0.000180792 -0.000010727 0.000128541 13 6 0.000169103 0.000009835 0.000140811 14 6 -0.006226600 0.002225851 0.005854347 15 6 -0.000282101 0.001930587 -0.000948388 16 1 0.000407272 0.000146673 -0.000277665 17 1 -0.000226955 -0.000032192 0.000137869 18 1 0.000212193 -0.000019481 0.000059099 19 1 0.000211269 0.000027264 0.000053014 20 1 -0.000244143 0.000048524 0.000148296 21 1 0.000407288 -0.000143910 -0.000278430 22 1 -0.000109809 -0.000082858 -0.000221113 23 1 -0.000111017 0.000079334 -0.000221661 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388756 RMS 0.002162466 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 0.25884 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387901 -1.139439 -0.254291 2 8 0 2.074387 0.000160 0.210410 3 6 0 1.387761 1.139636 -0.254488 4 6 0 0.219533 0.692777 -1.062936 5 6 0 0.219580 -0.692797 -1.062812 6 1 0 -0.252440 1.360516 -1.787408 7 1 0 -0.252126 -1.360617 -1.787414 8 8 0 1.866587 2.220264 0.046753 9 8 0 1.866838 -2.219998 0.047033 10 6 0 -0.929461 -0.707453 1.419180 11 6 0 -1.410335 -1.365616 0.311756 12 6 0 -2.482608 -0.761836 -0.526558 13 6 0 -2.482908 0.760934 -0.526972 14 6 0 -1.411473 1.365563 0.311776 15 6 0 -0.930099 0.707814 1.419193 16 1 0 -0.407731 -1.248705 2.223372 17 1 0 -1.243736 -2.447626 0.185510 18 1 0 -2.425159 -1.146187 -1.579195 19 1 0 -2.424787 1.144743 -1.579776 20 1 0 -1.245493 2.447640 0.185358 21 1 0 -0.408893 1.249505 2.223429 22 1 0 -3.464292 1.126209 -0.110188 23 1 0 -3.463509 -1.127269 -0.108766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409218 0.000000 3 C 2.279075 1.409252 0.000000 4 C 2.318621 2.354062 1.489304 0.000000 5 C 1.489352 2.354058 2.318587 1.385573 0.000000 6 H 3.360200 3.354992 2.255857 1.092472 2.227989 7 H 2.255898 3.354948 3.360113 2.227950 1.092493 8 O 3.406960 2.235806 1.219745 2.505477 3.525577 9 O 1.219748 2.235816 3.406989 3.525607 2.505506 10 C 2.890896 3.314353 3.403295 3.072740 2.735103 11 C 2.863860 3.744182 3.798192 2.963651 2.235787 12 C 3.898404 4.678671 4.320807 3.115312 2.755749 13 C 4.320757 4.678830 3.898685 2.755920 3.115108 14 C 3.798943 3.745106 2.864858 2.236662 2.964232 15 C 3.403824 3.314945 2.891392 2.735478 3.073079 16 H 3.061870 3.431120 3.881720 3.868155 3.391394 17 H 2.971581 4.123374 4.470663 3.682649 2.603656 18 H 4.036688 4.976215 4.638772 3.262317 2.732556 19 H 4.637994 4.975681 4.036327 2.732000 3.261362 20 H 4.471598 4.124608 2.972939 2.604627 3.683301 21 H 3.882605 3.432170 3.062696 3.391911 3.868707 22 H 5.357024 5.661072 4.854217 3.829643 4.217486 23 H 4.853607 5.660500 5.356764 4.217559 3.829375 6 7 8 9 10 6 H 0.000000 7 H 2.721133 0.000000 8 O 2.931483 4.547068 0.000000 9 O 4.547153 2.931509 4.440263 0.000000 10 C 3.875185 3.341804 4.274689 3.462638 0.000000 11 C 3.630290 2.397497 4.864872 3.397045 1.375066 12 C 3.326826 2.631225 5.304442 4.623086 2.490205 13 C 2.631195 3.326572 4.623518 5.304313 2.890825 14 C 2.397907 3.630805 3.398004 4.865559 2.399182 15 C 3.341785 3.875614 3.463026 4.275250 1.415268 16 H 4.787327 4.015363 4.684435 3.294469 1.100854 17 H 4.401934 2.461160 5.610932 3.121964 2.156134 18 H 3.323797 2.193493 5.691730 4.713696 3.379327 19 H 2.192889 3.322710 4.713622 5.690873 3.828886 20 H 2.461666 4.402435 3.123453 5.611825 3.402470 21 H 4.015422 4.787920 3.295163 4.685414 2.178875 22 H 3.630973 4.394930 5.444250 6.296251 3.482335 23 H 4.395211 3.631156 6.296038 5.443430 2.988690 11 12 13 14 15 11 C 0.000000 12 C 1.488989 0.000000 13 C 2.525092 1.522770 0.000000 14 C 2.731179 2.525066 1.488975 0.000000 15 C 2.399199 2.890692 2.490300 1.375037 0.000000 16 H 2.161749 3.479119 3.988659 3.390589 2.178885 17 H 1.102017 2.209917 3.512554 3.818965 3.402521 18 H 2.157246 1.122083 2.178903 3.303365 3.829211 19 H 3.302863 2.178912 1.122089 2.157205 3.379173 20 H 3.818909 3.512551 2.209884 1.102008 2.156110 21 H 3.390610 3.988510 3.479216 2.161724 1.100854 22 H 3.256681 2.168360 1.127054 2.109362 2.989347 23 H 2.109306 1.127058 2.168360 3.256059 3.481430 16 17 18 19 20 16 H 0.000000 17 H 2.507827 0.000000 18 H 4.305815 2.490720 0.000000 19 H 4.925550 4.173276 2.290930 0.000000 20 H 4.303290 4.895266 4.173829 2.490777 0.000000 21 H 2.498210 4.303354 4.925913 4.305714 2.507819 22 H 4.519766 4.217892 2.898545 1.800168 2.599345 23 H 3.845958 2.599487 1.800191 2.899113 4.217354 21 22 23 21 H 0.000000 22 H 3.846613 0.000000 23 H 4.518724 2.253479 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): 1.2530070 0.8535804 0.6486337 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 468.1672088336 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) = -0.540823854272E-01 A.U. after 13 cycles Convg = 0.8234D-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=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.39D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.93D-06 Max=9.37D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.83D-06 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 35 RMS=2.40D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 5 RMS=3.19D-08 Max=2.82D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.77D-09 Max=5.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.37 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 0.001595686 0.000077024 -0.000119054 2 8 0.000990602 0.000002907 0.001960190 3 6 0.001591933 -0.000073986 -0.000102663 4 6 0.009007054 -0.002635962 -0.010050535 5 6 0.009035423 0.002648270 -0.010084257 6 1 -0.000615513 0.000105184 0.001018110 7 1 -0.000614839 -0.000103270 0.001018958 8 8 -0.000364061 0.000315811 0.000314892 9 8 -0.000369505 -0.000309773 0.000315502 10 6 -0.000376355 -0.002571638 -0.001320000 11 6 -0.010141561 -0.003598931 0.009287262 12 6 0.000038993 -0.000010640 0.000349445 13 6 0.000044419 0.000007955 0.000352204 14 6 -0.010094582 0.003575329 0.009242068 15 6 -0.000369891 0.002568235 -0.001332701 16 1 0.000671240 0.000197482 -0.000391914 17 1 -0.000491884 -0.000150424 0.000304282 18 1 0.000374919 -0.000030841 0.000080802 19 1 0.000371273 0.000031428 0.000081091 20 1 -0.000492735 0.000152085 0.000304221 21 1 0.000671009 -0.000196259 -0.000392128 22 1 -0.000229580 -0.000118151 -0.000415499 23 1 -0.000232044 0.000118165 -0.000420273 ------------------------------------------------------------------- Cartesian Forces: Max 0.010141561 RMS 0.003436970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 0.51760 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390215 -1.139288 -0.254696 2 8 0 2.075377 0.000163 0.212521 3 6 0 1.390071 1.139489 -0.254873 4 6 0 0.231773 0.688782 -1.076121 5 6 0 0.231850 -0.688787 -1.076032 6 1 0 -0.263537 1.365430 -1.775591 7 1 0 -0.263228 -1.365520 -1.775606 8 8 0 1.866234 2.220636 0.047150 9 8 0 1.866481 -2.220364 0.047430 10 6 0 -0.930016 -0.710985 1.417271 11 6 0 -1.423819 -1.370259 0.324320 12 6 0 -2.482756 -0.761831 -0.526035 13 6 0 -2.483050 0.760925 -0.526445 14 6 0 -1.424907 1.370181 0.324288 15 6 0 -0.930646 0.711342 1.417270 16 1 0 -0.396749 -1.246161 2.217971 17 1 0 -1.252584 -2.450541 0.191138 18 1 0 -2.418959 -1.146525 -1.578098 19 1 0 -2.418634 1.145087 -1.578671 20 1 0 -1.254349 2.450551 0.190982 21 1 0 -0.397916 1.246978 2.218021 22 1 0 -3.468614 1.124499 -0.117153 23 1 0 -3.467872 -1.125563 -0.115793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409286 0.000000 3 C 2.278777 1.409314 0.000000 4 C 2.314857 2.352375 1.489711 0.000000 5 C 1.489749 2.352363 2.314815 1.377568 0.000000 6 H 3.364762 3.359623 2.257887 1.091991 2.225892 7 H 2.257924 3.359585 3.364684 2.225862 1.092005 8 O 3.406874 2.236423 1.219355 2.505948 3.521007 9 O 1.219359 2.236433 3.406900 3.521046 2.505976 10 C 2.891779 3.315048 3.406336 3.086439 2.750815 11 C 2.882255 3.759645 3.814745 2.990296 2.273022 12 C 3.900769 4.680029 4.322885 3.126586 2.770725 13 C 4.322827 4.680180 3.901042 2.770850 3.126402 14 C 3.815438 3.760509 2.883183 2.273772 2.990834 15 C 3.406860 3.315626 2.892249 2.751132 3.086797 16 H 3.052662 3.418562 3.872856 3.871703 3.399450 17 H 2.983712 4.133005 4.480052 3.696567 2.629266 18 H 4.032524 4.971948 4.635245 3.262930 2.736491 19 H 4.634501 4.971454 4.032208 2.735951 3.262024 20 H 4.480992 4.134240 2.985068 2.630198 3.697236 21 H 3.873759 3.419614 3.053467 3.399921 3.872283 22 H 5.362077 5.666450 4.860660 3.847381 4.230944 23 H 4.860091 5.665920 5.361848 4.231010 3.847177 6 7 8 9 10 6 H 0.000000 7 H 2.730950 0.000000 8 O 2.930817 4.551655 0.000000 9 O 4.551736 2.930849 4.441000 0.000000 10 C 3.866531 3.326783 4.276756 3.460503 0.000000 11 C 3.638663 2.399308 4.878094 3.409607 1.368586 12 C 3.318367 2.617665 5.304466 4.622990 2.487977 13 C 2.617637 3.318099 4.623423 5.304322 2.890756 14 C 2.399645 3.639109 3.410526 4.878719 2.402245 15 C 3.326744 3.866945 3.460887 4.277298 1.422327 16 H 4.773541 3.997591 4.674638 3.283676 1.100867 17 H 4.405436 2.454420 5.618510 3.130846 2.152559 18 H 3.315835 2.175809 5.687010 4.707491 3.373260 19 H 2.175263 3.314771 4.707462 5.686182 3.825788 20 H 2.454915 4.405927 3.132346 5.619398 3.406507 21 H 3.997628 4.774133 3.284367 4.675620 2.181272 22 H 3.616764 4.384651 5.448772 6.299082 3.488258 23 H 4.384944 3.616946 6.298911 5.447985 2.993806 11 12 13 14 15 11 C 0.000000 12 C 1.488164 0.000000 13 C 2.527393 1.522756 0.000000 14 C 2.740440 2.527364 1.488156 0.000000 15 C 2.402254 2.890626 2.488061 1.368566 0.000000 16 H 2.157821 3.480743 3.989094 3.389453 2.181281 17 H 1.101848 2.208937 3.513188 3.826923 3.406545 18 H 2.158600 1.122005 2.179093 3.307722 3.826092 19 H 3.307263 2.179103 1.122011 2.158568 3.373115 20 H 3.826890 3.513189 2.208901 1.101844 2.152536 21 H 3.389471 3.988949 3.480823 2.157803 1.100867 22 H 3.255749 2.167336 1.127406 2.105225 2.994401 23 H 2.105166 1.127410 2.167336 3.255167 3.487408 16 17 18 19 20 16 H 0.000000 17 H 2.508194 0.000000 18 H 4.302256 2.488189 0.000000 19 H 4.921441 4.173779 2.291611 0.000000 20 H 4.302307 4.901092 4.174316 2.488266 0.000000 21 H 2.493139 4.302367 4.921787 4.302157 2.508177 22 H 4.528708 4.217434 2.897186 1.799699 2.599294 23 H 3.859118 2.599476 1.799721 2.897717 4.216916 21 22 23 21 H 0.000000 22 H 3.859693 0.000000 23 H 4.527721 2.250063 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): 1.2500571 0.8508219 0.6472113 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 467.8632351348 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) = -0.564968912522E-01 A.U. after 13 cycles Convg = 0.6854D-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=2.60D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=1.45D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.18D-04 Max=2.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.62D-05 Max=5.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.97D-06 Max=8.40D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.59D-06 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 33 RMS=2.28D-07 Max=2.68D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.79D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.77 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 0.002298274 0.000172326 -0.000584013 2 8 0.001182795 0.000003001 0.002691027 3 6 0.002295870 -0.000168594 -0.000567617 4 6 0.010500893 -0.002385455 -0.011768964 5 6 0.010523341 0.002396995 -0.011796732 6 1 -0.000569995 0.000147237 0.000967501 7 1 -0.000570256 -0.000146157 0.000967163 8 8 -0.000446395 0.000465213 0.000544329 9 8 -0.000451807 -0.000458539 0.000543987 10 6 -0.000265113 -0.002439634 -0.001187557 11 6 -0.011946166 -0.004212105 0.010508236 12 6 -0.000351572 -0.000029189 0.000605689 13 6 -0.000345679 0.000025753 0.000608689 14 6 -0.011905759 0.004191428 0.010466934 15 6 -0.000257738 0.002436698 -0.001198951 16 1 0.000767143 0.000207691 -0.000432619 17 1 -0.000771674 -0.000249860 0.000504612 18 1 0.000499055 -0.000018791 0.000107408 19 1 0.000495918 0.000019296 0.000107866 20 1 -0.000771735 0.000249397 0.000503903 21 1 0.000767104 -0.000206525 -0.000433070 22 1 -0.000336945 -0.000141127 -0.000576766 23 1 -0.000339558 0.000140941 -0.000581056 ------------------------------------------------------------------- Cartesian Forces: Max 0.011946166 RMS 0.003982829 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 0.77636 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393122 -1.139064 -0.255657 2 8 0 2.076393 0.000165 0.215020 3 6 0 1.392976 1.139270 -0.255816 4 6 0 0.244030 0.685777 -1.089520 5 6 0 0.244128 -0.685770 -1.089459 6 1 0 -0.271942 1.369763 -1.765841 7 1 0 -0.271639 -1.369843 -1.765864 8 8 0 1.865851 2.221075 0.047710 9 8 0 1.866092 -2.220798 0.047989 10 6 0 -0.930331 -0.713804 1.415846 11 6 0 -1.437559 -1.374961 0.336494 12 6 0 -2.483407 -0.761848 -0.525251 13 6 0 -2.483694 0.760938 -0.525658 14 6 0 -1.438605 1.374861 0.336419 15 6 0 -0.930953 0.714159 1.415833 16 1 0 -0.386096 -1.243764 2.212661 17 1 0 -1.264465 -2.454283 0.199068 18 1 0 -2.411778 -1.146637 -1.576771 19 1 0 -2.411492 1.145204 -1.577335 20 1 0 -1.266227 2.454284 0.198900 21 1 0 -0.387263 1.244595 2.212703 22 1 0 -3.473957 1.122760 -0.125496 23 1 0 -3.473252 -1.123828 -0.124189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409340 0.000000 3 C 2.278334 1.409363 0.000000 4 C 2.312096 2.351477 1.490234 0.000000 5 C 1.490265 2.351461 2.312052 1.371547 0.000000 6 H 3.368576 3.363671 2.259481 1.091546 2.224643 7 H 2.259516 3.363640 3.368507 2.224619 1.091556 8 O 3.406764 2.237133 1.219032 2.506140 3.517511 9 O 1.219037 2.237142 3.406787 3.517555 2.506166 10 C 2.893648 3.315437 3.409706 3.100776 2.767073 11 C 2.901559 3.775392 3.831986 3.017929 2.310065 12 C 3.904158 4.681927 4.325874 3.138937 2.786317 13 C 4.325808 4.682069 3.904423 2.786407 3.138766 14 C 3.832629 3.776206 2.902429 2.310714 3.018430 15 C 3.410225 3.316002 2.894093 2.767342 3.101146 16 H 3.044531 3.406138 3.864884 3.876156 3.407717 17 H 2.999890 4.145588 4.492498 3.714295 2.657780 18 H 4.027737 4.966824 4.631031 3.263199 2.739289 19 H 4.630313 4.966363 4.027459 2.738765 3.262331 20 H 4.493429 4.146814 3.001231 2.658668 3.714967 21 H 3.865799 3.407190 3.045312 3.408150 3.876756 22 H 5.368543 5.672967 4.868706 3.865711 4.245488 23 H 4.868174 5.672476 5.368344 4.245553 3.865561 6 7 8 9 10 6 H 0.000000 7 H 2.739606 0.000000 8 O 2.929822 4.555503 0.000000 9 O 4.555579 2.929861 4.441873 0.000000 10 C 3.859775 3.314746 4.278311 3.458619 0.000000 11 C 3.648559 2.404019 4.891563 3.422395 1.363601 12 C 3.312613 2.607814 5.304918 4.623341 2.486405 13 C 2.607790 3.312330 4.623774 5.304759 2.890889 14 C 2.404293 3.648946 3.423282 4.892134 2.405416 15 C 3.314689 3.860175 3.458998 4.278835 1.427963 16 H 4.761515 3.982167 4.665125 3.273034 1.100892 17 H 4.412403 2.454113 5.628566 3.142885 2.149758 18 H 3.308612 2.160040 5.681419 4.700409 3.367163 19 H 2.159546 3.307564 4.700418 5.680614 3.822157 20 H 2.454587 4.412873 3.144385 5.629439 3.410361 21 H 3.982182 4.762106 3.273718 4.666106 2.182941 22 H 3.606195 4.377068 5.454342 6.302826 3.495532 23 H 4.377375 3.606376 6.302694 5.453585 3.001046 11 12 13 14 15 11 C 0.000000 12 C 1.487383 0.000000 13 C 2.529776 1.522786 0.000000 14 C 2.749821 2.529745 1.487377 0.000000 15 C 2.405419 2.890764 2.486479 1.363588 0.000000 16 H 2.154713 3.482401 3.989629 3.388990 2.182949 17 H 1.101719 2.207894 3.514171 3.835562 3.410391 18 H 2.159124 1.122001 2.179186 3.311391 3.822444 19 H 3.310969 2.179197 1.122006 2.159099 3.367024 20 H 3.835544 3.514175 2.207856 1.101717 2.149737 21 H 3.389005 3.989489 3.482466 2.154699 1.100892 22 H 3.255605 2.166274 1.127682 2.102280 3.001587 23 H 2.102223 1.127686 2.166275 3.255057 3.494732 16 17 18 19 20 16 H 0.000000 17 H 2.508275 0.000000 18 H 4.297978 2.485935 0.000000 19 H 4.916652 4.174636 2.291841 0.000000 20 H 4.301792 4.908567 4.175155 2.486027 0.000000 21 H 2.488360 4.301849 4.916987 4.297879 2.508251 22 H 4.538976 4.216923 2.895615 1.799214 2.598512 23 H 3.873730 2.598721 1.799234 2.896114 4.216424 21 22 23 21 H 0.000000 22 H 3.874236 0.000000 23 H 4.538042 2.246589 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): 1.2468246 0.8477748 0.6456544 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 467.5136390997 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) = -0.591012421068E-01 A.U. after 13 cycles Convg = 0.5638D-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=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.42D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.81D-05 Max=4.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.86D-06 Max=6.48D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.82D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.85D-09 Max=6.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.29 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 0.002872235 0.000238474 -0.001138298 2 8 0.001203695 0.000002735 0.003194364 3 6 0.002870480 -0.000234614 -0.001123030 4 6 0.010727673 -0.001792535 -0.012049337 5 6 0.010742955 0.001801794 -0.012070946 6 1 -0.000393947 0.000146832 0.000766961 7 1 -0.000394251 -0.000145852 0.000766518 8 8 -0.000478513 0.000551791 0.000763575 9 8 -0.000483847 -0.000544612 0.000762205 10 6 -0.000102895 -0.001968791 -0.000903977 11 6 -0.012308995 -0.004203132 0.010441853 12 6 -0.000845433 -0.000046087 0.000842631 13 6 -0.000839408 0.000041847 0.000845415 14 6 -0.012275919 0.004185086 0.010407326 15 6 -0.000094990 0.001966766 -0.000914557 16 1 0.000751358 0.000191596 -0.000423466 17 1 -0.001013732 -0.000319939 0.000687643 18 1 0.000575840 0.000002518 0.000130286 19 1 0.000573133 -0.000002088 0.000130775 20 1 -0.001013191 0.000319082 0.000686429 21 1 0.000751585 -0.000190558 -0.000423950 22 1 -0.000410690 -0.000139222 -0.000687293 23 1 -0.000413141 0.000138908 -0.000691125 ------------------------------------------------------------------- Cartesian Forces: Max 0.012308995 RMS 0.004057921 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.03511 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396648 -1.138785 -0.257251 2 8 0 2.077395 0.000167 0.217891 3 6 0 1.396501 1.138996 -0.257393 4 6 0 0.256250 0.683565 -1.102954 5 6 0 0.256363 -0.683548 -1.102914 6 1 0 -0.277433 1.373489 -1.758548 7 1 0 -0.277136 -1.373560 -1.758579 8 8 0 1.865452 2.221567 0.048450 9 8 0 1.865690 -2.221283 0.048728 10 6 0 -0.930444 -0.716003 1.414791 11 6 0 -1.451410 -1.379513 0.348284 12 6 0 -2.484631 -0.761878 -0.524203 13 6 0 -2.484912 0.760963 -0.524606 14 6 0 -1.452422 1.379394 0.348173 15 6 0 -0.931057 0.716355 1.414767 16 1 0 -0.376025 -1.241590 2.207525 17 1 0 -1.279436 -2.458733 0.209351 18 1 0 -2.403715 -1.146473 -1.575188 19 1 0 -2.403463 1.145045 -1.575742 20 1 0 -1.281189 2.458721 0.209166 21 1 0 -0.377188 1.242434 2.207559 22 1 0 -3.480213 1.121172 -0.135087 23 1 0 -3.479543 -1.122247 -0.133826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409393 0.000000 3 C 2.277781 1.409412 0.000000 4 C 2.310126 2.351219 1.490826 0.000000 5 C 1.490851 2.351202 2.310084 1.367113 0.000000 6 H 3.371641 3.367126 2.260643 1.091153 2.224005 7 H 2.260676 3.367102 3.371580 2.223985 1.091161 8 O 3.406640 2.237911 1.218776 2.506135 3.514897 9 O 1.218780 2.237918 3.406659 3.514941 2.506161 10 C 2.896520 3.315503 3.413486 3.115457 2.783596 11 C 2.921653 3.791172 3.849718 3.046061 2.346664 12 C 3.908663 4.684388 4.329860 3.152251 2.802514 13 C 4.329783 4.684522 3.908922 2.802578 3.152085 14 C 3.850320 3.791945 2.922475 2.347234 3.046528 15 C 3.414000 3.316054 2.896941 2.783827 3.115833 16 H 3.037772 3.394094 3.858090 3.881400 3.416187 17 H 3.020166 4.161078 4.508008 3.735574 2.689237 18 H 4.022409 4.960873 4.626185 3.263044 2.741050 19 H 4.625488 4.960438 4.022164 2.740541 3.262206 20 H 4.508925 4.162288 3.021485 2.690085 3.736238 21 H 3.859013 3.395141 3.038529 3.416588 3.882013 22 H 5.376440 5.680515 4.878280 3.884511 4.260951 23 H 4.877780 5.680059 5.376271 4.261023 3.884402 6 7 8 9 10 6 H 0.000000 7 H 2.747049 0.000000 8 O 2.928554 4.558615 0.000000 9 O 4.558685 2.928599 4.442850 0.000000 10 C 3.855189 3.305975 4.279397 3.456930 0.000000 11 C 3.660053 2.412017 4.905023 3.435326 1.359813 12 C 3.309852 2.602090 5.305855 4.624219 2.485417 13 C 2.602069 3.309554 4.624654 5.305679 2.891204 14 C 2.412241 3.660390 3.436186 4.905549 2.408490 15 C 3.305900 3.855577 3.457303 4.279903 1.432358 16 H 4.751641 3.969530 4.656102 3.262743 1.100931 17 H 4.422959 2.460682 5.641047 3.158163 2.147554 18 H 3.302257 2.146518 5.675004 4.692561 3.360923 19 H 2.146068 3.301222 4.692604 5.674216 3.817927 20 H 2.461128 4.423406 3.159656 5.641899 3.414004 21 H 3.969525 4.752229 3.263417 4.657080 2.184044 22 H 3.599596 4.372541 5.460833 6.307493 3.504091 23 H 4.372862 3.599776 6.307399 5.460102 3.010175 11 12 13 14 15 11 C 0.000000 12 C 1.486691 0.000000 13 C 2.532133 1.522840 0.000000 14 C 2.758908 2.532102 1.486687 0.000000 15 C 2.408489 2.891084 2.485482 1.359803 0.000000 16 H 2.152267 3.484060 3.990258 3.389008 2.184050 17 H 1.101632 2.206788 3.515438 3.844531 3.414026 18 H 2.158920 1.122065 2.179134 3.314254 3.818203 19 H 3.313861 2.179146 1.122069 2.158900 3.360788 20 H 3.844525 3.515445 2.206752 1.101630 2.147534 21 H 3.389021 3.990126 3.484113 2.152255 1.100931 22 H 3.256242 2.165288 1.127875 2.100514 3.010668 23 H 2.100461 1.127878 2.165289 3.255726 3.503338 16 17 18 19 20 16 H 0.000000 17 H 2.508043 0.000000 18 H 4.292957 2.484071 0.000000 19 H 4.911175 4.175788 2.291518 0.000000 20 H 4.301751 4.917454 4.176291 2.484178 0.000000 21 H 2.484025 4.301804 4.911503 4.292859 2.508016 22 H 4.550435 4.216370 2.893951 1.798735 2.596778 23 H 3.889471 2.597005 1.798754 2.894422 4.215890 21 22 23 21 H 0.000000 22 H 3.889917 0.000000 23 H 4.549550 2.243419 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): 1.2434157 0.8444619 0.6439799 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 467.1253442128 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) = -0.616707716378E-01 A.U. after 13 cycles Convg = 0.3801D-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=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.01D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.91D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.63D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.29D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.00 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 0.003271087 0.000265439 -0.001642793 2 8 0.001111401 0.000002353 0.003449223 3 6 0.003269929 -0.000261649 -0.001629401 4 6 0.010267330 -0.001238817 -0.011470908 5 6 0.010276639 0.001246008 -0.011486405 6 1 -0.000188760 0.000126551 0.000519600 7 1 -0.000189096 -0.000125773 0.000519186 8 8 -0.000460172 0.000573246 0.000939387 9 8 -0.000465149 -0.000566139 0.000937078 10 6 0.000032811 -0.001461070 -0.000651374 11 6 -0.011823807 -0.003792303 0.009737910 12 6 -0.001321235 -0.000052016 0.001020311 13 6 -0.001315605 0.000047268 0.001022956 14 6 -0.011797616 0.003777299 0.009710187 15 6 0.000041024 0.001459912 -0.000660694 16 1 0.000671366 0.000161588 -0.000385899 17 1 -0.001185520 -0.000349874 0.000822418 18 1 0.000605960 0.000025850 0.000149283 19 1 0.000603718 -0.000025484 0.000149776 20 1 -0.001184687 0.000348787 0.000820972 21 1 0.000671859 -0.000160735 -0.000386415 22 1 -0.000444670 -0.000117340 -0.000740553 23 1 -0.000446809 0.000116899 -0.000743844 ------------------------------------------------------------------- Cartesian Forces: Max 0.011823807 RMS 0.003875865 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.29387 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400772 -1.138474 -0.259480 2 8 0 2.078353 0.000169 0.221071 3 6 0 1.400624 1.138689 -0.259607 4 6 0 0.268415 0.681936 -1.116268 5 6 0 0.268536 -0.681912 -1.116243 6 1 0 -0.280096 1.376603 -1.753814 7 1 0 -0.279805 -1.376665 -1.753851 8 8 0 1.865068 2.222086 0.049370 9 8 0 1.865301 -2.221796 0.049645 10 6 0 -0.930405 -0.717697 1.413992 11 6 0 -1.465262 -1.383741 0.359702 12 6 0 -2.486458 -0.761906 -0.522905 13 6 0 -2.486733 0.760986 -0.523306 14 6 0 -1.466245 1.383605 0.359562 15 6 0 -0.931007 0.718049 1.413957 16 1 0 -0.366772 -1.239704 2.202649 17 1 0 -1.297280 -2.463673 0.221812 18 1 0 -2.394979 -1.146018 -1.573328 19 1 0 -2.394756 1.144594 -1.573872 20 1 0 -1.299020 2.463646 0.221605 21 1 0 -0.367926 1.240559 2.202675 22 1 0 -3.487187 1.119898 -0.145648 23 1 0 -3.486549 -1.120981 -0.144429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409452 0.000000 3 C 2.277164 1.409466 0.000000 4 C 2.308725 2.351416 1.491438 0.000000 5 C 1.491460 2.351400 2.308687 1.363848 0.000000 6 H 3.374013 3.370018 2.261432 1.090821 2.223730 7 H 2.261464 3.370000 3.373961 2.223712 1.090827 8 O 3.406512 2.238724 1.218574 2.506007 3.512943 9 O 1.218578 2.238729 3.406527 3.512985 2.506033 10 C 2.900336 3.315270 3.417719 3.130232 2.800148 11 C 2.942396 3.806788 3.867752 3.074271 2.382653 12 C 3.914302 4.687404 4.334859 3.166400 2.819298 13 C 4.334772 4.687531 3.914555 2.819343 3.166234 14 C 3.868319 3.807525 2.943178 2.383161 3.074708 15 C 3.418225 3.315807 2.900735 2.800349 3.130608 16 H 3.032580 3.382687 3.852681 3.887335 3.424879 17 H 3.044221 4.179164 4.526308 3.759882 2.723388 18 H 4.016713 4.954221 4.620861 3.262513 2.742012 19 H 4.620180 4.953810 4.016496 2.741520 3.261698 20 H 4.527206 4.180355 3.045514 2.724196 3.760532 21 H 3.853609 3.383726 3.033312 3.425255 3.887955 22 H 5.385662 5.688893 4.889176 3.903647 4.277152 23 H 4.888706 5.688470 5.385521 4.277234 3.903571 6 7 8 9 10 6 H 0.000000 7 H 2.753268 0.000000 8 O 2.927122 4.561041 0.000000 9 O 4.561104 2.927170 4.443882 0.000000 10 C 3.852790 3.300416 4.280091 3.455391 0.000000 11 C 3.673019 2.423317 4.918271 3.448351 1.356913 12 C 3.310044 2.600476 5.307305 4.625679 2.484920 13 C 2.600458 3.309732 4.626115 5.307114 2.891675 14 C 2.423501 3.673316 3.449191 4.918757 2.411311 15 C 3.300326 3.853167 3.455758 4.280581 1.435746 16 H 4.744067 3.959825 4.647764 3.253011 1.100978 17 H 4.436832 2.473880 5.655662 3.176486 2.145769 18 H 3.296805 2.135356 5.667916 4.684157 3.354477 19 H 2.134946 3.295779 4.684229 5.667141 3.813107 20 H 2.474298 4.437253 3.177967 5.656489 3.417398 21 H 3.959802 4.744652 3.253672 4.648736 2.184758 22 H 3.596878 4.371092 5.468042 6.313018 3.513740 23 H 4.371428 3.597057 6.312959 5.467335 3.020792 11 12 13 14 15 11 C 0.000000 12 C 1.486108 0.000000 13 C 2.534356 1.522892 0.000000 14 C 2.767346 2.534325 1.486104 0.000000 15 C 2.411307 2.891562 2.484977 1.356906 0.000000 16 H 2.150321 3.485686 3.990968 3.389331 2.184764 17 H 1.101583 2.205620 3.516877 3.853450 3.417414 18 H 2.158122 1.122184 2.178906 3.316264 3.813375 19 H 3.315893 2.178918 1.122188 2.158107 3.354344 20 H 3.853452 3.516887 2.205585 1.101583 2.145751 21 H 3.389342 3.990844 3.485729 2.150310 1.100978 22 H 3.257571 2.164479 1.127986 2.099758 3.021242 23 H 2.099712 1.127989 2.164481 3.257082 3.513031 16 17 18 19 20 16 H 0.000000 17 H 2.507521 0.000000 18 H 4.287237 2.482676 0.000000 19 H 4.905070 4.177144 2.290613 0.000000 20 H 4.302142 4.927320 4.177629 2.482795 0.000000 21 H 2.480263 4.302191 4.905394 4.287138 2.507493 22 H 4.562807 4.215768 2.892329 1.798288 2.593956 23 H 3.905877 2.594196 1.798306 2.892776 4.215307 21 22 23 21 H 0.000000 22 H 3.906273 0.000000 23 H 4.561970 2.240879 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): 1.2399372 0.8409143 0.6422070 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 466.7071294841 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) = -0.640925226994E-01 A.U. after 13 cycles Convg = 0.2847D-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=2.57D-01 Max=3.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=5.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.72D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=1.22D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=4.68D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.36D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.11D-07 Max=2.59D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.21D-08 Max=2.51D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=4.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.91 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 0.003486390 0.000257670 -0.002005505 2 8 0.000969325 0.000001963 0.003469704 3 6 0.003485794 -0.000254088 -0.001994492 4 6 0.009507256 -0.000836485 -0.010476175 5 6 0.009512003 0.000842021 -0.010486326 6 1 -0.000012468 0.000100244 0.000291015 7 1 -0.000012827 -0.000099659 0.000290740 8 8 -0.000393077 0.000542869 0.001054234 9 8 -0.000397490 -0.000536272 0.001051098 10 6 0.000114108 -0.001042390 -0.000478130 11 6 -0.010931064 -0.003195462 0.008784775 12 6 -0.001709121 -0.000046695 0.001127186 13 6 -0.001704223 0.000041733 0.001129752 14 6 -0.010910849 0.003183356 0.008763220 15 6 0.000122332 0.001041958 -0.000486044 16 1 0.000564056 0.000126841 -0.000335259 17 1 -0.001277077 -0.000341447 0.000897539 18 1 0.000595611 0.000045360 0.000164188 19 1 0.000593827 -0.000045056 0.000164663 20 1 -0.001276116 0.000340271 0.000896021 21 1 0.000564780 -0.000126192 -0.000335810 22 1 -0.000444705 -0.000085784 -0.000741833 23 1 -0.000446464 0.000085244 -0.000744561 ------------------------------------------------------------------- Cartesian Forces: Max 0.010931064 RMS 0.003577035 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.55265 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405435 -1.138157 -0.262276 2 8 0 2.079257 0.000171 0.224457 3 6 0 1.405286 1.138377 -0.262390 4 6 0 0.280537 0.680713 -1.129360 5 6 0 0.280662 -0.680682 -1.129346 6 1 0 -0.280245 1.379127 -1.751489 7 1 0 -0.279961 -1.379182 -1.751529 8 8 0 1.864740 2.222607 0.050455 9 8 0 1.864969 -2.222312 0.050727 10 6 0 -0.930270 -0.719003 1.413354 11 6 0 -1.479054 -1.387531 0.370769 12 6 0 -2.488885 -0.761923 -0.521385 13 6 0 -2.489154 0.760996 -0.521782 14 6 0 -1.480014 1.387381 0.370604 15 6 0 -0.930862 0.719354 1.413310 16 1 0 -0.358491 -1.238141 2.198099 17 1 0 -1.317557 -2.468842 0.236096 18 1 0 -2.385859 -1.145305 -1.571175 19 1 0 -2.385661 1.143884 -1.571709 20 1 0 -1.319283 2.468798 0.235866 21 1 0 -0.359633 1.239004 2.198115 22 1 0 -3.494668 1.119027 -0.156821 23 1 0 -3.494057 -1.120120 -0.155639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409516 0.000000 3 C 2.276533 1.409528 0.000000 4 C 2.307708 2.351882 1.492030 0.000000 5 C 1.492048 2.351869 2.307676 1.361395 0.000000 6 H 3.375794 3.372407 2.261944 1.090552 2.223621 7 H 2.261974 3.372395 3.375751 2.223606 1.090556 8 O 3.406391 2.239535 1.218411 2.505813 3.511456 9 O 1.218415 2.239538 3.406402 3.511493 2.505838 10 C 2.904986 3.314807 3.422397 3.144941 2.816585 11 C 2.963648 3.822133 3.885938 3.102286 2.417970 12 C 3.921022 4.690948 4.340828 3.181278 2.836654 13 C 4.340731 4.691067 3.921271 2.836686 3.181109 14 C 3.886475 3.822841 2.964396 2.418431 3.102694 15 C 3.422896 3.315330 2.905364 2.816762 3.145313 16 H 3.029006 3.372135 3.848734 3.893885 3.433827 17 H 3.071446 4.199346 4.546910 3.786565 2.759756 18 H 4.010882 4.947087 4.615290 3.261780 2.742521 19 H 4.614622 4.946694 4.010689 2.742045 3.260982 20 H 4.547785 4.200514 3.072712 2.760527 3.787196 21 H 3.849660 3.373162 3.029712 3.434181 3.894506 22 H 5.396017 5.697881 4.901129 3.923024 4.293934 23 H 4.900686 5.697487 5.395903 4.294030 3.922973 6 7 8 9 10 6 H 0.000000 7 H 2.758309 0.000000 8 O 2.925650 4.562870 0.000000 9 O 4.562925 2.925700 4.444919 0.000000 10 C 3.852391 3.297761 4.280496 3.453991 0.000000 11 C 3.687210 2.437631 4.931192 3.461470 1.354650 12 C 3.312905 2.602616 5.309282 4.627753 2.484822 13 C 2.602604 3.312579 4.628192 5.309075 2.892277 14 C 2.437784 3.687471 3.462294 4.931644 2.413794 15 C 3.297659 3.852757 3.454350 4.280970 1.438358 16 H 4.738719 3.952926 4.640249 3.244006 1.101027 17 H 4.453468 2.492914 5.671964 3.197439 2.144263 18 H 3.292245 2.126507 5.660399 4.675473 3.347818 19 H 2.126132 3.291227 4.675572 5.659632 3.807770 20 H 2.493304 4.453861 3.198904 5.672763 3.420509 21 H 3.952887 4.739298 3.244650 4.641211 2.185239 22 H 3.597656 4.372468 5.475775 6.319282 3.524193 23 H 4.372821 3.597832 6.319257 5.475087 3.032431 11 12 13 14 15 11 C 0.000000 12 C 1.485625 0.000000 13 C 2.536359 1.522919 0.000000 14 C 2.774912 2.536330 1.485622 0.000000 15 C 2.413787 2.892172 2.484871 1.354645 0.000000 16 H 2.148747 3.487256 3.991745 3.389825 2.185244 17 H 1.101568 2.204395 3.518362 3.861986 3.420520 18 H 2.156876 1.122344 2.178504 3.317462 3.808033 19 H 3.317110 2.178517 1.122347 2.156865 3.347686 20 H 3.861994 3.518374 2.204363 1.101568 2.144247 21 H 3.389836 3.991630 3.487290 2.148736 1.101027 22 H 3.259429 2.163903 1.128025 2.099767 3.032845 23 H 2.099727 1.128028 2.163906 3.258967 3.523526 16 17 18 19 20 16 H 0.000000 17 H 2.506768 0.000000 18 H 4.280919 2.481783 0.000000 19 H 4.898460 4.178612 2.289189 0.000000 20 H 4.302891 4.937640 4.179081 2.481912 0.000000 21 H 2.477146 4.302937 4.898783 4.280819 2.506740 22 H 4.575750 4.215091 2.890856 1.797894 2.590055 23 H 3.922472 2.590301 1.797910 2.891282 4.214647 21 22 23 21 H 0.000000 22 H 3.922826 0.000000 23 H 4.574958 2.239147 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): 1.2364760 0.8371611 0.6403508 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 466.2672328201 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) = -0.663196641605E-01 A.U. after 12 cycles Convg = 0.8948D-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=2.56D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.47D-03 Max=1.02D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.11D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.78D-05 Max=1.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.40D-06 Max=3.40D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.58D-07 Max=1.10D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.94D-07 Max=2.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.99 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 0.003537134 0.000226416 -0.002193846 2 8 0.000830129 0.000001625 0.003298954 3 6 0.003537079 -0.000223126 -0.002185397 4 6 0.008667195 -0.000571165 -0.009353686 5 6 0.008668793 0.000575504 -0.009359575 6 1 0.000116070 0.000074272 0.000110157 7 1 0.000115685 -0.000073848 0.000110070 8 8 -0.000283116 0.000479962 0.001106347 9 8 -0.000286840 -0.000474161 0.001102545 10 6 0.000136931 -0.000734207 -0.000372184 11 6 -0.009906092 -0.002572071 0.007789248 12 6 -0.001986118 -0.000035028 0.001171704 13 6 -0.001982106 0.000030125 0.001174210 14 6 -0.009890735 0.002562426 0.007772840 15 6 0.000144859 0.000734315 -0.000378742 16 1 0.000454181 0.000093684 -0.000282379 17 1 -0.001295482 -0.000304918 0.000917009 18 1 0.000554751 0.000057838 0.000174790 19 1 0.000553381 -0.000057592 0.000175238 20 1 -0.001294506 0.000303767 0.000915535 21 1 0.000455074 -0.000093222 -0.000282960 22 1 -0.000422442 -0.000054817 -0.000703841 23 1 -0.000423825 0.000054222 -0.000706035 ------------------------------------------------------------------- Cartesian Forces: Max 0.009906092 RMS 0.003242666 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81145 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410548 -1.137854 -0.265518 2 8 0 2.080123 0.000173 0.227927 3 6 0 1.410400 1.138079 -0.265621 4 6 0 0.292655 0.679767 -1.142191 5 6 0 0.292781 -0.679731 -1.142183 6 1 0 -0.278281 1.381108 -1.751285 7 1 0 -0.278005 -1.381158 -1.751325 8 8 0 1.864520 2.223109 0.051680 9 8 0 1.864745 -2.222808 0.051948 10 6 0 -0.930111 -0.720017 1.412813 11 6 0 -1.492772 -1.390841 0.381510 12 6 0 -2.491886 -0.761921 -0.519669 13 6 0 -2.492150 0.760987 -0.520063 14 6 0 -1.493712 1.390678 0.381324 15 6 0 -0.930692 0.720369 1.412760 16 1 0 -0.351240 -1.236903 2.193898 17 1 0 -1.339711 -2.473989 0.251767 18 1 0 -2.376669 -1.144399 -1.568719 19 1 0 -2.376491 1.142981 -1.569243 20 1 0 -1.341420 2.473927 0.251512 21 1 0 -0.352365 1.237774 2.193904 22 1 0 -3.502479 1.118556 -0.168244 23 1 0 -3.501893 -1.119662 -0.167093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409583 0.000000 3 C 2.275933 1.409592 0.000000 4 C 2.306943 2.352470 1.492573 0.000000 5 C 1.492589 2.352459 2.306916 1.359498 0.000000 6 H 3.377102 3.374364 2.262278 1.090341 2.223550 7 H 2.262306 3.374356 3.377066 2.223535 1.090344 8 O 3.406285 2.240311 1.218276 2.505592 3.510292 9 O 1.218279 2.240313 3.406294 3.510324 2.505615 10 C 2.910337 3.314232 3.427484 3.159525 2.832859 11 C 2.985282 3.837198 3.904179 3.129989 2.452655 12 C 3.928729 4.694993 4.347686 3.196822 2.854584 13 C 4.347579 4.695105 3.928974 2.854607 3.196646 14 C 3.904690 3.837882 2.986002 2.453080 3.130371 15 C 3.427974 3.314742 2.910696 2.833019 3.159889 16 H 3.026950 3.362577 3.846186 3.900989 3.443057 17 H 3.101090 4.221055 4.569226 3.814959 2.797765 18 H 4.005170 4.939735 4.609735 3.261104 2.742957 19 H 4.609075 4.939357 4.004996 2.742496 3.260318 20 H 4.570077 4.222200 3.102326 2.798503 3.815567 21 H 3.847106 3.363587 3.027630 3.443393 3.901604 22 H 5.407280 5.707292 4.913882 3.942608 4.311194 23 H 4.913460 5.706924 5.407191 4.311306 3.942575 6 7 8 9 10 6 H 0.000000 7 H 2.762266 0.000000 8 O 2.924251 4.564206 0.000000 9 O 4.564255 2.924302 4.445917 0.000000 10 C 3.853716 3.297593 4.280728 3.452760 0.000000 11 C 3.702364 2.454534 4.943767 3.474723 1.352841 12 C 3.318056 2.608007 5.311790 4.630462 2.485033 13 C 2.608002 3.317715 4.630903 5.311569 2.892983 14 C 2.454666 3.702595 3.475533 4.944189 2.415916 15 C 3.297483 3.854069 3.453111 4.281187 1.440386 16 H 4.735375 3.948538 4.633613 3.235822 1.101071 17 H 4.472205 2.516719 5.689452 3.220490 2.142946 18 H 3.288578 2.119856 5.652741 4.666810 3.340983 19 H 2.119512 3.287564 4.666931 5.651980 3.802031 20 H 2.517085 4.472571 3.221939 5.690223 3.423313 21 H 3.948487 4.735944 3.236447 4.634564 2.185598 22 H 3.601445 4.376294 5.483893 6.326159 3.535134 23 H 4.376664 3.601615 6.326165 5.483221 3.044648 11 12 13 14 15 11 C 0.000000 12 C 1.485225 0.000000 13 C 2.538100 1.522908 0.000000 14 C 2.781519 2.538074 1.485223 0.000000 15 C 2.415909 2.892887 2.485076 1.352836 0.000000 16 H 2.147450 3.488757 3.992574 3.390406 2.185602 17 H 1.101577 2.203134 3.519788 3.869903 3.423320 18 H 2.155319 1.122529 2.177961 3.317965 3.802292 19 H 3.317627 2.177974 1.122531 2.155311 3.340850 20 H 3.869914 3.519801 2.203105 1.101577 2.142932 21 H 3.390415 3.992469 3.488785 2.147441 1.101071 22 H 3.261629 2.163560 1.128006 2.100290 3.045031 23 H 2.100255 1.128008 2.163564 3.261189 3.534505 16 17 18 19 20 16 H 0.000000 17 H 2.505859 0.000000 18 H 4.274133 2.481383 0.000000 19 H 4.891495 4.180127 2.287380 0.000000 20 H 4.303903 4.947916 4.180582 2.481520 0.000000 21 H 2.474677 4.303944 4.891819 4.274032 2.505831 22 H 4.588923 4.214304 2.889593 1.797566 2.585227 23 H 3.938863 2.585475 1.797582 2.890001 4.213876 21 22 23 21 H 0.000000 22 H 3.939184 0.000000 23 H 4.588174 2.238218 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): 1.2330906 0.8332233 0.6384193 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 465.8118519460 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) = -0.683407215446E-01 A.U. after 12 cycles Convg = 0.7182D-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=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.22D-06 Max=3.43D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.32D-07 Max=8.13D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.55D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.52D-08 Max=2.41D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.21 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 0.003458486 0.000183861 -0.002222800 2 8 0.000726418 0.000001355 0.002995091 3 6 0.003458925 -0.000180902 -0.002216821 4 6 0.007854603 -0.000400070 -0.008263414 5 6 0.007854198 0.000403584 -0.008266148 6 1 0.000200439 0.000051463 -0.000020046 7 1 0.000200033 -0.000051156 -0.000019945 8 8 -0.000141005 0.000401817 0.001104792 9 8 -0.000143999 -0.000396935 0.001100523 10 6 0.000105514 -0.000518803 -0.000308545 11 6 -0.008894832 -0.002012458 0.006850868 12 6 -0.002159380 -0.000022827 0.001172394 13 6 -0.002156262 0.000018201 0.001174813 14 6 -0.008883281 0.002004764 0.006838532 15 6 0.000112901 0.000519255 -0.000313917 16 1 0.000355347 0.000065924 -0.000234075 17 1 -0.001257201 -0.000253530 0.000893308 18 1 0.000494825 0.000062801 0.000181127 19 1 0.000493806 -0.000062600 0.000181544 20 1 -0.001256273 0.000252477 0.000891948 21 1 0.000356330 -0.000065612 -0.000234674 22 1 -0.000389270 -0.000030614 -0.000641418 23 1 -0.000390324 0.000030005 -0.000643138 ------------------------------------------------------------------- Cartesian Forces: Max 0.008894832 RMS 0.002914510 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.07027 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416016 -1.137582 -0.269064 2 8 0 2.080991 0.000174 0.231362 3 6 0 1.415869 1.137811 -0.269160 4 6 0 0.304821 0.679012 -1.154766 5 6 0 0.304945 -0.678970 -1.154760 6 1 0 -0.274568 1.382606 -1.752895 7 1 0 -0.274300 -1.382652 -1.752931 8 8 0 1.864463 2.223574 0.053014 9 8 0 1.864685 -2.223267 0.053276 10 6 0 -0.930007 -0.720813 1.412329 11 6 0 -1.506429 -1.393684 0.391957 12 6 0 -2.495428 -0.761899 -0.517778 13 6 0 -2.495688 0.760959 -0.518168 14 6 0 -1.507353 1.393510 0.391753 15 6 0 -0.930577 0.721166 1.412268 16 1 0 -0.344992 -1.235959 2.190032 17 1 0 -1.363166 -2.478917 0.268386 18 1 0 -2.367695 -1.143381 -1.565953 19 1 0 -2.367534 1.141966 -1.566466 20 1 0 -1.364859 2.478836 0.268107 21 1 0 -0.346098 1.236835 2.190027 22 1 0 -3.510504 1.118418 -0.179598 23 1 0 -3.509939 -1.119537 -0.178474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409649 0.000000 3 C 2.275394 1.409656 0.000000 4 C 2.306347 2.353073 1.493058 0.000000 5 C 1.493071 2.353065 2.306325 1.357982 0.000000 6 H 3.378043 3.375953 2.262514 1.090181 2.223443 7 H 2.262540 3.375948 3.378014 2.223430 1.090184 8 O 3.406202 2.241026 1.218160 2.505371 3.509356 9 O 1.218162 2.241026 3.406208 3.509383 2.505393 10 C 2.916265 3.313702 3.432933 3.174002 2.849001 11 C 3.007194 3.852040 3.922418 3.157379 2.486810 12 C 3.937307 4.699530 4.355336 3.213000 2.873101 13 C 4.355219 4.699636 3.937550 2.873120 3.212816 14 C 3.922906 3.852704 3.007892 2.487208 3.157737 15 C 3.433412 3.314198 2.916608 2.849148 3.174355 16 H 3.026215 3.354073 3.844872 3.908585 3.452577 17 H 3.132393 4.243759 4.592681 3.844484 2.836855 18 H 3.999802 4.932430 4.604440 3.260756 2.743676 19 H 4.603785 4.932064 3.999645 2.743229 3.259978 20 H 4.593506 4.244880 3.133601 2.837563 3.845067 21 H 3.845781 3.355064 3.026868 3.452897 3.909190 22 H 5.419237 5.717008 4.927225 3.962415 4.328879 23 H 4.926820 5.716662 5.419172 4.329008 3.962395 6 7 8 9 10 6 H 0.000000 7 H 2.765258 0.000000 8 O 2.923010 4.565151 0.000000 9 O 4.565192 2.923059 4.446842 0.000000 10 C 3.856503 3.299524 4.280913 3.451768 0.000000 11 C 3.718287 2.473623 4.956041 3.488169 1.351361 12 C 3.325152 2.616170 5.314838 4.633819 2.485467 13 C 2.616174 3.324796 4.634264 5.314603 2.893756 14 C 2.473741 3.718490 3.488967 4.956439 2.417698 15 C 3.299410 3.856843 3.452108 4.281359 1.441979 16 H 4.733763 3.946324 4.627840 3.228494 1.101108 17 H 4.492436 2.544239 5.707661 3.245096 2.141766 18 H 3.285839 2.115304 5.645228 4.658443 3.334018 19 H 2.114987 3.284827 4.658582 5.644470 3.796005 20 H 2.544583 4.492772 3.246528 5.708405 3.425799 21 H 3.946264 4.734320 3.229095 4.628776 2.185898 22 H 3.607816 4.382208 5.492335 6.333541 3.546261 23 H 4.382595 3.607978 6.333575 5.491676 3.057071 11 12 13 14 15 11 C 0.000000 12 C 1.484887 0.000000 13 C 2.539576 1.522858 0.000000 14 C 2.787194 2.539553 1.484885 0.000000 15 C 2.417691 2.893669 2.485505 1.351357 0.000000 16 H 2.146366 3.490178 3.993434 3.391017 2.185901 17 H 1.101601 2.201868 3.521089 3.877073 3.425804 18 H 2.153565 1.122726 2.177326 3.317924 3.796267 19 H 3.317596 2.177339 1.122729 2.153557 3.333883 20 H 3.877085 3.521103 2.201841 1.101601 2.141754 21 H 3.391025 3.993340 3.490202 2.146357 1.101108 22 H 3.263993 2.163409 1.127944 2.101126 3.057428 23 H 2.101095 1.127947 2.163414 3.263574 3.545667 16 17 18 19 20 16 H 0.000000 17 H 2.504865 0.000000 18 H 4.267004 2.481437 0.000000 19 H 4.884310 4.181654 2.285347 0.000000 20 H 4.305070 4.957753 4.182094 2.481580 0.000000 21 H 2.472794 4.305107 4.884636 4.266901 2.504839 22 H 4.602032 4.213380 2.888552 1.797314 2.579722 23 H 3.954778 2.579967 1.797328 2.888945 4.212967 21 22 23 21 H 0.000000 22 H 3.955074 0.000000 23 H 4.601323 2.237955 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): 1.2298129 0.8291123 0.6364133 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 465.3448044274 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) = -0.701619288085E-01 A.U. after 12 cycles Convg = 0.5944D-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=2.55D-01 Max=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.03D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.96D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.19D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 62 RMS=1.07D-06 Max=1.29D-05 LinEq1: Iter= 8 NonCon= 22 RMS=1.76D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.33D-08 Max=1.94D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=2.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.54 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 0.003291530 0.000139686 -0.002133641 2 8 0.000670360 0.000001147 0.002617204 3 6 0.003292389 -0.000137047 -0.002129793 4 6 0.007112713 -0.000287745 -0.007277214 5 6 0.007111167 0.000290684 -0.007277782 6 1 0.000252247 0.000032941 -0.000109156 7 1 0.000251829 -0.000032716 -0.000108896 8 8 0.000019196 0.000320275 0.001063414 9 8 0.000016909 -0.000316318 0.001058904 10 6 0.000027825 -0.000371223 -0.000266342 11 6 -0.007961007 -0.001552038 0.006009283 12 6 -0.002249469 -0.000013912 0.001148812 13 6 -0.002247137 0.000009712 0.001151075 14 6 -0.007952353 0.001545845 0.006000045 15 6 0.000034485 0.000371844 -0.000270733 16 1 0.000272620 0.000044933 -0.000193408 17 1 -0.001181336 -0.000198853 0.000841142 18 1 0.000426507 0.000061799 0.000183662 19 1 0.000425761 -0.000061633 0.000184045 20 1 -0.001180501 0.000197937 0.000839938 21 1 0.000273620 -0.000044731 -0.000194007 22 1 -0.000353282 -0.000014652 -0.000567611 23 1 -0.000354071 0.000014065 -0.000568940 ------------------------------------------------------------------- Cartesian Forces: Max 0.007961007 RMS 0.002611313 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 2.32911 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421749 -1.137349 -0.272785 2 8 0 2.081916 0.000176 0.234656 3 6 0 1.421605 1.137583 -0.272875 4 6 0 0.317082 0.678393 -1.167115 5 6 0 0.317202 -0.678346 -1.167109 6 1 0 -0.269375 1.383684 -1.756073 7 1 0 -0.269116 -1.383726 -1.756103 8 8 0 1.864622 2.223988 0.054424 9 8 0 1.864841 -2.223676 0.054681 10 6 0 -0.930053 -0.721446 1.411886 11 6 0 -1.520045 -1.396108 0.402140 12 6 0 -2.499478 -0.761863 -0.515720 13 6 0 -2.499734 0.760916 -0.516105 14 6 0 -1.520955 1.395924 0.401922 15 6 0 -0.930611 0.721800 1.411817 16 1 0 -0.339680 -1.235255 2.186462 17 1 0 -1.387404 -2.483496 0.285565 18 1 0 -2.359164 -1.142326 -1.562872 19 1 0 -2.359017 1.140913 -1.563374 20 1 0 -1.389082 2.483397 0.285263 21 1 0 -0.340765 1.236134 2.186445 22 1 0 -3.518677 1.118521 -0.190639 23 1 0 -3.518130 -1.119653 -0.189538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409709 0.000000 3 C 2.274932 1.409714 0.000000 4 C 2.305870 2.353631 1.493483 0.000000 5 C 1.493494 2.353625 2.305853 1.356739 0.000000 6 H 3.378706 3.377228 2.262709 1.090064 2.223268 7 H 2.262733 3.377226 3.378683 2.223256 1.090066 8 O 3.406140 2.241660 1.218057 2.505175 3.508588 9 O 1.218060 2.241658 3.406144 3.508610 2.505195 10 C 2.922681 3.313392 3.438706 3.188438 2.865086 11 C 3.029296 3.866753 3.940626 3.184517 2.520556 12 C 3.946648 4.704565 4.363686 3.229808 2.892225 13 C 4.363559 4.704666 3.946889 2.892243 3.229614 14 C 3.941093 3.867399 3.029975 2.520934 3.184851 15 C 3.439174 3.313876 2.923009 2.865224 3.188778 16 H 3.026568 3.346635 3.844583 3.916613 3.462381 17 H 3.164682 4.267014 4.616774 3.874673 2.876545 18 H 3.994953 4.925404 4.599596 3.260970 2.744966 19 H 4.598945 4.925046 3.994809 2.744531 3.260196 20 H 4.617574 4.268111 3.165863 2.877227 3.875230 21 H 3.845477 3.347605 3.027196 3.462687 3.917203 22 H 5.431713 5.726972 4.941003 3.982494 4.346975 23 H 4.940612 5.726646 5.431670 4.347122 3.982482 6 7 8 9 10 6 H 0.000000 7 H 2.767411 0.000000 8 O 2.921977 4.565791 0.000000 9 O 4.565825 2.922024 4.447664 0.000000 10 C 3.860574 3.303271 4.281178 3.451106 0.000000 11 C 3.734877 2.494592 4.968095 3.501864 1.350128 12 C 3.333948 2.626742 5.318433 4.637837 2.486039 13 C 2.626759 3.333577 4.638284 5.318186 2.894554 14 C 2.494703 3.735054 3.502652 4.968471 2.419184 15 C 3.303158 3.860898 3.451436 4.281612 1.443247 16 H 4.733642 3.945990 4.622866 3.222015 1.101139 17 H 4.513686 2.574582 5.726212 3.270767 2.140698 18 H 3.284094 2.112797 5.638092 4.650592 3.326962 19 H 2.112504 3.283083 4.650747 5.637334 3.789788 20 H 2.574910 4.513993 3.272181 5.726929 3.427974 21 H 3.945924 4.734183 3.222591 4.623787 2.186167 22 H 3.616471 4.389939 5.501092 6.341351 3.557322 23 H 4.390346 3.616621 6.341408 5.500444 3.069409 11 12 13 14 15 11 C 0.000000 12 C 1.484595 0.000000 13 C 2.540811 1.522779 0.000000 14 C 2.792032 2.540791 1.484593 0.000000 15 C 2.419177 2.894477 2.486073 1.350125 0.000000 16 H 2.145446 3.491506 3.994296 3.391621 2.186170 17 H 1.101633 2.200633 3.522238 3.883462 3.427977 18 H 2.151697 1.122928 2.176651 3.317487 3.790053 19 H 3.317167 2.176664 1.122930 2.151690 3.326825 20 H 3.883474 3.522253 2.200609 1.101634 2.140687 21 H 3.391629 3.994212 3.491527 2.145438 1.101139 22 H 3.266386 2.163398 1.127854 2.102135 3.069745 23 H 2.102107 1.127856 2.163403 3.265985 3.556760 16 17 18 19 20 16 H 0.000000 17 H 2.503846 0.000000 18 H 4.259631 2.481889 0.000000 19 H 4.877004 4.183175 2.283239 0.000000 20 H 4.306294 4.966893 4.183602 2.482035 0.000000 21 H 2.471389 4.306327 4.877334 4.259525 2.503823 22 H 4.614855 4.212318 2.887720 1.797141 2.573819 23 H 3.970049 2.574060 1.797154 2.888100 4.211917 21 22 23 21 H 0.000000 22 H 3.970326 0.000000 23 H 4.614183 2.238174 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): 1.2266557 0.8248320 0.6343290 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 464.8679527021 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) = -0.717980126018E-01 A.U. after 12 cycles Convg = 0.5098D-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=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.33D-05 Max=1.79D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.72D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.12D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 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 0.003075341 0.000100089 -0.001974143 2 8 0.000658644 0.000000992 0.002215584 3 6 0.003076496 -0.000097757 -0.001971982 4 6 0.006452932 -0.000211388 -0.006416337 5 6 0.006450791 0.000213904 -0.006415517 6 1 0.000282878 0.000018875 -0.000169206 7 1 0.000282452 -0.000018703 -0.000168827 8 8 0.000182920 0.000242331 0.000996200 9 8 0.000181251 -0.000239208 0.000991660 10 6 -0.000085327 -0.000270347 -0.000231339 11 6 -0.007124498 -0.001192655 0.005273159 12 6 -0.002278959 -0.000009339 0.001115767 13 6 -0.002277270 0.000005638 0.001117813 14 6 -0.007118024 0.001187612 0.005266229 15 6 -0.000079491 0.000270997 -0.000234945 16 1 0.000205726 0.000030350 -0.000160535 17 1 -0.001085096 -0.000148519 0.000773540 18 1 0.000357998 0.000057221 0.000183074 19 1 0.000357459 -0.000057079 0.000183420 20 1 -0.001084370 0.000147748 0.000772507 21 1 0.000206679 -0.000030221 -0.000161111 22 1 -0.000318973 -0.000005455 -0.000491998 23 1 -0.000319562 0.000004914 -0.000493014 ------------------------------------------------------------------- Cartesian Forces: Max 0.007124498 RMS 0.002339973 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 2.58795 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427676 -1.137158 -0.276573 2 8 0 2.082956 0.000177 0.237725 3 6 0 1.427534 1.137396 -0.276660 4 6 0 0.329475 0.677874 -1.179274 5 6 0 0.329591 -0.677823 -1.179265 6 1 0 -0.262872 1.384404 -1.760651 7 1 0 -0.262624 -1.384443 -1.760671 8 8 0 1.865041 2.224339 0.055883 9 8 0 1.865258 -2.224023 0.056132 10 6 0 -0.930345 -0.721956 1.411484 11 6 0 -1.533632 -1.398175 0.412083 12 6 0 -2.504005 -0.761819 -0.513492 13 6 0 -2.504258 0.760865 -0.513874 14 6 0 -1.534531 1.397982 0.411852 15 6 0 -0.930892 0.722311 1.411409 16 1 0 -0.335236 -1.234729 2.183153 17 1 0 -1.411993 -2.487658 0.302987 18 1 0 -2.351233 -1.141285 -1.559476 19 1 0 -2.351097 1.139874 -1.559968 20 1 0 -1.413655 2.487541 0.302662 21 1 0 -0.336299 1.235612 2.183123 22 1 0 -3.526967 1.118780 -0.201193 23 1 0 -3.526436 -1.119925 -0.200113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409761 0.000000 3 C 2.274554 1.409765 0.000000 4 C 2.305484 2.354114 1.493856 0.000000 5 C 1.493865 2.354110 2.305470 1.355697 0.000000 6 H 3.379160 3.378240 2.262900 1.089982 2.223017 7 H 2.262921 3.378240 3.379141 2.223006 1.089984 8 O 3.406094 2.242197 1.217966 2.505021 3.507954 9 O 1.217968 2.242195 3.406096 3.507972 2.505038 10 C 2.929538 3.313483 3.444795 3.202920 2.881209 11 C 3.051512 3.881430 3.958787 3.211473 2.553996 12 C 3.956656 4.710114 4.372654 3.247243 2.911971 13 C 4.372518 4.710210 3.956897 2.911990 3.247040 14 C 3.959234 3.882060 3.052177 2.554360 3.211786 15 C 3.445251 3.313955 2.929855 2.881343 3.203246 16 H 3.027810 3.340260 3.845129 3.925023 3.472462 17 H 3.197414 4.290484 4.641112 3.905176 2.916451 18 H 3.990741 4.918831 4.595333 3.261915 2.747030 19 H 4.594682 4.918479 3.990606 2.746605 3.261142 20 H 4.641887 4.291560 3.198572 2.917110 3.905706 21 H 3.846004 3.341208 3.028413 3.472757 3.925595 22 H 5.444578 5.737174 4.955111 4.002897 4.365484 23 H 4.954732 5.736864 5.444554 4.365648 4.002891 6 7 8 9 10 6 H 0.000000 7 H 2.768848 0.000000 8 O 2.921181 4.566195 0.000000 9 O 4.566223 2.921224 4.448362 0.000000 10 C 3.865839 3.308672 4.281645 3.450881 0.000000 11 C 3.752113 2.517242 4.980006 3.515847 1.349086 12 C 3.344302 2.639489 5.322583 4.642518 2.486670 13 C 2.639520 3.343916 4.642968 5.322324 2.895335 14 C 2.517354 3.752265 3.516628 4.980364 2.420421 15 C 3.308562 3.866146 3.451200 4.282069 1.444266 16 H 4.734838 3.947333 4.618620 3.216379 1.101164 17 H 4.535631 2.607070 5.744817 3.297092 2.139733 18 H 3.283417 2.112319 5.631498 4.643416 3.319844 19 H 2.112049 3.282404 4.643583 5.630740 3.783447 20 H 2.607388 4.535910 3.298488 5.745510 3.429860 21 H 3.947263 4.735360 3.216928 4.619526 2.186410 22 H 3.627228 4.399322 5.510182 6.349539 3.568121 23 H 4.399749 3.627365 6.349618 5.509542 3.081446 11 12 13 14 15 11 C 0.000000 12 C 1.484339 0.000000 13 C 2.541843 1.522684 0.000000 14 C 2.796157 2.541826 1.484337 0.000000 15 C 2.420415 2.895267 2.486701 1.349083 0.000000 16 H 2.144658 3.492720 3.995122 3.392194 2.186412 17 H 1.101668 2.199466 3.523238 3.889096 3.429863 18 H 2.149769 1.123127 2.175977 3.316777 3.783717 19 H 3.316463 2.175989 1.123129 2.149762 3.319702 20 H 3.889107 3.523253 2.199444 1.101668 2.139724 21 H 3.392201 3.995049 3.492739 2.144651 1.101164 22 H 3.268724 2.163478 1.127744 2.103231 3.081766 23 H 2.103205 1.127746 2.163484 3.268339 3.567587 16 17 18 19 20 16 H 0.000000 17 H 2.502851 0.000000 18 H 4.252087 2.482672 0.000000 19 H 4.869639 4.184675 2.281159 0.000000 20 H 4.307496 4.975199 4.185091 2.482820 0.000000 21 H 2.470341 4.307525 4.869974 4.251978 2.502830 22 H 4.627230 4.211141 2.887071 1.797049 2.567774 23 H 3.984581 2.568009 1.797060 2.887441 4.210752 21 22 23 21 H 0.000000 22 H 3.984844 0.000000 23 H 4.626591 2.238706 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): 1.2236198 0.8203834 0.6321610 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 464.3819037444 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) = -0.732674669729E-01 A.U. after 12 cycles Convg = 0.4677D-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=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=5.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.68D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=2.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.36D-06 Max=6.51D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.58D-07 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.57D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.46 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 0.002841746 0.000068024 -0.001785665 2 8 0.000679521 0.000000863 0.001827080 3 6 0.002843091 -0.000065973 -0.001784712 4 6 0.005873141 -0.000157643 -0.005677889 5 6 0.005870758 0.000159823 -0.005676252 6 1 0.000300582 0.000008861 -0.000209890 7 1 0.000300156 -0.000008722 -0.000209436 8 8 0.000337657 0.000171893 0.000914630 9 8 0.000336507 -0.000169463 0.000910251 10 6 -0.000221513 -0.000200874 -0.000194471 11 6 -0.006385574 -0.000920198 0.004637289 12 6 -0.002266881 -0.000008258 0.001081453 13 6 -0.002265673 0.000005076 0.001083233 14 6 -0.006380717 0.000916043 0.004632055 15 6 -0.000216547 0.000201462 -0.000197433 16 1 0.000151962 0.000020882 -0.000133969 17 1 -0.000981645 -0.000106210 0.000700273 18 1 0.000294464 0.000051227 0.000180095 19 1 0.000294078 -0.000051103 0.000180404 20 1 -0.000981030 0.000105572 0.000699409 21 1 0.000152827 -0.000020800 -0.000134502 22 1 -0.000288232 -0.000000679 -0.000420589 23 1 -0.000288675 0.000000198 -0.000421361 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385574 RMS 0.002101789 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 2.84680 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433742 -1.137006 -0.280358 2 8 0 2.084165 0.000179 0.240512 3 6 0 1.433603 1.137248 -0.280444 4 6 0 0.342023 0.677434 -1.191272 5 6 0 0.342134 -0.677378 -1.191259 6 1 0 -0.255163 1.384824 -1.766522 7 1 0 -0.254927 -1.384861 -1.766529 8 8 0 1.865752 2.224620 0.057361 9 8 0 1.865968 -2.224301 0.057603 10 6 0 -0.930978 -0.722369 1.411145 11 6 0 -1.547189 -1.399945 0.421798 12 6 0 -2.508979 -0.761773 -0.511089 13 6 0 -2.509230 0.760812 -0.511467 14 6 0 -1.548079 1.399743 0.421557 15 6 0 -0.931516 0.722725 1.411063 16 1 0 -0.331617 -1.234326 2.180088 17 1 0 -1.436588 -2.491379 0.320401 18 1 0 -2.343999 -1.140285 -1.555772 19 1 0 -2.343871 1.138876 -1.556255 20 1 0 -1.438237 2.491245 0.320055 21 1 0 -0.332658 1.235211 2.180046 22 1 0 -3.535361 1.119135 -0.211150 23 1 0 -3.534841 -1.120294 -0.210086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409802 0.000000 3 C 2.274253 1.409806 0.000000 4 C 2.305169 2.354514 1.494183 0.000000 5 C 1.494191 2.354511 2.305159 1.354812 0.000000 6 H 3.379454 3.379036 2.263107 1.089929 2.222694 7 H 2.263126 3.379038 3.379440 2.222685 1.089931 8 O 3.406056 2.242630 1.217885 2.504919 3.507429 9 O 1.217887 2.242627 3.406057 3.507444 2.504935 10 C 2.936836 3.314143 3.451216 3.217538 2.897472 11 C 3.073778 3.896145 3.976885 3.238305 2.587199 12 C 3.967252 4.716189 4.382172 3.265299 2.932336 13 C 4.382027 4.716282 3.967494 2.932359 3.265086 14 C 3.977316 3.896762 3.074433 2.587554 3.238598 15 C 3.451659 3.314603 2.937144 2.897603 3.217849 16 H 3.029812 3.334960 3.846373 3.933788 3.482831 17 H 3.230176 4.313924 4.665399 3.935732 2.956276 18 H 3.987232 4.912833 4.591720 3.263690 2.749993 19 H 4.591069 4.912485 3.987106 2.749577 3.262916 20 H 4.666151 4.314980 3.231312 2.956915 3.936237 21 H 3.847229 3.335884 3.030393 3.483115 3.934341 22 H 5.457742 5.747619 4.969480 4.023661 4.384408 23 H 4.969109 5.747323 5.457736 4.384590 4.023657 6 7 8 9 10 6 H 0.000000 7 H 2.769685 0.000000 8 O 2.920631 4.566422 0.000000 9 O 4.566445 2.920670 4.448922 0.000000 10 C 3.872280 3.315653 4.282426 3.451200 0.000000 11 C 3.770015 2.541446 4.991839 3.530133 1.348196 12 C 3.356140 2.654264 5.327284 4.647855 2.487292 13 C 2.654311 3.355738 4.648308 5.327016 2.896056 14 C 2.541563 3.770144 3.530907 4.992182 2.421458 15 C 3.315550 3.872568 3.451508 4.282842 1.445094 16 H 4.737248 3.950231 4.615053 3.211599 1.101185 17 H 4.558066 2.641209 5.763271 3.323743 2.138869 18 H 3.283873 2.113873 5.625548 4.637013 3.312684 19 H 2.113623 3.282857 4.637190 5.624788 3.777030 20 H 2.641521 4.558317 3.325123 5.763942 3.431487 21 H 3.950162 4.737750 3.212121 4.615944 2.186622 22 H 3.639981 4.410266 5.519621 6.358077 3.578517 23 H 4.410714 3.640103 6.358175 5.518988 3.093030 11 12 13 14 15 11 C 0.000000 12 C 1.484110 0.000000 13 C 2.542711 1.522585 0.000000 14 C 2.799689 2.542698 1.484109 0.000000 15 C 2.421452 2.895997 2.487319 1.348194 0.000000 16 H 2.143975 3.493801 3.995879 3.392718 2.186625 17 H 1.101700 2.198394 3.524105 3.894034 3.431488 18 H 2.147816 1.123322 2.175326 3.315881 3.777305 19 H 3.315570 2.175338 1.123324 2.147808 3.312538 20 H 3.894045 3.524119 2.198375 1.101700 2.138861 21 H 3.392723 3.995814 3.493818 2.143969 1.101184 22 H 3.270965 2.163617 1.127621 2.104364 3.093335 23 H 2.104339 1.127623 2.163624 3.270594 3.578009 16 17 18 19 20 16 H 0.000000 17 H 2.501915 0.000000 18 H 4.244429 2.483722 0.000000 19 H 4.862254 4.186138 2.279161 0.000000 20 H 4.308620 4.982625 4.186543 2.483871 0.000000 21 H 2.469538 4.308645 4.862593 4.244314 2.501897 22 H 4.639048 4.209894 2.886578 1.797037 2.561794 23 H 3.998322 2.562023 1.797047 2.886941 4.209514 21 22 23 21 H 0.000000 22 H 3.998574 0.000000 23 H 4.638439 2.239429 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): 1.2206984 0.8157675 0.6299051 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 463.8866447722 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) = -0.745899558921E-01 A.U. after 12 cycles Convg = 0.4173D-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=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=6.94D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.02 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 0.002613160 0.000043900 -0.001597476 2 8 0.000718903 0.000000758 0.001474618 3 6 0.002614581 -0.000042108 -0.001597314 4 6 0.005366617 -0.000118725 -0.005049914 5 6 0.005364203 0.000120624 -0.005047877 6 1 0.000310486 0.000002187 -0.000237564 7 1 0.000310066 -0.000002071 -0.000237074 8 8 0.000474470 0.000111053 0.000826771 9 8 0.000473729 -0.000109170 0.000822698 10 6 -0.000368600 -0.000152308 -0.000150285 11 6 -0.005737366 -0.000715847 0.004091653 12 6 -0.002227173 -0.000009187 0.001048524 13 6 -0.002226300 0.000006498 0.001050016 14 6 -0.005733709 0.000712388 0.004087665 15 6 -0.000364479 0.000152786 -0.000152710 16 1 0.000108182 0.000015013 -0.000111762 17 1 -0.000879763 -0.000072758 0.000627767 18 1 0.000238430 0.000045222 0.000175364 19 1 0.000238159 -0.000045113 0.000175637 20 1 -0.000879252 0.000072234 0.000627058 21 1 0.000108931 -0.000014961 -0.000112236 22 1 -0.000261468 0.000001651 -0.000356489 23 1 -0.000261807 -0.000002068 -0.000357071 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737366 RMS 0.001895444 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 3.10564 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439914 -1.136887 -0.284100 2 8 0 2.085582 0.000180 0.242987 3 6 0 1.439778 1.137133 -0.284186 4 6 0 0.354734 0.677057 -1.203133 5 6 0 0.354839 -0.676997 -1.203114 6 1 0 -0.246314 1.384999 -1.773607 7 1 0 -0.246090 -1.385033 -1.773600 8 8 0 1.866771 2.224829 0.058832 9 8 0 1.866986 -2.224506 0.059067 10 6 0 -0.932038 -0.722707 1.410901 11 6 0 -1.560701 -1.401470 0.431292 12 6 0 -2.514367 -0.761730 -0.508509 13 6 0 -2.514616 0.760763 -0.508883 14 6 0 -1.561584 1.401260 0.431043 15 6 0 -0.932567 0.723065 1.410814 16 1 0 -0.328811 -1.234002 2.177280 17 1 0 -1.460928 -2.494665 0.337617 18 1 0 -2.337507 -1.139335 -1.551778 19 1 0 -2.337387 1.137927 -1.552252 20 1 0 -1.462565 2.494514 0.337253 21 1 0 -0.329830 1.234889 2.177225 22 1 0 -3.543843 1.119549 -0.220446 23 1 0 -3.543335 -1.120720 -0.219396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409833 0.000000 3 C 2.274021 1.409836 0.000000 4 C 2.304914 2.354837 1.494474 0.000000 5 C 1.494481 2.354835 2.304906 1.354053 0.000000 6 H 3.379631 3.379662 2.263343 1.089900 2.222312 7 H 2.263359 3.379664 3.379619 2.222304 1.089901 8 O 3.406016 2.242956 1.217812 2.504877 3.506998 9 O 1.217813 2.242953 3.406017 3.507010 2.504890 10 C 2.944611 3.315513 3.458011 3.232382 2.913970 11 C 3.096043 3.910942 3.994909 3.265044 2.620199 12 C 3.978372 4.722794 4.392182 3.283953 2.953303 13 C 4.392029 4.722883 3.978616 2.953331 3.283730 14 C 3.995323 3.911548 3.096690 2.620548 3.265317 15 C 3.458442 3.315962 2.944911 2.914100 3.232678 16 H 3.032525 3.330764 3.848247 3.942913 3.493522 17 H 3.262664 4.337158 4.689424 3.966151 2.995794 18 H 3.984460 4.907483 4.588789 3.266343 2.753916 19 H 4.588136 4.907138 3.984340 2.753507 3.265566 20 H 4.690154 4.338195 3.263781 2.996417 3.966632 21 H 3.849083 3.331667 3.033087 3.493798 3.943447 22 H 5.471142 5.758315 4.984060 4.044796 4.403741 23 H 4.983696 5.758031 5.471153 4.403940 4.044794 6 7 8 9 10 6 H 0.000000 7 H 2.770032 0.000000 8 O 2.920321 4.566518 0.000000 9 O 4.566537 2.920355 4.449335 0.000000 10 C 3.879914 3.324191 4.283619 3.452158 0.000000 11 C 3.788615 2.567104 5.003632 3.544712 1.347431 12 C 3.369418 2.670963 5.332521 4.653828 2.487854 13 C 2.671028 3.369000 4.654283 5.332245 2.896689 14 C 2.567231 3.788720 3.545479 5.003962 2.422331 15 C 3.324099 3.880183 3.452455 4.284027 1.445772 16 H 4.740831 3.954630 4.612148 3.207716 1.101201 17 H 4.580867 2.676631 5.781429 3.350461 2.138106 18 H 3.285507 2.117451 5.620286 4.631434 3.305509 19 H 2.117221 3.284485 4.631618 5.619524 3.770575 20 H 2.676942 4.581091 3.351825 5.782080 3.432884 21 H 3.954564 4.741310 3.208212 4.613027 2.186799 22 H 3.654650 4.422713 5.529411 6.366938 3.588415 23 H 4.423183 3.654756 6.367052 5.528785 3.104054 11 12 13 14 15 11 C 0.000000 12 C 1.483904 0.000000 13 C 2.543449 1.522493 0.000000 14 C 2.802731 2.543438 1.483903 0.000000 15 C 2.422326 2.896637 2.487879 1.347429 0.000000 16 H 2.143379 3.494733 3.996537 3.393182 2.186802 17 H 1.101728 2.197436 3.524859 3.898345 3.432885 18 H 2.145859 1.123511 2.174711 3.314854 3.770855 19 H 3.314547 2.174722 1.123513 2.145849 3.305358 20 H 3.898354 3.524872 2.197419 1.101728 2.138099 21 H 3.393187 3.996480 3.494748 2.143373 1.101200 22 H 3.273095 2.163795 1.127489 2.105505 3.104348 23 H 2.105481 1.127491 2.163803 3.272735 3.587929 16 17 18 19 20 16 H 0.000000 17 H 2.501063 0.000000 18 H 4.236708 2.484980 0.000000 19 H 4.854877 4.187542 2.277262 0.000000 20 H 4.309633 4.989179 4.187938 2.485129 0.000000 21 H 2.468892 4.309654 4.855221 4.236588 2.501048 22 H 4.650240 4.208623 2.886217 1.797103 2.556028 23 H 4.011241 2.556249 1.797112 2.886573 4.208251 21 22 23 21 H 0.000000 22 H 4.011485 0.000000 23 H 4.649656 2.240269 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): 1.2178795 0.8109880 0.6275596 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 463.3819854747 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) = -0.757847386914E-01 A.U. after 12 cycles Convg = 0.4231D-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=2.53D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=4.85D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.39D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.16D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.64 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 0.002402703 0.000026741 -0.001426469 2 8 0.000764312 0.000000662 0.001169266 3 6 0.002404111 -0.000025184 -0.001426766 4 6 0.004925657 -0.000089941 -0.004518378 5 6 0.004923336 0.000091600 -0.004516219 6 1 0.000315542 -0.000001950 -0.000256006 7 1 0.000315132 0.000002052 -0.000255510 8 8 0.000588366 0.000060779 0.000737520 9 8 0.000587934 -0.000059308 0.000733851 10 6 -0.000516452 -0.000117654 -0.000096107 11 6 -0.005171012 -0.000561923 0.003625352 12 6 -0.002169196 -0.000010800 0.001016546 13 6 -0.002168536 0.000008555 0.001017752 14 6 -0.005168239 0.000559020 0.003622284 15 6 -0.000513115 0.000118004 -0.000098069 16 1 0.000071777 0.000011434 -0.000092248 17 1 -0.000784524 -0.000047421 0.000559745 18 1 0.000190579 0.000039839 0.000169379 19 1 0.000190394 -0.000039745 0.000169616 20 1 -0.000784106 0.000046992 0.000559173 21 1 0.000072403 -0.000011400 -0.000092653 22 1 -0.000238398 0.000002781 -0.000300813 23 1 -0.000238667 -0.000003133 -0.000301246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171012 RMS 0.001718316 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 3.36448 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446171 -1.136797 -0.287785 2 8 0 2.087232 0.000181 0.245138 3 6 0 1.446039 1.137047 -0.287872 4 6 0 0.367605 0.676732 -1.214870 5 6 0 0.367703 -0.676668 -1.214845 6 1 0 -0.236381 1.384980 -1.781833 7 1 0 -0.236170 -1.385011 -1.781810 8 8 0 1.868100 2.224965 0.060270 9 8 0 1.868314 -2.224640 0.060498 10 6 0 -0.933596 -0.722985 1.410801 11 6 0 -1.574143 -1.402789 0.440567 12 6 0 -2.520130 -0.761691 -0.505754 13 6 0 -2.520378 0.760719 -0.506125 14 6 0 -1.575019 1.402572 0.440310 15 6 0 -0.934116 0.723343 1.410709 16 1 0 -0.326830 -1.233727 2.174769 17 1 0 -1.484817 -2.497533 0.354494 18 1 0 -2.331771 -1.138434 -1.547519 19 1 0 -2.331655 1.137028 -1.547984 20 1 0 -1.486443 2.497368 0.354113 21 1 0 -0.327830 1.234615 2.174704 22 1 0 -3.552399 1.119999 -0.229056 23 1 0 -3.551901 -1.121181 -0.228016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409853 0.000000 3 C 2.273843 1.409855 0.000000 4 C 2.304708 2.355093 1.494736 0.000000 5 C 1.494742 2.355092 2.304701 1.353400 0.000000 6 H 3.379722 3.380157 2.263609 1.089890 2.221888 7 H 2.263624 3.380159 3.379712 2.221881 1.089891 8 O 3.405966 2.243181 1.217746 2.504893 3.506648 9 O 1.217747 2.243178 3.405967 3.506658 2.504905 10 C 2.952918 3.317701 3.465238 3.247534 2.930792 11 C 3.118261 3.925836 4.012841 3.291696 2.653000 12 C 3.989957 4.729913 4.402633 3.303168 2.974831 13 C 4.402471 4.729998 3.990203 2.974864 3.302935 14 C 4.013241 3.926433 3.118902 2.653347 3.291952 15 C 3.465656 3.318142 2.953213 2.930924 3.247815 16 H 3.035968 3.327717 3.850745 3.952435 3.504594 17 H 3.294666 4.360054 4.713038 3.996290 3.034833 18 H 3.982434 4.902821 4.586542 3.269880 2.758815 19 H 4.585886 4.902476 3.982318 2.758413 3.269099 20 H 4.713747 4.361075 3.295766 3.035444 3.996748 21 H 3.851562 3.328600 3.036514 3.504864 3.952950 22 H 5.484732 5.769254 4.998814 4.066294 4.423460 23 H 4.998454 5.768982 5.484759 4.423675 4.066291 6 7 8 9 10 6 H 0.000000 7 H 2.769991 0.000000 8 O 2.920232 4.566524 0.000000 9 O 4.566539 2.920261 4.449605 0.000000 10 C 3.888770 3.334284 4.285305 3.453836 0.000000 11 C 3.807929 2.594118 5.015403 3.559551 1.346770 12 C 3.384093 2.689483 5.338264 4.660396 2.488327 13 C 2.689567 3.383657 4.660853 5.337981 2.897216 14 C 2.594259 3.808012 3.560313 5.015722 2.423070 15 C 3.334205 3.889019 3.454123 4.285707 1.446328 16 H 4.745577 3.960508 4.609921 3.204794 1.101213 17 H 4.603954 2.713046 5.799191 3.377039 2.137441 18 H 3.288339 2.123025 5.615723 4.626691 3.298355 19 H 2.122813 3.287311 4.626881 5.614958 3.764123 20 H 2.713361 4.604153 3.378388 5.799825 3.434079 21 H 3.960448 4.746035 3.205266 4.610788 2.186938 22 H 3.671145 4.436609 5.539537 6.376094 3.597756 23 H 4.437100 3.671233 6.376222 5.538916 3.114451 11 12 13 14 15 11 C 0.000000 12 C 1.483718 0.000000 13 C 2.544082 1.522411 0.000000 14 C 2.805362 2.544073 1.483718 0.000000 15 C 2.423066 2.897171 2.488348 1.346768 0.000000 16 H 2.142856 3.495509 3.997082 3.393582 2.186940 17 H 1.101750 2.196599 3.525516 3.902092 3.434080 18 H 2.143914 1.123694 2.174133 3.313736 3.764408 19 H 3.313431 2.174144 1.123696 2.143904 3.298198 20 H 3.902101 3.525528 2.196584 1.101750 2.137434 21 H 3.393586 3.997033 3.495524 2.142851 1.101213 22 H 3.275111 2.164001 1.127350 2.106640 3.114735 23 H 2.106616 1.127352 2.164009 3.274760 3.597289 16 17 18 19 20 16 H 0.000000 17 H 2.500309 0.000000 18 H 4.228983 2.486390 0.000000 19 H 4.847545 4.188865 2.275462 0.000000 20 H 4.310518 4.994902 4.189253 2.486540 0.000000 21 H 2.468343 4.310536 4.847895 4.228858 2.500295 22 H 4.660762 4.207370 2.885965 1.797241 2.550570 23 H 4.023323 2.550784 1.797249 2.886316 4.207005 21 22 23 21 H 0.000000 22 H 4.023561 0.000000 23 H 4.660201 2.241180 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): 1.2151475 0.8060522 0.6251265 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 462.8678173985 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) = -0.768696883541E-01 A.U. after 12 cycles Convg = 0.3551D-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=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.73D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.24D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-06 Max=1.00D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.31 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 0.002215974 0.000015025 -0.001279742 2 8 0.000806675 0.000000578 0.000913495 3 6 0.002217312 -0.000013676 -0.001280274 4 6 0.004542669 -0.000068292 -0.004069695 5 6 0.004540511 0.000069746 -0.004067590 6 1 0.000317432 -0.000004319 -0.000267487 7 1 0.000317038 0.000004409 -0.000267007 8 8 0.000677835 0.000021132 0.000649444 9 8 0.000677623 -0.000019965 0.000646224 10 6 -0.000657767 -0.000092241 -0.000031491 11 6 -0.004677345 -0.000444315 0.003227860 12 6 -0.002098974 -0.000012267 0.000984171 13 6 -0.002098430 0.000010403 0.000985109 14 6 -0.004675228 0.000441861 0.003225482 15 6 -0.000655120 0.000092466 -0.000033049 16 1 0.000040904 0.000009191 -0.000074311 17 1 -0.000698308 -0.000028838 0.000497986 18 1 0.000150549 0.000035218 0.000162524 19 1 0.000150432 -0.000035140 0.000162731 20 1 -0.000697968 0.000028483 0.000497528 21 1 0.000041411 -0.000009170 -0.000074645 22 1 -0.000218503 0.000003358 -0.000253473 23 1 -0.000218724 -0.000003650 -0.000253788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677345 RMS 0.001567114 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 3.62333 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452504 -1.136728 -0.291417 2 8 0 2.089122 0.000182 0.246974 3 6 0 1.452376 1.136981 -0.291506 4 6 0 0.380625 0.676452 -1.226495 5 6 0 0.380718 -0.676384 -1.226464 6 1 0 -0.225424 1.384815 -1.791118 7 1 0 -0.225226 -1.384844 -1.791079 8 8 0 1.869725 2.225035 0.061648 9 8 0 1.869939 -2.224707 0.061869 10 6 0 -0.935704 -0.723214 1.410899 11 6 0 -1.587485 -1.403931 0.449623 12 6 0 -2.526221 -0.761659 -0.502837 13 6 0 -2.526468 0.760683 -0.503206 14 6 0 -1.588355 1.403708 0.449360 15 6 0 -0.936217 0.723573 1.410803 16 1 0 -0.325701 -1.233481 2.172616 17 1 0 -1.508111 -2.500013 0.370928 18 1 0 -2.326777 -1.137578 -1.543027 19 1 0 -2.326664 1.136174 -1.543484 20 1 0 -1.509727 2.499834 0.370533 21 1 0 -0.326685 1.234371 2.172541 22 1 0 -3.561006 1.120472 -0.236981 23 1 0 -3.560517 -1.121665 -0.235949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409862 0.000000 3 C 2.273709 1.409864 0.000000 4 C 2.304543 2.355295 1.494972 0.000000 5 C 1.494977 2.355294 2.304537 1.352836 0.000000 6 H 3.379752 3.380554 2.263906 1.089895 2.221437 7 H 2.263919 3.380557 3.379745 2.221431 1.089896 8 O 3.405903 2.243312 1.217686 2.504963 3.506367 9 O 1.217687 2.243310 3.405904 3.506375 2.504973 10 C 2.961826 3.320783 3.472957 3.263071 2.948024 11 C 3.140394 3.940818 4.030665 3.318256 2.685594 12 C 4.001954 4.737512 4.413472 3.322891 2.996866 13 C 4.413303 4.737595 4.002202 2.996904 3.322648 14 C 4.031053 3.941406 3.141030 2.685940 3.318496 15 C 3.473364 3.321215 2.962118 2.948158 3.263338 16 H 3.040203 3.325868 3.853901 3.962411 3.516125 17 H 3.326032 4.382514 4.736141 4.026042 3.073265 18 H 3.981143 4.898854 4.584967 3.274282 2.764677 19 H 4.584307 4.898508 3.981029 2.764279 3.273497 20 H 4.736832 4.383520 3.327119 3.073866 4.026480 21 H 3.854700 3.326734 3.040735 3.516391 3.962908 22 H 5.498473 5.780416 5.013706 4.088123 4.443530 23 H 5.013351 5.780154 5.498515 4.443760 4.088120 6 7 8 9 10 6 H 0.000000 7 H 2.769659 0.000000 8 O 2.920336 4.566470 0.000000 9 O 4.566482 2.920360 4.449742 0.000000 10 C 3.898871 3.345922 4.287549 3.456298 0.000000 11 C 3.827955 2.622377 5.027149 3.574605 1.346197 12 C 3.400102 2.709706 5.344468 4.667508 2.488696 13 C 2.709809 3.399649 4.667965 5.344179 2.897633 14 C 2.622533 3.828017 3.575363 5.027459 2.423697 15 C 3.345858 3.899100 3.456577 4.287947 1.446786 16 H 4.751497 3.967857 4.608407 3.202908 1.101222 17 H 4.627269 2.750213 5.816486 3.403311 2.136868 18 H 3.292370 2.130537 5.611843 4.622766 3.291271 19 H 2.130342 3.291334 4.622959 5.611075 3.757721 20 H 2.750534 4.627444 3.404647 5.817105 3.435098 21 H 3.967806 4.751933 3.203358 4.609264 2.187039 22 H 3.689354 4.451883 5.549962 6.385507 3.606507 23 H 4.452397 3.689425 6.385647 5.549346 3.124182 11 12 13 14 15 11 C 0.000000 12 C 1.483550 0.000000 13 C 2.544627 1.522342 0.000000 14 C 2.807639 2.544619 1.483550 0.000000 15 C 2.423693 2.897593 2.488715 1.346195 0.000000 16 H 2.142395 3.496135 3.997510 3.393917 2.187041 17 H 1.101766 2.195880 3.526088 3.905333 3.435099 18 H 2.141998 1.123872 2.173591 3.312553 3.758012 19 H 3.312250 2.173601 1.123874 2.141985 3.291108 20 H 3.905341 3.526099 2.195867 1.101766 2.136862 21 H 3.393921 3.997467 3.496148 2.142391 1.101222 22 H 3.277015 2.164227 1.127206 2.107757 3.124458 23 H 2.107733 1.127209 2.164235 3.276672 3.606056 16 17 18 19 20 16 H 0.000000 17 H 2.499655 0.000000 18 H 4.221317 2.487905 0.000000 19 H 4.840302 4.190091 2.273752 0.000000 20 H 4.311272 4.999847 4.190471 2.488055 0.000000 21 H 2.467852 4.311287 4.840657 4.221185 2.499644 22 H 4.670595 4.206168 2.885805 1.797442 2.545478 23 H 4.034566 2.545686 1.797448 2.886152 4.205807 21 22 23 21 H 0.000000 22 H 4.034799 0.000000 23 H 4.670053 2.242137 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): 1.2124843 0.8009716 0.6226111 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 462.3442362431 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) = -0.778607368500E-01 A.U. after 12 cycles Convg = 0.2863D-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=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=4.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.15D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.81D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=2.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.22D-05 LinEq1: Iter= 7 NonCon= 55 RMS=1.01D-06 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.32D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=9.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.02 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 0.002053493 0.000007272 -0.001158060 2 8 0.000840479 0.000000501 0.000704437 3 6 0.002054719 -0.000006103 -0.001158669 4 6 0.004210349 -0.000051776 -0.003691378 5 6 0.004208399 0.000053055 -0.003689438 6 1 0.000317141 -0.000005558 -0.000273523 7 1 0.000316767 0.000005638 -0.000273078 8 8 0.000743956 -0.000008570 0.000563728 9 8 0.000743888 0.000009521 0.000560972 10 6 -0.000788046 -0.000073008 0.000042292 11 6 -0.004247323 -0.000352820 0.002889315 12 6 -0.002020411 -0.000013217 0.000950388 13 6 -0.002019914 0.000011673 0.000951083 14 6 -0.004245693 0.000350730 0.002887459 15 6 -0.000785991 0.000073121 0.000041085 16 1 0.000014347 0.000007678 -0.000057339 17 1 -0.000621750 -0.000015568 0.000443006 18 1 0.000117504 0.000031276 0.000155111 19 1 0.000117443 -0.000031214 0.000155290 20 1 -0.000621477 0.000015273 0.000442644 21 1 0.000014746 -0.000007667 -0.000057603 22 1 -0.000201218 0.000003671 -0.000213751 23 1 -0.000201409 -0.000003908 -0.000213971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247323 RMS 0.001438301 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 3.88217 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458908 -1.136675 -0.295007 2 8 0 2.091245 0.000184 0.248513 3 6 0 1.458783 1.136932 -0.295098 4 6 0 0.393782 0.676210 -1.238017 5 6 0 0.393869 -0.676138 -1.237981 6 1 0 -0.213508 1.384547 -1.801369 7 1 0 -0.213324 -1.384573 -1.801314 8 8 0 1.871626 2.225047 0.062942 9 8 0 1.871840 -2.224717 0.063156 10 6 0 -0.938399 -0.723402 1.411252 11 6 0 -1.600694 -1.404918 0.458464 12 6 0 -2.532590 -0.761633 -0.499777 13 6 0 -2.532835 0.760652 -0.500145 14 6 0 -1.601560 1.404688 0.458195 15 6 0 -0.938906 0.723762 1.411153 16 1 0 -0.325453 -1.233255 2.170892 17 1 0 -1.530706 -2.502134 0.386848 18 1 0 -2.322495 -1.136764 -1.538341 19 1 0 -2.322383 1.135362 -1.538790 20 1 0 -1.532314 2.501943 0.386441 21 1 0 -0.326424 1.234146 2.170808 22 1 0 -3.569636 1.120960 -0.244240 23 1 0 -3.569154 -1.122161 -0.243214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409862 0.000000 3 C 2.273607 1.409864 0.000000 4 C 2.304412 2.355454 1.495189 0.000000 5 C 1.495193 2.355453 2.304407 1.352348 0.000000 6 H 3.379743 3.380882 2.264227 1.089911 2.220976 7 H 2.264238 3.380885 3.379736 2.220970 1.089912 8 O 3.405825 2.243365 1.217632 2.505078 3.506143 9 O 1.217633 2.243363 3.405826 3.506150 2.505086 10 C 2.971396 3.324798 3.481230 3.279063 2.965739 11 C 3.162410 3.955857 4.048365 3.344709 2.717963 12 C 4.014304 4.745540 4.424647 3.343059 3.019340 13 C 4.424470 4.745621 4.014554 3.019383 3.342807 14 C 4.048741 3.956439 3.163043 2.718309 3.344934 15 C 3.481626 3.325224 2.971686 2.965877 3.279317 16 H 3.045313 3.325259 3.857771 3.972911 3.528203 17 H 3.356664 4.404459 4.758665 4.055331 3.110999 18 H 3.980564 4.895570 4.584039 3.279517 2.771466 19 H 4.583373 4.895222 3.980452 2.771072 3.278726 20 H 4.759340 4.405452 3.357740 3.111593 4.055751 21 H 3.858555 3.326110 3.045835 3.528467 3.973392 22 H 5.512326 5.791763 5.028702 4.110240 4.463905 23 H 5.028350 5.791509 5.512382 4.464150 4.110237 6 7 8 9 10 6 H 0.000000 7 H 2.769120 0.000000 8 O 2.920596 4.566380 0.000000 9 O 4.566390 2.920617 4.449765 0.000000 10 C 3.910224 3.359087 4.290401 3.459588 0.000000 11 C 3.848668 2.651755 5.038858 3.589823 1.345699 12 C 3.417363 2.731492 5.351078 4.675095 2.488964 13 C 2.731613 3.416894 4.675553 5.350785 2.897944 14 C 2.651928 3.848709 3.590576 5.039161 2.424226 15 C 3.359039 3.910434 3.459860 4.290795 1.447164 16 H 4.758600 3.976668 4.607654 3.202131 1.101229 17 H 4.650762 2.787919 5.833269 3.429148 2.136380 18 H 3.297578 2.139899 5.608613 4.619620 3.284310 19 H 2.139719 3.296532 4.619814 5.607840 3.751422 20 H 2.788250 4.650915 3.430472 5.833875 3.435961 21 H 3.976627 4.759017 3.202563 4.608502 2.187106 22 H 3.709141 4.468445 5.560639 6.395131 3.614656 23 H 4.468981 3.709196 6.395282 5.560028 3.133232 11 12 13 14 15 11 C 0.000000 12 C 1.483398 0.000000 13 C 2.545095 1.522286 0.000000 14 C 2.809606 2.545089 1.483398 0.000000 15 C 2.424223 2.897910 2.488981 1.345697 0.000000 16 H 2.141989 3.496620 3.997829 3.394190 2.187108 17 H 1.101776 2.195272 3.526583 3.908116 3.435961 18 H 2.140124 1.124045 2.173081 3.311327 3.751718 19 H 3.311024 2.173091 1.124047 2.140111 3.284142 20 H 3.908122 3.526593 2.195260 1.101776 2.136375 21 H 3.394193 3.997791 3.496632 2.141985 1.101228 22 H 3.278808 2.164468 1.127060 2.108848 3.133501 23 H 2.108824 1.127063 2.164476 3.278471 3.614217 16 17 18 19 20 16 H 0.000000 17 H 2.499100 0.000000 18 H 4.213775 2.489481 0.000000 19 H 4.833199 4.191206 2.272126 0.000000 20 H 4.311900 5.004077 4.191582 2.489632 0.000000 21 H 2.467401 4.311913 4.833560 4.213637 2.499090 22 H 4.679734 4.205035 2.885719 1.797695 2.540777 23 H 4.044978 2.540979 1.797700 2.886064 4.204677 21 22 23 21 H 0.000000 22 H 4.045206 0.000000 23 H 4.679208 2.243122 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): 1.2098701 0.7957611 0.6200213 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 461.8115775899 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) = -0.787716505093E-01 A.U. after 12 cycles Convg = 0.3240D-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=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.05D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.67D-04 Max=8.76D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.91D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.29D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=9.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=1.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.76 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 0.001912978 0.000002279 -0.001058868 2 8 0.000863095 0.000000438 0.000536557 3 6 0.001914080 -0.000001264 -0.001059469 4 6 0.003921707 -0.000039022 -0.003372128 5 6 0.003919976 0.000040155 -0.003370397 6 1 0.000315252 -0.000006142 -0.000275266 7 1 0.000314906 0.000006214 -0.000274865 8 8 0.000789399 -0.000029558 0.000480942 9 8 0.000789417 0.000030349 0.000478631 10 6 -0.000905057 -0.000057987 0.000122876 11 6 -0.003872217 -0.000280498 0.002600606 12 6 -0.001936193 -0.000013581 0.000914870 13 6 -0.001935695 0.000012303 0.000915359 14 6 -0.003870954 0.000278708 0.002599148 15 6 -0.000903498 0.000058002 0.000121974 16 1 -0.000008705 0.000006549 -0.000041071 17 1 -0.000554485 -0.000006349 0.000394591 18 1 0.000090453 0.000027875 0.000147389 19 1 0.000090441 -0.000027828 0.000147546 20 1 -0.000554268 0.000006095 0.000394305 21 1 -0.000008394 -0.000006548 -0.000041273 22 1 -0.000186034 0.000003832 -0.000180659 23 1 -0.000186205 -0.000004024 -0.000180799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921707 RMS 0.001328398 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 4.14101 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465377 -1.136635 -0.298572 2 8 0 2.093582 0.000185 0.249781 3 6 0 1.465256 1.136895 -0.298665 4 6 0 0.407061 0.676000 -1.249446 5 6 0 0.407142 -0.675924 -1.249404 6 1 0 -0.200708 1.384211 -1.812484 7 1 0 -0.200538 -1.384235 -1.812413 8 8 0 1.873776 2.225012 0.064125 9 8 0 1.873990 -2.224680 0.064335 10 6 0 -0.941702 -0.723558 1.411917 11 6 0 -1.613742 -1.405764 0.467092 12 6 0 -2.539180 -0.761612 -0.496598 13 6 0 -2.539423 0.760627 -0.496964 14 6 0 -1.614604 1.405529 0.466818 15 6 0 -0.942205 0.723917 1.411815 16 1 0 -0.326112 -1.233045 2.169666 17 1 0 -1.552534 -2.503928 0.402205 18 1 0 -2.318884 -1.135991 -1.533500 19 1 0 -2.318771 1.134590 -1.533942 20 1 0 -1.554136 2.503725 0.401787 21 1 0 -0.327070 1.233936 2.169575 22 1 0 -3.578256 1.121455 -0.250867 23 1 0 -3.577783 -1.122664 -0.249845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409855 0.000000 3 C 2.273530 1.409857 0.000000 4 C 2.304309 2.355581 1.495388 0.000000 5 C 1.495392 2.355581 2.304305 1.351924 0.000000 6 H 3.379709 3.381159 2.264564 1.089935 2.220518 7 H 2.264574 3.381162 3.379704 2.220513 1.089936 8 O 3.405732 2.243355 1.217582 2.505227 3.505967 9 O 1.217583 2.243353 3.405733 3.505973 2.505234 10 C 2.981683 3.329762 3.490104 3.295570 2.984004 11 C 3.184281 3.970915 4.065922 3.371037 2.750090 12 C 4.026950 4.753935 4.436103 3.363606 3.042182 13 C 4.435920 4.754013 4.027201 3.042229 3.363345 14 C 4.066288 3.971491 3.184912 2.750437 3.371249 15 C 3.490491 3.330182 2.981973 2.984146 3.295812 16 H 3.051380 3.325918 3.862418 3.984008 3.540915 17 H 3.386497 4.425831 4.780572 4.084105 3.147974 18 H 3.980662 4.892938 4.583725 3.285540 2.779134 19 H 4.583053 4.892587 3.980549 2.778741 3.284741 20 H 4.781232 4.426812 3.387563 3.148562 4.084509 21 H 3.863188 3.326756 3.051895 3.541179 3.984476 22 H 5.526254 5.803245 5.043762 4.132596 4.484534 23 H 5.043414 5.802999 5.526321 4.484794 4.132592 6 7 8 9 10 6 H 0.000000 7 H 2.768446 0.000000 8 O 2.920975 4.566273 0.000000 9 O 4.566280 2.920993 4.449693 0.000000 10 C 3.922821 3.373741 4.293894 3.463736 0.000000 11 C 3.870025 2.682117 5.050515 3.605150 1.345265 12 C 3.435777 2.754682 5.358033 4.683084 2.489140 13 C 2.754820 3.435290 4.683542 5.357735 2.898162 14 C 2.682308 3.870046 3.605899 5.050811 2.424669 15 C 3.373709 3.923012 3.464001 4.294284 1.447475 16 H 4.766893 3.986926 4.607707 3.202531 1.101232 17 H 4.674388 2.825976 5.849511 3.454446 2.135967 18 H 3.303925 2.151001 5.605992 4.617197 3.277531 19 H 2.150834 3.302868 4.617390 5.605214 3.745280 20 H 2.826318 4.674521 3.455760 5.850106 3.436684 21 H 3.986897 4.767291 3.202948 4.608549 2.187144 22 H 3.730351 4.486189 5.571509 6.404917 3.622202 23 H 4.486746 3.730391 6.405077 5.570904 3.141602 11 12 13 14 15 11 C 0.000000 12 C 1.483262 0.000000 13 C 2.545494 1.522240 0.000000 14 C 2.811293 2.545489 1.483262 0.000000 15 C 2.424666 2.898132 2.489155 1.345264 0.000000 16 H 2.141631 3.496982 3.998048 3.394403 2.187146 17 H 1.101781 2.194762 3.527007 3.910484 3.436684 18 H 2.138309 1.124213 2.172603 3.310077 3.745582 19 H 3.309774 2.172613 1.124215 2.138294 3.277358 20 H 3.910489 3.527016 2.194752 1.101781 2.135962 21 H 3.394406 3.998015 3.496993 2.141627 1.101231 22 H 3.280491 2.164719 1.126914 2.109906 3.141866 23 H 2.109882 1.126917 2.164727 3.280158 3.621774 16 17 18 19 20 16 H 0.000000 17 H 2.498634 0.000000 18 H 4.206423 2.491083 0.000000 19 H 4.826292 4.192207 2.270581 0.000000 20 H 4.312411 5.007654 4.192578 2.491234 0.000000 21 H 2.466981 4.312423 4.826659 4.206279 2.498626 22 H 4.688187 4.203981 2.885694 1.797987 2.536473 23 H 4.054575 2.536670 1.797991 2.886037 4.203626 21 22 23 21 H 0.000000 22 H 4.054800 0.000000 23 H 4.687674 2.244119 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): 1.2072853 0.7904381 0.6173667 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 461.2704017065 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) = -0.796140448832E-01 A.U. after 12 cycles Convg = 0.3338D-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=2.52D-01 Max=3.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.96D-03 Max=4.83D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.53D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.92D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-05 Max=2.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=7.02D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.68D-07 Max=8.26D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.26D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.04D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.43D-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 0.001791069 -0.000000823 -0.000978412 2 8 0.000873892 0.000000384 0.000403439 3 6 0.001792040 0.000001701 -0.000978969 4 6 0.003670109 -0.000029081 -0.003101803 5 6 0.003668599 0.000030090 -0.003100307 6 1 0.000312108 -0.000006387 -0.000273639 7 1 0.000311791 0.000006451 -0.000273290 8 8 0.000817585 -0.000043327 0.000401485 9 8 0.000817641 0.000044015 0.000399580 10 6 -0.001008124 -0.000045925 0.000207431 11 6 -0.003543872 -0.000222732 0.002353490 12 6 -0.001848336 -0.000013450 0.000877848 13 6 -0.001847810 0.000012384 0.000878148 14 6 -0.003542887 0.000221185 0.002352352 15 6 -0.001006953 0.000045852 0.000206773 16 1 -0.000028815 0.000005632 -0.000025462 17 1 -0.000495639 -0.000000148 0.000352141 18 1 0.000068420 0.000024891 0.000139559 19 1 0.000068446 -0.000024862 0.000139696 20 1 -0.000495466 -0.000000066 0.000351919 21 1 -0.000028587 -0.000005635 -0.000025607 22 1 -0.000172525 0.000003887 -0.000153148 23 1 -0.000172687 -0.000004036 -0.000153225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670109 RMS 0.001234198 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 4.39985 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471906 -1.136603 -0.302128 2 8 0 2.096107 0.000186 0.250810 3 6 0 1.471789 1.136866 -0.302223 4 6 0 0.420448 0.675818 -1.260791 5 6 0 0.420524 -0.675738 -1.260743 6 1 0 -0.187107 1.383838 -1.824354 7 1 0 -0.186950 -1.383859 -1.824269 8 8 0 1.876144 2.224941 0.065178 9 8 0 1.876358 -2.224607 0.065382 10 6 0 -0.945621 -0.723685 1.412943 11 6 0 -1.626601 -1.406485 0.475512 12 6 0 -2.545936 -0.761596 -0.493325 13 6 0 -2.546177 0.760607 -0.493690 14 6 0 -1.627460 1.406244 0.475235 15 6 0 -0.946120 0.724044 1.412839 16 1 0 -0.327692 -1.232848 2.169004 17 1 0 -1.573550 -2.505429 0.416968 18 1 0 -2.315894 -1.135259 -1.528542 19 1 0 -2.315779 1.133858 -1.528978 20 1 0 -1.575146 2.505216 0.416542 21 1 0 -0.328642 1.233739 2.168908 22 1 0 -3.586836 1.121950 -0.256901 23 1 0 -3.586370 -1.123165 -0.255881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409842 0.000000 3 C 2.273469 1.409844 0.000000 4 C 2.304228 2.355684 1.495571 0.000000 5 C 1.495575 2.355683 2.304225 1.351557 0.000000 6 H 3.379663 3.381400 2.264909 1.089963 2.220074 7 H 2.264918 3.381402 3.379659 2.220070 1.089964 8 O 3.405628 2.243297 1.217536 2.505399 3.505829 9 O 1.217537 2.243296 3.405629 3.505834 2.505405 10 C 2.992725 3.335663 3.499616 3.312643 3.002873 11 C 3.205980 3.985946 4.083322 3.397226 2.781958 12 C 4.039832 4.762626 4.447784 3.384464 3.065320 13 C 4.447594 4.762700 4.040084 3.065371 3.384194 14 C 4.083679 3.986516 3.206610 2.782307 3.397426 15 C 3.499995 3.336079 2.993015 3.003020 3.312876 16 H 3.058481 3.327858 3.867898 3.995774 3.554344 17 H 3.415492 4.446582 4.801837 4.112328 3.184150 18 H 3.981397 4.890918 4.583988 3.292303 2.787626 19 H 4.583308 4.890562 3.981282 2.787232 3.291495 20 H 4.802485 4.447554 3.416550 3.184735 4.112718 21 H 3.868658 3.328687 3.058991 3.554609 3.996231 22 H 5.540215 5.814806 5.058850 4.155136 4.505365 23 H 5.058505 5.814567 5.540294 4.505638 4.155134 6 7 8 9 10 6 H 0.000000 7 H 2.767697 0.000000 8 O 2.921436 4.566159 0.000000 9 O 4.566165 2.921451 4.449548 0.000000 10 C 3.936635 3.389830 4.298049 3.468753 0.000000 11 C 3.891970 2.713319 5.062100 3.620532 1.344888 12 C 3.455228 2.779108 5.365270 4.691400 2.489237 13 C 2.779262 3.454725 4.691858 5.364967 2.898301 14 C 2.713527 3.891974 3.621278 5.062390 2.425036 15 C 3.389815 3.936808 3.469014 4.298437 1.447730 16 H 4.776371 3.998604 4.608610 3.204160 1.101232 17 H 4.698101 2.864214 5.865198 3.479129 2.135619 18 H 3.311358 2.163714 5.603933 4.615435 3.270989 19 H 2.163557 3.310289 4.615627 5.603149 3.739345 20 H 2.864569 4.698215 3.480433 5.865783 3.437284 21 H 3.998589 4.776752 3.204566 4.609447 2.187158 22 H 3.752820 4.504992 5.582515 6.414811 3.629155 23 H 4.505571 3.752847 6.414979 5.581915 3.149303 11 12 13 14 15 11 C 0.000000 12 C 1.483139 0.000000 13 C 2.545831 1.522203 0.000000 14 C 2.812728 2.545827 1.483139 0.000000 15 C 2.425034 2.898274 2.489251 1.344887 0.000000 16 H 2.141315 3.497238 3.998184 3.394563 2.187160 17 H 1.101781 2.194339 3.527363 3.912478 3.437284 18 H 2.136567 1.124374 2.172155 3.308821 3.739653 19 H 3.308518 2.172164 1.124377 2.136550 3.270810 20 H 3.912483 3.527371 2.194330 1.101781 2.135615 21 H 3.394565 3.998155 3.497248 2.141312 1.101231 22 H 3.282062 2.164974 1.126770 2.110925 3.149562 23 H 2.110900 1.126772 2.164983 3.281733 3.628736 16 17 18 19 20 16 H 0.000000 17 H 2.498250 0.000000 18 H 4.199323 2.492679 0.000000 19 H 4.819633 4.193093 2.269118 0.000000 20 H 4.312817 5.010645 4.193461 2.492831 0.000000 21 H 2.466588 4.312826 4.820006 4.199173 2.498242 22 H 4.695967 4.203011 2.885716 1.798307 2.532558 23 H 4.063382 2.532750 1.798311 2.886059 4.202657 21 22 23 21 H 0.000000 22 H 4.063604 0.000000 23 H 4.695465 2.245115 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): 1.2047118 0.7850213 0.6146575 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 460.7214529448 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) = -0.803975518599E-01 A.U. after 12 cycles Convg = 0.3293D-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=2.52D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.40D-04 Max=8.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.38D-06 Max=6.87D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.24D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.81D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 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 0.001684344 -0.000002635 -0.000912916 2 8 0.000873492 0.000000339 0.000298825 3 6 0.001685187 0.000003405 -0.000913406 4 6 0.003449424 -0.000021280 -0.002871446 5 6 0.003448125 0.000022184 -0.002870178 6 1 0.000307898 -0.000006480 -0.000269402 7 1 0.000307614 0.000006537 -0.000269106 8 8 0.000832048 -0.000051448 0.000325743 9 8 0.000832108 0.000052059 0.000324199 10 6 -0.001097485 -0.000036034 0.000293118 11 6 -0.003254945 -0.000176367 0.002140732 12 6 -0.001758479 -0.000012955 0.000839802 13 6 -0.001757910 0.000012064 0.000839947 14 6 -0.003254171 0.000175018 0.002139838 15 6 -0.001096629 0.000035888 0.000292664 16 1 -0.000046400 0.000004838 -0.000010563 17 1 -0.000444158 0.000003825 0.000314916 18 1 0.000050510 0.000022236 0.000131765 19 1 0.000050569 -0.000022222 0.000131885 20 1 -0.000444022 -0.000004011 0.000314745 21 1 -0.000046235 -0.000004848 -0.000010662 22 1 -0.000160365 0.000003849 -0.000130238 23 1 -0.000160521 -0.000003962 -0.000130262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449424 RMS 0.001152885 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 4.65870 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478490 -1.136578 -0.305689 2 8 0 2.098789 0.000187 0.251629 3 6 0 1.478375 1.136843 -0.305786 4 6 0 0.433930 0.675660 -1.272059 5 6 0 0.434000 -0.675576 -1.272007 6 1 0 -0.172788 1.383450 -1.836871 7 1 0 -0.172643 -1.383469 -1.836771 8 8 0 1.878702 2.224844 0.066079 9 8 0 1.878916 -2.224508 0.066279 10 6 0 -0.950154 -0.723790 1.414369 11 6 0 -1.639249 -1.407091 0.483730 12 6 0 -2.552804 -0.761582 -0.489981 13 6 0 -2.553043 0.760590 -0.490345 14 6 0 -1.640105 1.406846 0.483450 15 6 0 -0.950650 0.724148 1.414264 16 1 0 -0.330201 -1.232665 2.168961 17 1 0 -1.593728 -2.506670 0.431120 18 1 0 -2.313476 -1.134568 -1.523504 19 1 0 -2.313356 1.133168 -1.523935 20 1 0 -1.595319 2.506447 0.430687 21 1 0 -0.331144 1.233556 2.168863 22 1 0 -3.595343 1.122439 -0.262383 23 1 0 -3.594885 -1.123659 -0.261362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409825 0.000000 3 C 2.273421 1.409827 0.000000 4 C 2.304166 2.355769 1.495741 0.000000 5 C 1.495744 2.355768 2.304163 1.351236 0.000000 6 H 3.379612 3.381613 2.265254 1.089993 2.219652 7 H 2.265261 3.381615 3.379608 2.219649 1.089994 8 O 3.405516 2.243205 1.217494 2.505585 3.505721 9 O 1.217495 2.243204 3.405517 3.505725 2.505590 10 C 3.004547 3.342478 3.509792 3.330322 3.022387 11 C 3.227485 4.000904 4.100551 3.423261 2.813555 12 C 4.052890 4.771540 4.459636 3.405567 3.088683 13 C 4.459439 4.771611 4.053142 3.088737 3.405289 14 C 4.100899 4.001469 3.228113 2.813905 3.423452 15 C 3.510165 3.342890 3.004838 3.022539 3.330545 16 H 3.066674 3.331078 3.874260 4.008269 3.568559 17 H 3.443626 4.466679 4.822451 4.139980 3.219507 18 H 3.982722 4.889462 4.584788 3.299755 2.796882 19 H 4.584099 4.889100 3.982603 2.796486 3.298938 20 H 4.823088 4.467643 3.444677 3.220089 4.140359 21 H 3.875011 3.331900 3.067181 3.568827 4.008717 22 H 5.554171 5.826388 5.073925 4.177810 4.526346 23 H 5.073584 5.826157 5.554260 4.526632 4.177810 6 7 8 9 10 6 H 0.000000 7 H 2.766919 0.000000 8 O 2.921946 4.566046 0.000000 9 O 4.566052 2.921959 4.449352 0.000000 10 C 3.951622 3.407288 4.302878 3.474643 0.000000 11 C 3.914437 2.745217 5.073596 3.635921 1.344560 12 C 3.475594 2.804595 5.372727 4.699970 2.489269 13 C 2.804764 3.475076 4.700427 5.372420 2.898374 14 C 2.745442 3.914425 3.636664 5.073881 2.425335 15 C 3.407290 3.951781 3.474900 4.303264 1.447937 16 H 4.787017 4.011666 4.610395 3.207058 1.101229 17 H 4.721852 2.902481 5.880328 3.503138 2.135328 18 H 3.319813 2.177901 5.602391 4.614274 3.264733 19 H 2.177752 3.318731 4.614461 5.601599 3.733663 20 H 2.902849 4.721950 3.504435 5.880904 3.437775 21 H 4.011663 4.787384 3.207456 4.611228 2.187152 22 H 3.776377 4.524726 5.593600 6.424763 3.635530 23 H 4.525326 3.776394 6.424939 5.593005 3.156354 11 12 13 14 15 11 C 0.000000 12 C 1.483030 0.000000 13 C 2.546111 1.522172 0.000000 14 C 2.813937 2.546108 1.483030 0.000000 15 C 2.425333 2.898351 2.489282 1.344559 0.000000 16 H 2.141036 3.497407 3.998250 3.394674 2.187154 17 H 1.101777 2.193989 3.527658 3.914140 3.437776 18 H 2.134909 1.124530 2.171735 3.307578 3.733978 19 H 3.307273 2.171745 1.124532 2.134891 3.264548 20 H 3.914144 3.527665 2.193981 1.101777 2.135325 21 H 3.394677 3.998224 3.497416 2.141034 1.101229 22 H 3.283521 2.165231 1.126628 2.111897 3.156609 23 H 2.111872 1.126631 2.165239 3.283194 3.635118 16 17 18 19 20 16 H 0.000000 17 H 2.497935 0.000000 18 H 4.192529 2.494244 0.000000 19 H 4.813269 4.193868 2.267736 0.000000 20 H 4.313129 5.013117 4.194234 2.494398 0.000000 21 H 2.466221 4.313137 4.813649 4.192374 2.497929 22 H 4.703095 4.202124 2.885774 1.798644 2.529016 23 H 4.071426 2.529205 1.798647 2.886117 4.201769 21 22 23 21 H 0.000000 22 H 4.071646 0.000000 23 H 4.702601 2.246098 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): 1.2021338 0.7795296 0.6119043 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 460.1656105912 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) = -0.811300657924E-01 A.U. after 12 cycles Convg = 0.3281D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.79D-03 Max=4.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.28D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=3.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.32D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.30D-07 Max=7.66D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.23D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.78D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.16 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 0.001589809 -0.000003584 -0.000859058 2 8 0.000863220 0.000000306 0.000217084 3 6 0.001590535 0.000004260 -0.000859471 4 6 0.003254146 -0.000015138 -0.002673296 5 6 0.003253049 0.000015953 -0.002672247 6 1 0.000302726 -0.000006517 -0.000263169 7 1 0.000302478 0.000006569 -0.000262926 8 8 0.000836068 -0.000055359 0.000254104 9 8 0.000836106 0.000055915 0.000252874 10 6 -0.001173860 -0.000027823 0.000377401 11 6 -0.002999065 -0.000139130 0.001956162 12 6 -0.001668006 -0.000012231 0.000801278 13 6 -0.001667390 0.000011481 0.000801294 14 6 -0.002998454 0.000137946 0.001955459 15 6 -0.001173251 0.000027615 0.000377110 16 1 -0.000061781 0.000004139 0.000003524 17 1 -0.000398999 0.000006173 0.000282175 18 1 0.000035954 0.000019841 0.000124107 19 1 0.000036041 -0.000019842 0.000124214 20 1 -0.000398894 -0.000006337 0.000282043 21 1 -0.000061666 -0.000004155 0.000003462 22 1 -0.000149305 0.000003727 -0.000111071 23 1 -0.000149460 -0.000003810 -0.000111052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254146 RMS 0.001082071 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 4.91754 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485120 -1.136556 -0.309267 2 8 0 2.101596 0.000188 0.252268 3 6 0 1.485008 1.136824 -0.309365 4 6 0 0.447491 0.675521 -1.283258 5 6 0 0.447557 -0.675435 -1.283202 6 1 0 -0.157839 1.383065 -1.849924 7 1 0 -0.157706 -1.383081 -1.849813 8 8 0 1.881423 2.224730 0.066814 9 8 0 1.881637 -2.224392 0.067010 10 6 0 -0.955292 -0.723874 1.416228 11 6 0 -1.651669 -1.407598 0.491751 12 6 0 -2.559737 -0.761571 -0.486588 13 6 0 -2.559972 0.760576 -0.486953 14 6 0 -1.652522 1.407347 0.491469 15 6 0 -0.955786 0.724231 1.416121 16 1 0 -0.333637 -1.232496 2.169583 17 1 0 -1.613057 -2.507683 0.444651 18 1 0 -2.311580 -1.133920 -1.518419 19 1 0 -2.311455 1.132519 -1.518846 20 1 0 -1.614644 2.507451 0.444212 21 1 0 -0.334575 1.233385 2.169482 22 1 0 -3.603750 1.122915 -0.267354 23 1 0 -3.603299 -1.124139 -0.266330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409805 0.000000 3 C 2.273380 1.409806 0.000000 4 C 2.304118 2.355840 1.495898 0.000000 5 C 1.495901 2.355839 2.304115 1.350956 0.000000 6 H 3.379561 3.381805 2.265591 1.090024 2.219257 7 H 2.265598 3.381807 3.379557 2.219254 1.090025 8 O 3.405398 2.243092 1.217455 2.505774 3.505635 9 O 1.217456 2.243091 3.405400 3.505638 2.505779 10 C 3.017159 3.350169 3.520644 3.348632 3.042573 11 C 3.248774 4.015745 4.117598 3.449132 2.844867 12 C 4.066069 4.780607 4.471607 3.426855 3.112206 13 C 4.471404 4.780675 4.066321 3.112261 3.426569 14 C 4.117938 4.016306 3.249402 2.845220 3.449314 15 C 3.521010 3.350579 3.017451 3.042730 3.348848 16 H 3.076000 3.335560 3.881537 4.021542 3.583616 17 H 3.470890 4.486097 4.842415 4.167051 3.254034 18 H 3.984594 4.888523 4.586085 3.307847 2.806844 19 H 4.585386 4.888153 3.984469 2.806444 3.307019 20 H 4.843042 4.487054 3.471936 3.254615 4.167421 21 H 3.882281 3.336377 3.076506 3.583888 4.021983 22 H 5.568084 5.837936 5.088951 4.200568 4.547428 23 H 5.088615 5.837712 5.568184 4.547726 4.200571 6 7 8 9 10 6 H 0.000000 7 H 2.766146 0.000000 8 O 2.922477 4.565940 0.000000 9 O 4.565945 2.922488 4.449123 0.000000 10 C 3.967729 3.426035 4.308381 3.481395 0.000000 11 C 3.937356 2.777670 5.084989 3.651275 1.344275 12 C 3.496750 2.830973 5.380349 4.708728 2.489251 13 C 2.831153 3.496217 4.709183 5.380038 2.898394 14 C 2.777910 3.937329 3.652015 5.085270 2.425575 15 C 3.426052 3.967874 3.481650 4.308765 1.448106 16 H 4.798802 4.026061 4.613084 3.211247 1.101224 17 H 4.745593 2.940636 5.894904 3.526436 2.135085 18 H 3.329221 2.193417 5.601319 4.613652 3.258805 19 H 2.193273 3.328125 4.613834 5.600519 3.728275 20 H 2.941017 4.745678 3.527726 5.895473 3.438172 21 H 4.026073 4.799157 3.211639 4.613915 2.187132 22 H 3.800856 4.545263 5.604711 6.434729 3.641347 23 H 4.545881 3.800865 6.434912 5.604123 3.162776 11 12 13 14 15 11 C 0.000000 12 C 1.482932 0.000000 13 C 2.546341 1.522147 0.000000 14 C 2.814945 2.546338 1.482932 0.000000 15 C 2.425574 2.898374 2.489262 1.344273 0.000000 16 H 2.140791 3.497504 3.998260 3.394745 2.187134 17 H 1.101770 2.193700 3.527896 3.915509 3.438172 18 H 2.133347 1.124678 2.171344 3.306364 3.728597 19 H 3.306057 2.171354 1.124681 2.133328 3.258615 20 H 3.915512 3.527902 2.193692 1.101770 2.135082 21 H 3.394747 3.998237 3.497512 2.140789 1.101223 22 H 3.284868 2.165483 1.126492 2.112819 3.163029 23 H 2.112794 1.126495 2.165492 3.284541 3.640940 16 17 18 19 20 16 H 0.000000 17 H 2.497680 0.000000 18 H 4.186088 2.495757 0.000000 19 H 4.807241 4.194539 2.266439 0.000000 20 H 4.313361 5.015134 4.194905 2.495912 0.000000 21 H 2.465881 4.313368 4.807629 4.185928 2.497675 22 H 4.709592 4.201316 2.885858 1.798986 2.525828 23 H 4.078738 2.526015 1.798988 2.886202 4.200960 21 22 23 21 H 0.000000 22 H 4.078955 0.000000 23 H 4.709104 2.247055 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): 1.1995389 0.7739813 0.6091167 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 459.6038386285 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) = -0.818180154545E-01 A.U. after 12 cycles Convg = 0.3137D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.72D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.17D-04 Max=8.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.85D-05 Max=3.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=6.55D-05 LinEq1: Iter= 7 NonCon= 51 RMS=9.14D-07 Max=7.46D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.22D-07 Max=9.51D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.49D-08 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.52D-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 0.001505042 -0.000003944 -0.000814097 2 8 0.000844765 0.000000278 0.000153387 3 6 0.001505659 0.000004547 -0.000814435 4 6 0.003079500 -0.000010304 -0.002500789 5 6 0.003078585 0.000011043 -0.002499940 6 1 0.000296670 -0.000006537 -0.000255446 7 1 0.000296458 0.000006584 -0.000255251 8 8 0.000832464 -0.000056275 0.000186900 9 8 0.000832467 0.000056789 0.000185939 10 6 -0.001238150 -0.000020978 0.000458168 11 6 -0.002770920 -0.000109289 0.001794701 12 6 -0.001578087 -0.000011379 0.000762746 13 6 -0.001577426 0.000010746 0.000762654 14 6 -0.002770435 0.000108242 0.001794147 15 6 -0.001237731 0.000020717 0.000458001 16 1 -0.000075209 0.000003523 0.000016689 17 1 -0.000359225 0.000007354 0.000253250 18 1 0.000024116 0.000017661 0.000116652 19 1 0.000024226 -0.000017675 0.000116747 20 1 -0.000359144 -0.000007498 0.000253149 21 1 -0.000075132 -0.000003544 0.000016656 22 1 -0.000139169 0.000003531 -0.000094941 23 1 -0.000139323 -0.000003589 -0.000094886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079500 RMS 0.001019785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 5.17639 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491789 -1.136537 -0.312871 2 8 0 2.104498 0.000188 0.252753 3 6 0 1.491680 1.136807 -0.312971 4 6 0 0.461118 0.675401 -1.294392 5 6 0 0.461180 -0.675311 -1.294332 6 1 0 -0.142348 1.382695 -1.863411 7 1 0 -0.142224 -1.382708 -1.863289 8 8 0 1.884286 2.224607 0.067370 9 8 0 1.884499 -2.224267 0.067564 10 6 0 -0.961018 -0.723943 1.418541 11 6 0 -1.663845 -1.408015 0.499581 12 6 0 -2.566689 -0.761561 -0.483168 13 6 0 -2.566922 0.760563 -0.483533 14 6 0 -1.664696 1.407760 0.499296 15 6 0 -0.961511 0.724298 1.418433 16 1 0 -0.337988 -1.232339 2.170899 17 1 0 -1.631536 -2.508499 0.457559 18 1 0 -2.310160 -1.133316 -1.513318 19 1 0 -2.310027 1.131914 -1.513741 20 1 0 -1.633120 2.508259 0.457114 21 1 0 -0.338923 1.233228 2.170797 22 1 0 -3.612031 1.123374 -0.271853 23 1 0 -3.611588 -1.124600 -0.270825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409782 0.000000 3 C 2.273344 1.409784 0.000000 4 C 2.304080 2.355900 1.496042 0.000000 5 C 1.496045 2.355900 2.304078 1.350712 0.000000 6 H 3.379513 3.381980 2.265915 1.090054 2.218893 7 H 2.265921 3.381981 3.379510 2.218890 1.090054 8 O 3.405279 2.242966 1.217418 2.505962 3.505565 9 O 1.217419 2.242966 3.405281 3.505569 2.505966 10 C 3.030559 3.358692 3.532174 3.367586 3.063445 11 C 3.269833 4.030430 4.134453 3.474828 2.875885 12 C 4.079321 4.789763 4.483652 3.448269 3.135828 13 C 4.483442 4.789828 4.079571 3.135884 3.447975 14 C 4.134787 4.030988 3.270460 2.876239 3.475002 15 C 3.532535 3.359100 3.030853 3.063606 3.367797 16 H 3.086483 3.341279 3.889749 4.035627 3.599552 17 H 3.497285 4.504820 4.861734 4.193537 3.287729 18 H 3.986966 4.888050 4.587840 3.316529 2.817454 19 H 4.587131 4.887671 3.986835 2.817049 3.315689 20 H 4.862353 4.505771 3.498327 3.288309 4.193898 21 H 3.890488 3.342092 3.086990 3.599829 4.036063 22 H 5.581923 5.849398 5.103895 4.223365 4.568565 23 H 5.103564 5.849181 5.582032 4.568875 4.223371 6 7 8 9 10 6 H 0.000000 7 H 2.765402 0.000000 8 O 2.923008 4.565841 0.000000 9 O 4.565846 2.923016 4.448874 0.000000 10 C 3.984890 3.445983 4.314552 3.488994 0.000000 11 C 3.960650 2.810539 5.096271 3.666559 1.344026 12 C 3.518570 2.858074 5.388086 4.717615 2.489195 13 C 2.858263 3.518025 4.718068 5.387771 2.898374 14 C 2.810793 3.960611 3.667298 5.096548 2.425763 15 C 3.446014 3.985023 3.489248 4.314934 1.448241 16 H 4.811687 4.041733 4.616688 3.216736 1.101216 17 H 4.769274 2.978556 5.908938 3.548998 2.134882 18 H 3.339504 2.210118 5.600678 4.613515 3.253239 19 H 2.209976 3.338394 4.613692 5.599868 3.723211 20 H 2.978949 4.769347 3.550282 5.909501 3.438487 21 H 4.041759 4.812033 3.217125 4.617517 2.187100 22 H 3.826096 4.566473 5.615807 6.444668 3.646625 23 H 4.567109 3.826100 6.444857 5.615224 3.168596 11 12 13 14 15 11 C 0.000000 12 C 1.482844 0.000000 13 C 2.546526 1.522125 0.000000 14 C 2.815775 2.546523 1.482845 0.000000 15 C 2.425762 2.898356 2.489204 1.344025 0.000000 16 H 2.140575 3.497544 3.998227 3.394780 2.187102 17 H 1.101760 2.193461 3.528083 3.916622 3.438487 18 H 2.131888 1.124819 2.170982 3.305194 3.723540 19 H 3.304883 2.170991 1.124821 2.131868 3.253043 20 H 3.916625 3.528088 2.193455 1.101760 2.134879 21 H 3.394782 3.998207 3.497551 2.140573 1.101215 22 H 3.286102 2.165727 1.126363 2.113684 3.168847 23 H 2.113658 1.126366 2.165736 3.285775 3.646221 16 17 18 19 20 16 H 0.000000 17 H 2.497476 0.000000 18 H 4.180038 2.497201 0.000000 19 H 4.801583 4.195114 2.265230 0.000000 20 H 4.313525 5.016759 4.195480 2.497358 0.000000 21 H 2.465567 4.313531 4.801979 4.179872 2.497471 22 H 4.715483 4.200584 2.885958 1.799325 2.522972 23 H 4.085349 2.523157 1.799327 2.886304 4.200226 21 22 23 21 H 0.000000 22 H 4.085566 0.000000 23 H 4.714998 2.247974 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): 1.1969179 0.7683934 0.6063033 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 459.0371423684 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) = -0.824666279353E-01 A.U. after 12 cycles Convg = 0.3017D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.66D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.06D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.40D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.01D-07 Max=7.26D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.21D-07 Max=9.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.49D-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 0.001428147 -0.000003919 -0.000775858 2 8 0.000819939 0.000000255 0.000103722 3 6 0.001428666 0.000004463 -0.000776127 4 6 0.002921476 -0.000006512 -0.002348513 5 6 0.002920728 0.000007184 -0.002347843 6 1 0.000289807 -0.000006547 -0.000246647 7 1 0.000289631 0.000006590 -0.000246495 8 8 0.000823550 -0.000055157 0.000124382 9 8 0.000823509 0.000055638 0.000123644 10 6 -0.001291288 -0.000015289 0.000533745 11 6 -0.002566211 -0.000085464 0.001652293 12 6 -0.001489689 -0.000010475 0.000724568 13 6 -0.001488989 0.000009936 0.000724388 14 6 -0.002565825 0.000084530 0.001651853 15 6 -0.001291008 0.000014985 0.000533665 16 1 -0.000086884 0.000002984 0.000028831 17 1 -0.000324043 0.000007711 0.000227582 18 1 0.000014489 0.000015667 0.000109446 19 1 0.000014620 -0.000015693 0.000109532 20 1 -0.000323980 -0.000007840 0.000227504 21 1 -0.000086836 -0.000003009 0.000028826 22 1 -0.000129828 0.000003274 -0.000081290 23 1 -0.000129981 -0.000003311 -0.000081206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921476 RMS 0.000964436 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 5.43523 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498490 -1.136520 -0.316508 2 8 0 2.107466 0.000189 0.253107 3 6 0 1.498383 1.136793 -0.316610 4 6 0 0.474796 0.675295 -1.305462 5 6 0 0.474855 -0.675202 -1.305399 6 1 0 -0.126398 1.382347 -1.877233 7 1 0 -0.126283 -1.382357 -1.877103 8 8 0 1.887270 2.224480 0.067741 9 8 0 1.887484 -2.224138 0.067932 10 6 0 -0.967313 -0.723997 1.421319 11 6 0 -1.675769 -1.408355 0.507225 12 6 0 -2.573625 -0.761553 -0.479738 13 6 0 -2.573854 0.760553 -0.480104 14 6 0 -1.676619 1.408096 0.506938 15 6 0 -0.967804 0.724351 1.421212 16 1 0 -0.343236 -1.232196 2.172928 17 1 0 -1.649176 -2.509148 0.469846 18 1 0 -2.309170 -1.132757 -1.508225 19 1 0 -2.309029 1.131353 -1.508644 20 1 0 -1.650758 2.508900 0.469398 21 1 0 -0.344168 1.233082 2.172826 22 1 0 -3.620168 1.123809 -0.275918 23 1 0 -3.619732 -1.125037 -0.274884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409759 0.000000 3 C 2.273312 1.409761 0.000000 4 C 2.304051 2.355953 1.496175 0.000000 5 C 1.496178 2.355952 2.304048 1.350497 0.000000 6 H 3.379469 3.382138 2.266221 1.090082 2.218560 7 H 2.266226 3.382138 3.379467 2.218558 1.090083 8 O 3.405160 2.242836 1.217383 2.506141 3.505508 9 O 1.217384 2.242836 3.405162 3.505511 2.506145 10 C 3.044734 3.368001 3.544375 3.387186 3.085000 11 C 3.290646 4.044928 4.151111 3.500337 2.906597 12 C 4.092599 4.798950 4.495729 3.469758 3.159495 13 C 4.495513 4.799011 4.092848 3.159550 3.469457 14 C 4.151439 4.045482 3.291273 2.906953 3.500505 15 C 3.544731 3.368407 3.045031 3.085166 3.387392 16 H 3.098128 3.348197 3.898905 4.050542 3.616390 17 H 3.522820 4.522843 4.880423 4.219437 3.320597 18 H 3.989797 4.887999 4.590018 3.325753 2.828656 19 H 4.589296 4.887609 3.989658 2.828243 3.324901 20 H 4.881035 4.523788 3.523858 3.321177 4.219792 21 H 3.899639 3.349008 3.098638 3.616672 4.050975 22 H 5.595658 5.860731 5.118729 4.246158 4.589715 23 H 5.118404 5.860521 5.595777 4.590037 4.246170 6 7 8 9 10 6 H 0.000000 7 H 2.764704 0.000000 8 O 2.923520 4.565751 0.000000 9 O 4.565755 2.923528 4.448618 0.000000 10 C 4.003033 3.467039 4.321381 3.497420 0.000000 11 C 3.984245 2.843696 5.107435 3.681746 1.343810 12 C 3.540935 2.885743 5.395898 4.726584 2.489110 13 C 2.885939 3.540378 4.727034 5.395578 2.898322 14 C 2.843962 3.984196 3.682484 5.107708 2.425907 15 C 3.467083 4.003156 3.497674 4.321762 1.448348 16 H 4.825625 4.058617 4.621209 3.223518 1.101206 17 H 4.792846 3.016129 5.922447 3.570816 2.134713 18 H 3.350584 2.227862 5.600431 4.613815 3.248060 19 H 2.227720 3.349460 4.613984 5.599610 3.718496 20 H 3.016533 4.792909 3.572096 5.923005 3.438732 21 H 4.058655 4.825963 3.223906 4.622036 2.187060 22 H 3.851945 4.588234 5.626851 6.454549 3.651388 23 H 4.588887 3.851948 6.454745 5.626275 3.173840 11 12 13 14 15 11 C 0.000000 12 C 1.482766 0.000000 13 C 2.546672 1.522106 0.000000 14 C 2.816451 2.546669 1.482766 0.000000 15 C 2.425907 2.898307 2.489118 1.343808 0.000000 16 H 2.140384 3.497539 3.998160 3.394786 2.187062 17 H 1.101748 2.193264 3.528226 3.917516 3.438733 18 H 2.130537 1.124951 2.170648 3.304079 3.718832 19 H 3.303765 2.170657 1.124953 2.130517 3.247859 20 H 3.917518 3.528230 2.193258 1.101748 2.134711 21 H 3.394787 3.998143 3.497545 2.140383 1.101205 22 H 3.287226 2.165960 1.126241 2.114489 3.174090 23 H 2.114463 1.126244 2.165969 3.286898 3.650986 16 17 18 19 20 16 H 0.000000 17 H 2.497314 0.000000 18 H 4.174407 2.498562 0.000000 19 H 4.796320 4.195602 2.264110 0.000000 20 H 4.313633 5.018049 4.195970 2.498721 0.000000 21 H 2.465278 4.313638 4.796724 4.174237 2.497310 22 H 4.720793 4.199922 2.886067 1.799654 2.520426 23 H 4.091295 2.520611 1.799656 2.886417 4.199561 21 22 23 21 H 0.000000 22 H 4.091511 0.000000 23 H 4.720310 2.248846 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): 1.1942653 0.7627816 0.6034717 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 458.4665326987 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) = -0.830801651240E-01 A.U. after 12 cycles Convg = 0.3288D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=4.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.95D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.78D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.14D-06 Max=6.25D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.89D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=9.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.46D-08 Max=1.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.75 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 0.001357675 -0.000003659 -0.000742624 2 8 0.000790519 0.000000236 0.000064828 3 6 0.001358109 0.000004148 -0.000742829 4 6 0.002776813 -0.000003565 -0.002212138 5 6 0.002776215 0.000004180 -0.002211626 6 1 0.000282237 -0.000006541 -0.000237111 7 1 0.000282093 0.000006581 -0.000236998 8 8 0.000811134 -0.000052734 0.000066680 9 8 0.000811052 0.000053192 0.000066128 10 6 -0.001334151 -0.000010604 0.000602867 11 6 -0.002381549 -0.000066522 0.001525779 12 6 -0.001403585 -0.000009569 0.000687018 13 6 -0.001402845 0.000009108 0.000686763 14 6 -0.002381236 0.000065684 0.001525430 15 6 -0.001333983 0.000010266 0.000602860 16 1 -0.000096968 0.000002522 0.000039870 17 1 -0.000292808 0.000007507 0.000204720 18 1 0.000006683 0.000013840 0.000102523 19 1 0.000006830 -0.000013877 0.000102601 20 1 -0.000292762 -0.000007622 0.000204662 21 1 -0.000096946 -0.000002552 0.000039874 22 1 -0.000121186 0.000002970 -0.000069692 23 1 -0.000121340 -0.000002989 -0.000069584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776813 RMS 0.000914751 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 5.69408 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505215 -1.136503 -0.320183 2 8 0 2.110476 0.000190 0.253349 3 6 0 1.505110 1.136779 -0.320286 4 6 0 0.488510 0.675201 -1.316466 5 6 0 0.488567 -0.675106 -1.316401 6 1 0 -0.110069 1.382027 -1.891303 7 1 0 -0.109962 -1.382033 -1.891166 8 8 0 1.890364 2.224353 0.067920 9 8 0 1.890577 -2.224010 0.068109 10 6 0 -0.974153 -0.724040 1.424566 11 6 0 -1.687437 -1.408630 0.514687 12 6 0 -2.580513 -0.761545 -0.476314 13 6 0 -2.580739 0.760543 -0.476682 14 6 0 -1.688285 1.408366 0.514398 15 6 0 -0.974644 0.724392 1.424459 16 1 0 -0.349354 -1.232064 2.175675 17 1 0 -1.665994 -2.509656 0.481522 18 1 0 -2.308570 -1.132244 -1.503164 19 1 0 -2.308418 1.130837 -1.503580 20 1 0 -1.667574 2.509402 0.481071 21 1 0 -0.350285 1.232949 2.175574 22 1 0 -3.628144 1.124217 -0.279586 23 1 0 -3.627716 -1.125446 -0.278545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409735 0.000000 3 C 2.273282 1.409736 0.000000 4 C 2.304027 2.355999 1.496297 0.000000 5 C 1.496299 2.355998 2.304025 1.350307 0.000000 6 H 3.379431 3.382281 2.266505 1.090109 2.218259 7 H 2.266510 3.382281 3.379428 2.218257 1.090109 8 O 3.405044 2.242707 1.217351 2.506310 3.505459 9 O 1.217352 2.242707 3.405045 3.505462 2.506313 10 C 3.059664 3.378046 3.557232 3.407421 3.107225 11 C 3.311207 4.059214 4.167570 3.525652 2.936994 12 C 4.105867 4.808121 4.507804 3.491275 3.183154 13 C 4.507582 4.808178 4.106114 3.183207 3.490967 14 C 4.167893 4.059765 3.311832 2.937351 3.525815 15 C 3.557585 3.378451 3.059964 3.107396 3.407623 16 H 3.110927 3.356271 3.908999 4.066292 3.634131 17 H 3.547513 4.540167 4.898498 4.244758 3.352646 18 H 3.993046 4.888323 4.592583 3.335471 2.840392 19 H 4.591847 4.887922 3.992896 2.839969 3.334605 20 H 4.899104 4.541108 3.548548 3.353226 4.245107 21 H 3.909731 3.357081 3.111440 3.634419 4.066723 22 H 5.609267 5.871900 5.133431 4.268908 4.610841 23 H 5.133112 5.871696 5.609395 4.611175 4.268927 6 7 8 9 10 6 H 0.000000 7 H 2.764060 0.000000 8 O 2.924004 4.565670 0.000000 9 O 4.565674 2.924010 4.448363 0.000000 10 C 4.022082 3.489106 4.328853 3.506646 0.000000 11 C 4.008072 2.877023 5.118479 3.696817 1.343621 12 C 3.563732 2.913835 5.403751 4.735593 2.489005 13 C 2.914035 3.563164 4.736041 5.403426 2.898249 14 C 2.877300 4.008014 3.697554 5.118748 2.426014 15 C 3.489161 4.022198 3.506900 4.329232 1.448432 16 H 4.840562 4.076640 4.626639 3.231575 1.101194 17 H 4.816264 3.053263 5.935452 3.591893 2.134573 18 H 3.362382 2.246512 5.600543 4.614508 3.243285 19 H 2.246367 3.361243 4.614668 5.599711 3.714145 20 H 3.053678 4.816319 3.593169 5.936005 3.438918 21 H 4.076691 4.840895 3.231965 4.627465 2.187014 22 H 3.878266 4.610433 5.637818 6.464348 3.655660 23 H 4.611100 3.878271 6.464549 5.637248 3.178539 11 12 13 14 15 11 C 0.000000 12 C 1.482696 0.000000 13 C 2.546784 1.522088 0.000000 14 C 2.816996 2.546782 1.482696 0.000000 15 C 2.426014 2.898235 2.489012 1.343620 0.000000 16 H 2.140216 3.497500 3.998070 3.394768 2.187016 17 H 1.101735 2.193100 3.528330 3.918224 3.438919 18 H 2.129299 1.125073 2.170341 3.303030 3.714489 19 H 3.302713 2.170351 1.125076 2.129278 3.243079 20 H 3.918226 3.528334 2.193095 1.101734 2.134571 21 H 3.394769 3.998054 3.497506 2.140215 1.101193 22 H 3.288240 2.166179 1.126128 2.115231 3.178788 23 H 2.115205 1.126131 2.166189 3.287910 3.655259 16 17 18 19 20 16 H 0.000000 17 H 2.497186 0.000000 18 H 4.169214 2.499829 0.000000 19 H 4.791467 4.196014 2.263081 0.000000 20 H 4.313694 5.019058 4.196384 2.499992 0.000000 21 H 2.465014 4.313699 4.791881 4.169039 2.497183 22 H 4.725551 4.199328 2.886180 1.799967 2.518168 23 H 4.096611 2.518352 1.799968 2.886533 4.198963 21 22 23 21 H 0.000000 22 H 4.096827 0.000000 23 H 4.725069 2.249663 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): 1.1915784 0.7571595 0.6006282 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 457.8929992114 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) = -0.836621237336E-01 A.U. after 12 cycles Convg = 0.3052D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.86D-04 Max=8.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.08D-06 Max=6.12D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.78D-07 Max=8.69D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=8.90D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.61D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.65 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 0.001292540 -0.000003226 -0.000713086 2 8 0.000758107 0.000000220 0.000034120 3 6 0.001292895 0.000003671 -0.000713235 4 6 0.002642947 -0.000001284 -0.002088282 5 6 0.002642478 0.000001847 -0.002087900 6 1 0.000274065 -0.000006509 -0.000227123 7 1 0.000273951 0.000006547 -0.000227041 8 8 0.000796585 -0.000049508 0.000013850 9 8 0.000796463 0.000049947 0.000013447 10 6 -0.001367563 -0.000006817 0.000664649 11 6 -0.002214298 -0.000051527 0.001412728 12 6 -0.001320358 -0.000008694 0.000650292 13 6 -0.001319585 0.000008298 0.000649976 14 6 -0.002214044 0.000050772 0.001412446 15 6 -0.001367478 0.000006453 0.000664690 16 1 -0.000105592 0.000002133 0.000049737 17 1 -0.000265011 0.000006947 0.000184322 18 1 0.000000396 0.000012172 0.000095918 19 1 0.000000557 -0.000012218 0.000095989 20 1 -0.000264977 -0.000007050 0.000184278 21 1 -0.000105587 -0.000002167 0.000049752 22 1 -0.000113168 0.000002634 -0.000059828 23 1 -0.000113323 -0.000002638 -0.000059700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642947 RMS 0.000869728 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 5.95293 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511957 -1.136488 -0.323898 2 8 0 2.113508 0.000191 0.253493 3 6 0 1.511854 1.136765 -0.324001 4 6 0 0.502245 0.675119 -1.327400 5 6 0 0.502299 -0.675021 -1.327333 6 1 0 -0.093437 1.381736 -1.905539 7 1 0 -0.093335 -1.381740 -1.905397 8 8 0 1.893554 2.224231 0.067906 9 8 0 1.893767 -2.223885 0.068094 10 6 0 -0.981512 -0.724073 1.428278 11 6 0 -1.698848 -1.408848 0.521974 12 6 0 -2.587328 -0.761538 -0.472909 13 6 0 -2.587549 0.760534 -0.473279 14 6 0 -1.699695 1.408581 0.521684 15 6 0 -0.982003 0.724424 1.428171 16 1 0 -0.356311 -1.231945 2.179136 17 1 0 -1.682016 -2.510048 0.492602 18 1 0 -2.308316 -1.131776 -1.498151 19 1 0 -2.308153 1.130367 -1.498565 20 1 0 -1.683594 2.509787 0.492148 21 1 0 -0.357243 1.232828 2.179036 22 1 0 -3.635949 1.124595 -0.282893 23 1 0 -3.635530 -1.125823 -0.281843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409711 0.000000 3 C 2.273253 1.409712 0.000000 4 C 2.304008 2.356039 1.496408 0.000000 5 C 1.496410 2.356039 2.304006 1.350141 0.000000 6 H 3.379397 3.382409 2.266766 1.090132 2.217988 7 H 2.266770 3.382410 3.379395 2.217987 1.090132 8 O 3.404931 2.242582 1.217320 2.506465 3.505416 9 O 1.217321 2.242582 3.404933 3.505419 2.506467 10 C 3.075321 3.388780 3.570725 3.428270 3.130095 11 C 3.331509 4.073271 4.183830 3.550763 2.967067 12 C 4.119093 4.817235 4.519848 3.512777 3.206762 13 C 4.519619 4.817288 4.119337 3.206813 3.512462 14 C 4.184148 4.073820 3.332134 2.967426 3.550921 15 C 3.571075 3.389184 3.075623 3.130270 3.428469 16 H 3.124855 3.365451 3.920015 4.082867 3.652766 17 H 3.571387 4.556805 4.915983 4.269507 3.383891 18 H 3.996670 4.888981 4.595498 3.345635 2.852606 19 H 4.594748 4.888567 3.996510 2.852171 3.344755 20 H 4.916584 4.557743 3.572419 3.384472 4.269853 21 H 3.920745 3.366261 3.125371 3.653060 4.083298 22 H 5.622732 5.882878 5.147982 4.291582 4.631908 23 H 5.147670 5.882681 5.622868 4.632252 4.291608 6 7 8 9 10 6 H 0.000000 7 H 2.763476 0.000000 8 O 2.924451 4.565597 0.000000 9 O 4.565600 2.924457 4.448116 0.000000 10 C 4.041961 3.512090 4.336948 3.516642 0.000000 11 C 4.032062 2.910419 5.129405 3.711762 1.343457 12 C 3.586858 2.942222 5.411618 4.744613 2.488888 13 C 2.942424 3.586280 4.745058 5.411288 2.898160 14 C 2.910704 4.031998 3.712498 5.129671 2.426090 15 C 3.512155 4.042070 3.516898 4.337325 1.448497 16 H 4.856439 4.095730 4.632962 3.240879 1.101180 17 H 4.839488 3.089884 5.947980 3.612246 2.134456 18 H 3.374818 2.265937 5.600984 4.615552 3.238922 19 H 2.265785 3.373664 4.615703 5.600139 3.710166 20 H 3.090308 4.839538 3.613519 5.948528 3.439056 21 H 4.095793 4.856768 3.241271 4.633787 2.186963 22 H 3.904933 4.632963 5.648687 6.474046 3.659469 23 H 4.633645 3.904941 6.474254 5.648125 3.182723 11 12 13 14 15 11 C 0.000000 12 C 1.482633 0.000000 13 C 2.546868 1.522073 0.000000 14 C 2.817430 2.546866 1.482633 0.000000 15 C 2.426090 2.898148 2.488894 1.343456 0.000000 16 H 2.140067 3.497437 3.997962 3.394732 2.186965 17 H 1.101720 2.192963 3.528402 3.918777 3.439057 18 H 2.128174 1.125186 2.170063 3.302055 3.710518 19 H 3.301733 2.170072 1.125189 2.128152 3.238711 20 H 3.918779 3.528405 2.192959 1.101720 2.134454 21 H 3.394733 3.997948 3.497442 2.140066 1.101180 22 H 3.289150 2.166382 1.126024 2.115909 3.182972 23 H 2.115883 1.126027 2.166392 3.288817 3.659066 16 17 18 19 20 16 H 0.000000 17 H 2.497086 0.000000 18 H 4.164468 2.500996 0.000000 19 H 4.787033 4.196357 2.262143 0.000000 20 H 4.313719 5.019835 4.196731 2.501162 0.000000 21 H 2.464773 4.313722 4.787456 4.164288 2.497083 22 H 4.729788 4.198795 2.886291 1.800260 2.516175 23 H 4.101336 2.516358 1.800261 2.886648 4.198425 21 22 23 21 H 0.000000 22 H 4.101551 0.000000 23 H 4.729305 2.250418 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): 1.1888574 0.7515390 0.5977776 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 457.3174898437 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) = -0.842153964617E-01 A.U. after 11 cycles Convg = 0.9621D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.50D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.76D-04 Max=7.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.78D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=5.99D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.70D-07 Max=9.39D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.72D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.56 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 0.001231913 -0.000002697 -0.000686241 2 8 0.000724090 0.000000203 0.000009585 3 6 0.001232190 0.000003110 -0.000686341 4 6 0.002517894 0.000000460 -0.001974367 5 6 0.002517553 0.000000057 -0.001974115 6 1 0.000265417 -0.000006448 -0.000216901 7 1 0.000265333 0.000006484 -0.000216848 8 8 0.000780893 -0.000045852 -0.000034142 9 8 0.000780736 0.000046271 -0.000034423 10 6 -0.001392271 -0.000003828 0.000718519 11 6 -0.002062393 -0.000039704 0.001311274 12 6 -0.001240438 -0.000007874 0.000614537 13 6 -0.001239639 0.000007532 0.000614169 14 6 -0.002062186 0.000039021 0.001311049 15 6 -0.001392244 0.000003442 0.000718589 16 1 -0.000112873 0.000001813 0.000058405 17 1 -0.000240250 0.000006184 0.000166119 18 1 -0.000004606 0.000010655 0.000089656 19 1 -0.000004432 -0.000010710 0.000089721 20 1 -0.000240225 -0.000006277 0.000166086 21 1 -0.000112879 -0.000001850 0.000058426 22 1 -0.000105714 0.000002280 -0.000051452 23 1 -0.000105869 -0.000002271 -0.000051308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517894 RMS 0.000828572 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 6.21178 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518710 -1.136473 -0.327653 2 8 0 2.116547 0.000192 0.253553 3 6 0 1.518608 1.136752 -0.327757 4 6 0 0.515984 0.675047 -1.338257 5 6 0 0.516037 -0.674946 -1.338189 6 1 0 -0.076567 1.381475 -1.919872 7 1 0 -0.076470 -1.381476 -1.919726 8 8 0 1.896835 2.224114 0.067697 9 8 0 1.897047 -2.223767 0.067885 10 6 0 -0.989363 -0.724098 1.432444 11 6 0 -1.710007 -1.409021 0.529093 12 6 0 -2.594050 -0.761532 -0.469536 13 6 0 -2.594266 0.760526 -0.469907 14 6 0 -1.710853 1.408750 0.528802 15 6 0 -0.989853 0.724447 1.432337 16 1 0 -0.364070 -1.231836 2.183294 17 1 0 -1.697276 -2.510345 0.503107 18 1 0 -2.308367 -1.131354 -1.493202 19 1 0 -2.308192 1.129941 -1.493614 20 1 0 -1.698854 2.510078 0.502651 21 1 0 -0.365003 1.232716 2.183195 22 1 0 -3.643576 1.124941 -0.285876 23 1 0 -3.643165 -1.126168 -0.284816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409686 0.000000 3 C 2.273224 1.409688 0.000000 4 C 2.303992 2.356075 1.496508 0.000000 5 C 1.496510 2.356074 2.303990 1.349993 0.000000 6 H 3.379368 3.382524 2.267003 1.090153 2.217747 7 H 2.267007 3.382524 3.379366 2.217746 1.090154 8 O 3.404824 2.242464 1.217291 2.506605 3.505377 9 O 1.217292 2.242464 3.404825 3.505380 2.506607 10 C 3.091670 3.400155 3.584827 3.449703 3.153577 11 C 3.351553 4.087091 4.199893 3.575663 2.996811 12 C 4.132251 4.826262 4.531836 3.534225 3.230278 13 C 4.531601 4.826309 4.132492 3.230324 3.533904 14 C 4.200208 4.087638 3.352177 2.997170 3.575819 15 C 3.585174 3.400558 3.091974 3.153756 3.449901 16 H 3.139874 3.375686 3.931928 4.100246 3.672269 17 H 3.594475 4.572780 4.932906 4.293700 3.414354 18 H 4.000631 4.889930 4.598729 3.356196 2.865239 19 H 4.597964 4.889503 4.000458 2.864792 3.355300 20 H 4.933503 4.573714 3.595505 3.414936 4.294043 21 H 3.932657 3.376496 3.140395 3.672568 4.100677 22 H 5.636039 5.893646 5.162368 4.314146 4.652885 23 H 5.162063 5.893455 5.636183 4.653239 4.314181 6 7 8 9 10 6 H 0.000000 7 H 2.762951 0.000000 8 O 2.924857 4.565531 0.000000 9 O 4.565534 2.924862 4.447881 0.000000 10 C 4.062592 3.535896 4.345644 3.527377 0.000000 11 C 4.056158 2.943793 5.140220 3.726575 1.343313 12 C 3.610218 2.970790 5.419479 4.753620 2.488764 13 C 2.970991 3.609633 4.754062 5.419144 2.898061 14 C 2.944085 4.056089 3.727311 5.140483 2.426140 15 C 3.535970 4.062697 3.527636 4.346019 1.448545 16 H 4.873194 4.115808 4.640155 3.251390 1.101165 17 H 4.862488 3.125936 5.960060 3.631901 2.134359 18 H 3.387815 2.286012 5.601723 4.616911 3.234970 19 H 2.285851 3.386646 4.617051 5.600863 3.706560 20 H 3.126367 4.862534 3.633172 5.960605 3.439155 21 H 4.115882 4.873522 3.251786 4.640979 2.186910 22 H 3.931832 4.655732 5.659449 6.483633 3.662843 23 H 4.656426 3.931848 6.483846 5.658893 3.186426 11 12 13 14 15 11 C 0.000000 12 C 1.482576 0.000000 13 C 2.546929 1.522058 0.000000 14 C 2.817771 2.546927 1.482577 0.000000 15 C 2.426140 2.898051 2.488770 1.343312 0.000000 16 H 2.139935 3.497356 3.997844 3.394681 2.186912 17 H 1.101704 2.192848 3.528447 3.919203 3.439156 18 H 2.127160 1.125289 2.169811 3.301159 3.706920 19 H 3.300832 2.169821 1.125292 2.127137 3.234754 20 H 3.919204 3.528449 2.192844 1.101704 2.134357 21 H 3.394682 3.997832 3.497360 2.139934 1.101165 22 H 3.289958 2.166568 1.125929 2.116523 3.186675 23 H 2.116496 1.125933 2.166578 3.289622 3.662438 16 17 18 19 20 16 H 0.000000 17 H 2.497008 0.000000 18 H 4.160170 2.502059 0.000000 19 H 4.783017 4.196641 2.261295 0.000000 20 H 4.313714 5.020423 4.197018 2.502228 0.000000 21 H 2.464553 4.313717 4.783450 4.159984 2.497006 22 H 4.733536 4.198319 2.886397 1.800530 2.514424 23 H 4.105508 2.514608 1.800530 2.886759 4.197944 21 22 23 21 H 0.000000 22 H 4.105724 0.000000 23 H 4.733050 2.251109 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): 1.1861046 0.7459306 0.5949241 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 456.7408942835 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) = -0.847423967402E-01 A.U. after 11 cycles Convg = 0.8602D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.46D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.67D-04 Max=7.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.99D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.62D-07 Max=9.94D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.22D-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 0.001175145 -0.000002125 -0.000661312 2 8 0.000689602 0.000000194 -0.000010334 3 6 0.001175365 0.000002501 -0.000661373 4 6 0.002400182 0.000001771 -0.001868501 5 6 0.002399929 -0.000001296 -0.001868337 6 1 0.000256420 -0.000006356 -0.000206624 7 1 0.000256358 0.000006391 -0.000206590 8 8 0.000764742 -0.000042010 -0.000077388 9 8 0.000764564 0.000042413 -0.000077582 10 6 -0.001408948 -0.000001543 0.000764174 11 6 -0.001924209 -0.000030409 0.001219984 12 6 -0.001164150 -0.000007128 0.000579890 13 6 -0.001163325 0.000006832 0.000579480 14 6 -0.001924038 0.000029785 0.001219796 15 6 -0.001408966 0.000001145 0.000764265 16 1 -0.000118890 0.000001558 0.000065848 17 1 -0.000218186 0.000005338 0.000149886 18 1 -0.000008500 0.000009287 0.000083764 19 1 -0.000008315 -0.000009350 0.000083824 20 1 -0.000218169 -0.000005422 0.000149862 21 1 -0.000118907 -0.000001597 0.000065874 22 1 -0.000098774 0.000001919 -0.000044382 23 1 -0.000098931 -0.000001899 -0.000044224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400182 RMS 0.000790651 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 6.47063 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525467 -1.136458 -0.331447 2 8 0 2.119580 0.000193 0.253536 3 6 0 1.525367 1.136739 -0.331551 4 6 0 0.529713 0.674983 -1.349029 5 6 0 0.529764 -0.674879 -1.348961 6 1 0 -0.059521 1.381244 -1.934241 7 1 0 -0.059427 -1.381243 -1.934093 8 8 0 1.900201 2.224005 0.067298 9 8 0 1.900412 -2.223656 0.067484 10 6 0 -0.997675 -0.724116 1.437045 11 6 0 -1.720921 -1.409155 0.536051 12 6 0 -2.600663 -0.761526 -0.466202 13 6 0 -2.600875 0.760518 -0.466576 14 6 0 -1.721766 1.408881 0.535759 15 6 0 -0.998165 0.724463 1.436939 16 1 0 -0.372591 -1.231738 2.188124 17 1 0 -1.711814 -2.510566 0.513063 18 1 0 -2.308685 -1.130976 -1.488328 19 1 0 -2.308495 1.129559 -1.488738 20 1 0 -1.713392 2.510293 0.512606 21 1 0 -0.373525 1.232615 2.188027 22 1 0 -3.651022 1.125254 -0.288574 23 1 0 -3.650620 -1.126479 -0.287503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409663 0.000000 3 C 2.273196 1.409664 0.000000 4 C 2.303978 2.356106 1.496599 0.000000 5 C 1.496601 2.356105 2.303976 1.349862 0.000000 6 H 3.379343 3.382625 2.267216 1.090172 2.217533 7 H 2.267219 3.382625 3.379341 2.217532 1.090172 8 O 3.404722 2.242355 1.217263 2.506729 3.505341 9 O 1.217264 2.242355 3.404724 3.505344 2.506731 10 C 3.108671 3.412124 3.599507 3.471685 3.177628 11 C 3.371344 4.100674 4.215768 3.600349 3.026221 12 C 4.145321 4.835177 4.543750 3.555586 3.253667 13 C 4.543509 4.835219 4.145557 3.253708 3.555259 14 C 4.216079 4.101218 3.371967 3.026580 3.600502 15 C 3.599852 3.412527 3.108977 3.177810 3.471881 16 H 3.155938 3.386915 3.944703 4.118396 3.692601 17 H 3.616817 4.588120 4.949298 4.317354 3.444061 18 H 4.004888 4.891131 4.602240 3.367104 2.878235 19 H 4.601458 4.890688 4.004701 2.877773 3.366192 20 H 4.949891 4.589051 3.617846 3.444643 4.317696 21 H 3.945431 3.387727 3.156463 3.692906 4.118828 22 H 5.649179 5.904193 5.176580 4.336571 4.673743 23 H 5.176284 5.904008 5.649330 4.674108 4.336617 6 7 8 9 10 6 H 0.000000 7 H 2.762487 0.000000 8 O 2.925220 4.565470 0.000000 9 O 4.565473 2.925224 4.447662 0.000000 10 C 4.083900 3.560434 4.354918 3.538816 0.000000 11 C 4.080309 2.977071 5.150933 3.741259 1.343188 12 C 3.633732 2.999439 5.427319 4.762596 2.488638 13 C 2.999637 3.633139 4.763035 5.426979 2.897958 14 C 2.977369 4.080236 3.741996 5.151192 2.426170 15 C 3.560515 4.084002 3.539078 4.355291 1.448579 16 H 4.890765 4.136797 4.648187 3.263059 1.101149 17 H 4.885239 3.161380 5.971727 3.650895 2.134277 18 H 3.401298 2.306621 5.602730 4.618549 3.231422 19 H 2.306448 3.400114 4.618677 5.601855 3.703318 20 H 3.161819 4.885282 3.652165 5.972268 3.439221 21 H 4.136881 4.891092 3.263461 4.649011 2.186855 22 H 3.958867 4.678655 5.670095 6.493104 3.665813 23 H 4.679360 3.958893 6.493323 5.669547 3.189683 11 12 13 14 15 11 C 0.000000 12 C 1.482525 0.000000 13 C 2.546970 1.522044 0.000000 14 C 2.818036 2.546969 1.482526 0.000000 15 C 2.426170 2.897949 2.488643 1.343187 0.000000 16 H 2.139817 3.497264 3.997720 3.394620 2.186857 17 H 1.101688 2.192750 3.528471 3.919525 3.439222 18 H 2.126255 1.125382 2.169585 3.300344 3.703687 19 H 3.300012 2.169595 1.125385 2.126231 3.231199 20 H 3.919526 3.528472 2.192747 1.101688 2.134275 21 H 3.394621 3.997709 3.497268 2.139816 1.101149 22 H 3.290672 2.166736 1.125845 2.117073 3.189934 23 H 2.117046 1.125848 2.166746 3.290332 3.665406 16 17 18 19 20 16 H 0.000000 17 H 2.496948 0.000000 18 H 4.156310 2.503016 0.000000 19 H 4.779410 4.196873 2.260535 0.000000 20 H 4.313688 5.020859 4.197255 2.503188 0.000000 21 H 2.464353 4.313690 4.779853 4.156119 2.496946 22 H 4.736830 4.197896 2.886494 1.800775 2.512894 23 H 4.109171 2.513080 1.800775 2.886862 4.197516 21 22 23 21 H 0.000000 22 H 4.109388 0.000000 23 H 4.736341 2.251733 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): 1.1833241 0.7403427 0.5920705 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 456.1640334001 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) = -0.852451520272E-01 A.U. after 11 cycles Convg = 0.8742D-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=3.68D-02 Max=3.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=3.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.59D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.56D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.18D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.36D-08 Max=1.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.12D-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 0.001121762 -0.000001530 -0.000637777 2 8 0.000655519 0.000000185 -0.000026756 3 6 0.001121930 0.000001879 -0.000637799 4 6 0.002288674 0.000002748 -0.001769259 5 6 0.002288503 -0.000002311 -0.001769164 6 1 0.000247185 -0.000006236 -0.000196414 7 1 0.000247146 0.000006270 -0.000196399 8 8 0.000748572 -0.000038150 -0.000116012 9 8 0.000748379 0.000038536 -0.000116138 10 6 -0.001418226 0.000000119 0.000801545 11 6 -0.001798364 -0.000023108 0.001137656 12 6 -0.001091679 -0.000006457 0.000546445 13 6 -0.001090829 0.000006200 0.000545996 14 6 -0.001798215 0.000022538 0.001137496 15 6 -0.001418281 -0.000000528 0.000801651 16 1 -0.000123743 0.000001361 0.000072090 17 1 -0.000198553 0.000004492 0.000135452 18 1 -0.000011449 0.000008064 0.000078256 19 1 -0.000011254 -0.000008134 0.000078311 20 1 -0.000198545 -0.000004566 0.000135436 21 1 -0.000123770 -0.000001401 0.000072119 22 1 -0.000092302 0.000001563 -0.000038452 23 1 -0.000092460 -0.000001533 -0.000038281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288674 RMS 0.000755453 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 6.72948 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532226 -1.136443 -0.335277 2 8 0 2.122600 0.000194 0.253450 3 6 0 1.532126 1.136726 -0.335381 4 6 0 0.543417 0.674926 -1.359708 5 6 0 0.543468 -0.674819 -1.359639 6 1 0 -0.042350 1.381042 -1.948594 7 1 0 -0.042259 -1.381038 -1.948445 8 8 0 1.903649 2.223905 0.066711 9 8 0 1.903859 -2.223554 0.066896 10 6 0 -1.006418 -0.724129 1.442060 11 6 0 -1.731603 -1.409258 0.542859 12 6 0 -2.607157 -0.761520 -0.462918 13 6 0 -2.607363 0.760510 -0.463294 14 6 0 -1.732447 1.408980 0.542566 15 6 0 -1.006909 0.724473 1.441954 16 1 0 -0.381828 -1.231648 2.193594 17 1 0 -1.725678 -2.510726 0.522504 18 1 0 -2.309227 -1.130640 -1.483535 19 1 0 -2.309021 1.129219 -1.483944 20 1 0 -1.727255 2.510449 0.522045 21 1 0 -0.382765 1.232522 2.193500 22 1 0 -3.658286 1.125534 -0.291025 23 1 0 -3.657893 -1.126755 -0.289941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409639 0.000000 3 C 2.273169 1.409641 0.000000 4 C 2.303965 2.356133 1.496680 0.000000 5 C 1.496682 2.356132 2.303964 1.349745 0.000000 6 H 3.379321 3.382713 2.267405 1.090188 2.217344 7 H 2.267407 3.382714 3.379319 2.217343 1.090188 8 O 3.404627 2.242254 1.217236 2.506838 3.505306 9 O 1.217237 2.242254 3.404629 3.505309 2.506840 10 C 3.126283 3.424644 3.614732 3.494173 3.202201 11 C 3.390890 4.114024 4.231462 3.624817 3.055298 12 C 4.158287 4.843964 4.555576 3.576831 3.276898 13 C 4.555328 4.844002 4.158518 3.276934 3.576498 14 C 4.231770 4.114566 3.391512 3.055657 3.624968 15 C 3.615075 3.425047 3.126591 3.202386 3.494369 16 H 3.172989 3.399081 3.958299 4.137277 3.713718 17 H 3.638459 4.602863 4.965195 4.340494 3.473045 18 H 4.009400 4.892544 4.605996 3.378310 2.891537 19 H 4.605197 4.892085 4.009198 2.891059 3.377380 20 H 4.965786 4.603792 3.639486 3.473628 4.340835 21 H 3.959028 3.399894 3.173519 3.714029 4.137712 22 H 5.662147 5.914514 5.190613 4.358834 4.694458 23 H 5.190326 5.914337 5.662306 4.694833 4.358891 6 7 8 9 10 6 H 0.000000 7 H 2.762080 0.000000 8 O 2.925540 4.565415 0.000000 9 O 4.565418 2.925544 4.447459 0.000000 10 C 4.105814 3.585617 4.364743 3.550924 0.000000 11 C 4.104471 3.010195 5.161555 3.755822 1.343078 12 C 3.657327 3.028084 5.435130 4.771531 2.488514 13 C 3.028278 3.656728 4.771966 5.434783 2.897853 14 C 3.010496 4.104397 3.756559 5.161811 2.426183 15 C 3.585704 4.105914 3.551188 4.365114 1.448603 16 H 4.909085 4.158619 4.657026 3.275834 1.101132 17 H 4.907726 3.196198 5.983017 3.669276 2.134208 18 H 3.415195 2.327657 5.603977 4.620432 3.228261 19 H 2.327469 3.413995 4.620547 5.603084 3.700428 20 H 3.196642 4.907769 3.670545 5.983555 3.439263 21 H 4.158711 4.909414 3.276241 4.657849 2.186799 22 H 3.985951 4.701658 5.680626 6.502457 3.668411 23 H 4.702374 3.985989 6.502682 5.680086 3.192530 11 12 13 14 15 11 C 0.000000 12 C 1.482479 0.000000 13 C 2.546997 1.522030 0.000000 14 C 2.818239 2.546995 1.482480 0.000000 15 C 2.426183 2.897845 2.488519 1.343077 0.000000 16 H 2.139712 3.497165 3.997594 3.394552 2.186801 17 H 1.101672 2.192666 3.528477 3.919764 3.439263 18 H 2.125453 1.125465 2.169384 3.299611 3.700806 19 H 3.299273 2.169394 1.125468 2.125428 3.228033 20 H 3.919764 3.528478 2.192663 1.101672 2.134207 21 H 3.394552 3.997584 3.497168 2.139711 1.101131 22 H 3.291297 2.166885 1.125769 2.117562 3.192783 23 H 2.117535 1.125773 2.166895 3.290952 3.668000 16 17 18 19 20 16 H 0.000000 17 H 2.496901 0.000000 18 H 4.152872 2.503869 0.000000 19 H 4.776196 4.197061 2.259859 0.000000 20 H 4.313645 5.021175 4.197448 2.504045 0.000000 21 H 2.464171 4.313647 4.776649 4.152677 2.496900 22 H 4.739706 4.197522 2.886583 1.800995 2.511564 23 H 4.112365 2.511751 1.800995 2.886956 4.197134 21 22 23 21 H 0.000000 22 H 4.112584 0.000000 23 H 4.739212 2.252290 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): 1.1805213 0.7347824 0.5892188 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 455.5876464090 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) = -0.857253728285E-01 A.U. after 11 cycles Convg = 0.7900D-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=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.51D-04 Max=7.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.84D-06 Max=5.70D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.50D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.17D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.05D-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 0.001071360 -0.000000947 -0.000615235 2 8 0.000622484 0.000000179 -0.000040533 3 6 0.001071484 0.000001264 -0.000615230 4 6 0.002182537 0.000003459 -0.001675589 5 6 0.002182426 -0.000003054 -0.001675551 6 1 0.000237814 -0.000006093 -0.000186370 7 1 0.000237792 0.000006125 -0.000186367 8 8 0.000732650 -0.000034389 -0.000150161 9 8 0.000732452 0.000034761 -0.000150237 10 6 -0.001420697 0.000001253 0.000830773 11 6 -0.001683671 -0.000017370 0.001063269 12 6 -0.001023140 -0.000005873 0.000514298 13 6 -0.001022261 0.000005650 0.000513814 14 6 -0.001683549 0.000016847 0.001063134 15 6 -0.001420780 -0.000001665 0.000830885 16 1 -0.000127511 0.000001215 0.000077163 17 1 -0.000181103 0.000003702 0.000122648 18 1 -0.000013585 0.000006982 0.000073140 19 1 -0.000013379 -0.000007059 0.000073192 20 1 -0.000181098 -0.000003770 0.000122637 21 1 -0.000127542 -0.000001258 0.000077192 22 1 -0.000086261 0.000001222 -0.000033528 23 1 -0.000086420 -0.000001183 -0.000033344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182537 RMS 0.000722555 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 6.98834 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538981 -1.136428 -0.339141 2 8 0 2.125601 0.000194 0.253300 3 6 0 1.538882 1.136714 -0.339245 4 6 0 0.557083 0.674875 -1.370286 5 6 0 0.557133 -0.674766 -1.370217 6 1 0 -0.025102 1.380866 -1.962888 7 1 0 -0.025011 -1.380859 -1.962738 8 8 0 1.907177 2.223814 0.065941 9 8 0 1.907386 -2.223461 0.066126 10 6 0 -1.015562 -0.724138 1.447463 11 6 0 -1.742068 -1.409336 0.549525 12 6 0 -2.613524 -0.761514 -0.459688 13 6 0 -2.613725 0.760503 -0.460067 14 6 0 -1.742911 1.409055 0.549232 15 6 0 -1.016054 0.724479 1.447358 16 1 0 -0.391737 -1.231567 2.199666 17 1 0 -1.738918 -2.510839 0.531464 18 1 0 -2.309957 -1.130344 -1.478828 19 1 0 -2.309734 1.128918 -1.479236 20 1 0 -1.740495 2.510557 0.531005 21 1 0 -0.392676 1.232438 2.199574 22 1 0 -3.665369 1.125782 -0.293267 23 1 0 -3.664986 -1.126999 -0.292167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409617 0.000000 3 C 2.273142 1.409618 0.000000 4 C 2.303954 2.356156 1.496753 0.000000 5 C 1.496755 2.356156 2.303952 1.349641 0.000000 6 H 3.379302 3.382790 2.267570 1.090202 2.217179 7 H 2.267573 3.382790 3.379300 2.217178 1.090202 8 O 3.404539 2.242163 1.217211 2.506933 3.505272 9 O 1.217212 2.242163 3.404540 3.505274 2.506934 10 C 3.144461 3.437673 3.630466 3.517123 3.227248 11 C 3.410204 4.127153 4.246989 3.649069 3.084044 12 C 4.171138 4.852614 4.567303 3.597937 3.299948 13 C 4.567049 4.852646 4.171364 3.299977 3.597598 14 C 4.247294 4.127693 3.410825 3.084403 3.649219 15 C 3.630807 3.438075 3.144772 3.227435 3.517320 16 H 3.190966 3.412121 3.972670 4.156842 3.735565 17 H 3.659452 4.617053 4.980638 4.363147 3.501344 18 H 4.014131 4.894135 4.609964 3.389766 2.905091 19 H 4.609145 4.893658 4.013912 2.904593 3.388818 20 H 4.981227 4.617980 3.660478 3.501928 4.363488 21 H 3.973399 3.412935 3.191501 3.735882 4.157279 22 H 5.674942 5.924612 5.204467 4.380912 4.715010 23 H 5.204188 5.924441 5.675109 4.715396 4.380982 6 7 8 9 10 6 H 0.000000 7 H 2.761726 0.000000 8 O 2.925817 4.565365 0.000000 9 O 4.565368 2.925821 4.447275 0.000000 10 C 4.128262 3.611364 4.375092 3.563662 0.000000 11 C 4.128610 3.043117 5.172100 3.770276 1.342981 12 C 3.680942 3.056657 5.442904 4.780418 2.488394 13 C 3.056843 3.680338 4.780849 5.442551 2.897750 14 C 3.043421 4.128535 3.771013 5.172353 2.426184 15 C 3.611456 4.128362 3.563930 4.375461 1.448617 16 H 4.928092 4.181194 4.666631 3.289652 1.101114 17 H 4.929943 3.230384 5.993969 3.687093 2.134151 18 H 3.429439 2.349022 5.605435 4.622528 3.225467 19 H 2.348817 3.428223 4.622629 5.604524 3.697872 20 H 3.230833 4.929986 3.688362 5.994504 3.439284 21 H 4.181296 4.928422 3.290067 4.667454 2.186744 22 H 4.013011 4.724679 5.691044 6.511697 3.670670 23 H 4.725406 4.013063 6.511927 5.690513 3.195005 11 12 13 14 15 11 C 0.000000 12 C 1.482438 0.000000 13 C 2.547011 1.522017 0.000000 14 C 2.818392 2.547010 1.482438 0.000000 15 C 2.426184 2.897743 2.488398 1.342980 0.000000 16 H 2.139617 3.497063 3.997469 3.394479 2.186745 17 H 1.101656 2.192592 3.528470 3.919937 3.439285 18 H 2.124748 1.125538 2.169205 3.298958 3.698259 19 H 3.298613 2.169216 1.125542 2.124723 3.225234 20 H 3.919937 3.528470 2.192589 1.101655 2.134149 21 H 3.394479 3.997460 3.497066 2.139616 1.101114 22 H 3.291840 2.167016 1.125703 2.117994 3.195261 23 H 2.117965 1.125707 2.167027 3.291489 3.670254 16 17 18 19 20 16 H 0.000000 17 H 2.496864 0.000000 18 H 4.149836 2.504621 0.000000 19 H 4.773355 4.197211 2.259262 0.000000 20 H 4.313591 5.021397 4.197604 2.504801 0.000000 21 H 2.464005 4.313593 4.773819 4.149635 2.496863 22 H 4.742202 4.197190 2.886660 1.801189 2.510412 23 H 4.115134 2.510602 1.801189 2.887040 4.196796 21 22 23 21 H 0.000000 22 H 4.115356 0.000000 23 H 4.741702 2.252781 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): 1.1777026 0.7292553 0.5863704 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 455.0123858318 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) = -0.861845039424E-01 A.U. after 11 cycles Convg = 0.6555D-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=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.88D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.43D-04 Max=7.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.78D-06 Max=5.62D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.44D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 14 RMS=1.16D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.31D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 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 0.001023647 -0.000000368 -0.000593384 2 8 0.000590929 0.000000167 -0.000052282 3 6 0.001023731 0.000000670 -0.000593362 4 6 0.002081104 0.000003966 -0.001586705 5 6 0.002081055 -0.000003594 -0.001586719 6 1 0.000228387 -0.000005930 -0.000176551 7 1 0.000228377 0.000005962 -0.000176556 8 8 0.000717084 -0.000030792 -0.000180020 9 8 0.000716891 0.000031145 -0.000180065 10 6 -0.001416920 0.000001942 0.000852148 11 6 -0.001579047 -0.000012840 0.000995910 12 6 -0.000958564 -0.000005366 0.000483519 13 6 -0.000957660 0.000005173 0.000482999 14 6 -0.001578940 0.000012361 0.000995793 15 6 -0.001417026 -0.000002356 0.000852266 16 1 -0.000130265 0.000001112 0.000081113 17 1 -0.000165614 0.000003002 0.000111318 18 1 -0.000015037 0.000006028 0.000068415 19 1 -0.000014822 -0.000006111 0.000068463 20 1 -0.000165613 -0.000003063 0.000111310 21 1 -0.000130302 -0.000001157 0.000081144 22 1 -0.000080616 0.000000897 -0.000029474 23 1 -0.000080779 -0.000000850 -0.000029280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081104 RMS 0.000691602 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 7.24719 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545732 -1.136414 -0.343035 2 8 0 2.128583 0.000195 0.253087 3 6 0 1.545633 1.136701 -0.343138 4 6 0 0.570700 0.674830 -1.380754 5 6 0 0.570750 -0.674719 -1.380685 6 1 0 -0.007814 1.380715 -1.977087 7 1 0 -0.007724 -1.380706 -1.976938 8 8 0 1.910785 2.223732 0.064994 9 8 0 1.910993 -2.223378 0.065180 10 6 0 -1.025078 -0.724143 1.453226 11 6 0 -1.752331 -1.409394 0.556063 12 6 0 -2.619762 -0.761508 -0.456517 13 6 0 -2.619956 0.760496 -0.456900 14 6 0 -1.753173 1.409110 0.555769 15 6 0 -1.025570 0.724481 1.453123 16 1 0 -0.402268 -1.231494 2.206297 17 1 0 -1.751588 -2.510916 0.539984 18 1 0 -2.310837 -1.130087 -1.474209 19 1 0 -2.310595 1.128654 -1.474615 20 1 0 -1.753165 2.510630 0.539525 21 1 0 -0.403210 1.232361 2.206208 22 1 0 -3.672278 1.125998 -0.295334 23 1 0 -3.671905 -1.127211 -0.294219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409595 0.000000 3 C 2.273115 1.409596 0.000000 4 C 2.303942 2.356176 1.496819 0.000000 5 C 1.496820 2.356176 2.303941 1.349548 0.000000 6 H 3.379285 3.382855 2.267715 1.090214 2.217034 7 H 2.267717 3.382855 3.379283 2.217033 1.090214 8 O 3.404458 2.242082 1.217187 2.507013 3.505239 9 O 1.217187 2.242082 3.404459 3.505241 2.507014 10 C 3.163160 3.451171 3.646673 3.540491 3.252717 11 C 3.429302 4.140076 4.262362 3.673107 3.112466 12 C 4.183870 4.861122 4.578926 3.618885 3.322798 13 C 4.578666 4.861148 4.184089 3.322819 3.618539 14 C 4.262665 4.140614 3.429921 3.112824 3.673257 15 C 3.647013 3.451573 3.163474 3.252906 3.540687 16 H 3.209803 3.425974 3.987767 4.177041 3.758085 17 H 3.679850 4.630736 4.995667 4.385343 3.529001 18 H 4.019044 4.895870 4.614110 3.401428 2.918844 19 H 4.613270 4.895373 4.018806 2.918327 3.400460 20 H 4.996254 4.631663 3.680875 3.529587 4.385685 21 H 3.988497 3.426790 3.210343 3.758408 4.177482 22 H 5.687566 5.934492 5.218141 4.402789 4.735384 23 H 5.217874 5.934329 5.687741 4.735780 4.402872 6 7 8 9 10 6 H 0.000000 7 H 2.761421 0.000000 8 O 2.926055 4.565319 0.000000 9 O 4.565321 2.926057 4.447110 0.000000 10 C 4.151181 3.637597 4.385937 3.576995 0.000000 11 C 4.152698 3.075803 5.182584 3.784637 1.342896 12 C 3.704528 3.085097 5.450641 4.789255 2.488279 13 C 3.085276 3.703919 4.789681 5.450281 2.897649 14 C 3.076109 4.152622 3.785374 5.182833 2.426174 15 C 3.637693 4.151282 3.577267 4.386304 1.448624 16 H 4.947720 4.204448 4.676962 3.304451 1.101096 17 H 4.951888 3.263945 6.004622 3.704405 2.134101 18 H 3.443970 2.370628 5.607079 4.624808 3.223018 19 H 2.370404 3.442736 4.624894 5.606148 3.695628 20 H 3.264398 4.951933 3.705674 6.005155 3.439290 21 H 4.204557 4.948053 3.304873 4.677785 2.186689 22 H 4.039985 4.747664 5.701355 6.520829 3.672623 23 H 4.748401 4.040053 6.521065 5.700834 3.197143 11 12 13 14 15 11 C 0.000000 12 C 1.482400 0.000000 13 C 2.547016 1.522004 0.000000 14 C 2.818505 2.547015 1.482401 0.000000 15 C 2.426175 2.897643 2.488283 1.342895 0.000000 16 H 2.139531 3.496962 3.997347 3.394404 2.186690 17 H 1.101640 2.192526 3.528453 3.920059 3.439291 18 H 2.124133 1.125602 2.169049 3.298381 3.696025 19 H 3.298030 2.169060 1.125605 2.124108 3.222777 20 H 3.920059 3.528453 2.192523 1.101639 2.134100 21 H 3.394404 3.997339 3.496965 2.139530 1.101095 22 H 3.292308 2.167130 1.125646 2.118371 3.197402 23 H 2.118342 1.125649 2.167141 3.291951 3.672201 16 17 18 19 20 16 H 0.000000 17 H 2.496835 0.000000 18 H 4.147173 2.505279 0.000000 19 H 4.770862 4.197329 2.258740 0.000000 20 H 4.313530 5.021546 4.197730 2.505463 0.000000 21 H 2.463855 4.313531 4.771337 4.146966 2.496834 22 H 4.744354 4.196898 2.886726 1.801358 2.509420 23 H 4.117521 2.509612 1.801358 2.887114 4.196496 21 22 23 21 H 0.000000 22 H 4.117746 0.000000 23 H 4.743847 2.253210 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): 1.1748745 0.7237656 0.5835258 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 454.4388126979 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) = -0.866237641280E-01 A.U. after 11 cycles Convg = 0.6379D-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=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=7.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.40D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.02D-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 0.000978340 0.000000149 -0.000572018 2 8 0.000561144 0.000000162 -0.000062445 3 6 0.000978396 0.000000128 -0.000571976 4 6 0.001983865 0.000004311 -0.001502015 5 6 0.001983860 -0.000003968 -0.001502064 6 1 0.000218967 -0.000005753 -0.000166994 7 1 0.000218969 0.000005783 -0.000167006 8 8 0.000701910 -0.000027425 -0.000205791 9 8 0.000701727 0.000027765 -0.000205814 10 6 -0.001407419 0.000002270 0.000866074 11 6 -0.001483468 -0.000009244 0.000934728 12 6 -0.000897940 -0.000004938 0.000454166 13 6 -0.000897004 0.000004772 0.000453615 14 6 -0.001483373 0.000008804 0.000934621 15 6 -0.001407544 -0.000002683 0.000866197 16 1 -0.000132083 0.000001046 0.000084013 17 1 -0.000151874 0.000002407 0.000101312 18 1 -0.000015923 0.000005202 0.000064066 19 1 -0.000015699 -0.000005291 0.000064112 20 1 -0.000151878 -0.000002461 0.000101308 21 1 -0.000132125 -0.000001091 0.000084045 22 1 -0.000075341 0.000000600 -0.000026169 23 1 -0.000075506 -0.000000544 -0.000025964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983865 RMS 0.000662291 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 7.50605 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552475 -1.136400 -0.346955 2 8 0 2.131546 0.000196 0.252816 3 6 0 1.552377 1.136689 -0.347058 4 6 0 0.584258 0.674789 -1.391104 5 6 0 0.584309 -0.674676 -1.391037 6 1 0 0.009480 1.380587 -1.991161 7 1 0 0.009571 -1.380575 -1.991012 8 8 0 1.914474 2.223659 0.063878 9 8 0 1.914681 -2.223303 0.064064 10 6 0 -1.034935 -0.724145 1.459320 11 6 0 -1.762411 -1.409437 0.562481 12 6 0 -2.625869 -0.761503 -0.453409 13 6 0 -2.626057 0.760489 -0.453796 14 6 0 -1.763253 1.409150 0.562186 15 6 0 -1.035429 0.724481 1.459218 16 1 0 -0.413376 -1.231427 2.213442 17 1 0 -1.763743 -2.510966 0.548104 18 1 0 -2.311836 -1.129863 -1.469675 19 1 0 -2.311574 1.128424 -1.470081 20 1 0 -1.765321 2.510675 0.547644 21 1 0 -0.414322 1.232291 2.213356 22 1 0 -3.679019 1.126186 -0.297263 23 1 0 -3.678657 -1.127393 -0.296130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409573 0.000000 3 C 2.273089 1.409575 0.000000 4 C 2.303931 2.356193 1.496876 0.000000 5 C 1.496878 2.356193 2.303929 1.349465 0.000000 6 H 3.379271 3.382909 2.267839 1.090224 2.216908 7 H 2.267841 3.382909 3.379269 2.216907 1.090224 8 O 3.404383 2.242009 1.217164 2.507080 3.505205 9 O 1.217164 2.242010 3.404384 3.505207 2.507081 10 C 3.182338 3.465101 3.663317 3.564229 3.278557 11 C 3.448201 4.152813 4.277597 3.696938 3.140573 12 C 4.196479 4.869490 4.590445 3.639660 3.345433 13 C 4.590177 4.869510 4.196692 3.345447 3.639308 14 C 4.277898 4.153350 3.448820 3.140929 3.697087 15 C 3.663657 3.465504 3.182654 3.278748 3.564427 16 H 3.229432 3.440578 4.003538 4.197820 3.781219 17 H 3.699711 4.643964 5.010324 4.407116 3.556061 18 H 4.024108 4.897718 4.618405 3.413254 2.932752 19 H 4.617544 4.897201 4.023849 2.932212 3.412265 20 H 5.010911 4.644889 3.700736 3.556648 4.407460 21 H 4.004269 3.441397 3.229978 3.781548 4.198265 22 H 5.700026 5.944165 5.231643 4.424453 4.755566 23 H 5.231387 5.944010 5.700208 4.755973 4.424551 6 7 8 9 10 6 H 0.000000 7 H 2.761162 0.000000 8 O 2.926254 4.565276 0.000000 9 O 4.565278 2.926256 4.446963 0.000000 10 C 4.174509 3.664245 4.397252 3.590885 0.000000 11 C 4.176711 3.108228 5.193022 3.798922 1.342820 12 C 3.728042 3.113361 5.458342 4.798045 2.488172 13 C 3.113530 3.727428 4.798466 5.457975 2.897554 14 C 3.108534 4.176637 3.799659 5.193269 2.426158 15 C 3.664345 4.174610 3.591161 4.397617 1.448626 16 H 4.967908 4.228305 4.687977 3.320165 1.101077 17 H 4.973567 3.296898 6.015017 3.721270 2.134058 18 H 3.458731 2.392400 5.608886 4.627247 3.220884 19 H 2.392154 3.457479 4.627316 5.607932 3.693672 20 H 3.297355 4.973615 3.722539 6.015548 3.439285 21 H 4.228423 4.968245 3.320595 4.688799 2.186635 22 H 4.066822 4.770570 5.711571 6.529864 3.674301 23 H 4.771315 4.066909 6.530105 5.711059 3.198981 11 12 13 14 15 11 C 0.000000 12 C 1.482366 0.000000 13 C 2.547014 1.521992 0.000000 14 C 2.818587 2.547013 1.482367 0.000000 15 C 2.426158 2.897548 2.488175 1.342820 0.000000 16 H 2.139452 3.496863 3.997229 3.394327 2.186636 17 H 1.101624 2.192466 3.528428 3.920141 3.439285 18 H 2.123602 1.125657 2.168912 3.297877 3.694079 19 H 3.297518 2.168923 1.125660 2.123576 3.220637 20 H 3.920141 3.528427 2.192464 1.101623 2.134057 21 H 3.394327 3.997222 3.496865 2.139452 1.101076 22 H 3.292708 2.167228 1.125596 2.118698 3.199244 23 H 2.118669 1.125600 2.167239 3.292344 3.673872 16 17 18 19 20 16 H 0.000000 17 H 2.496811 0.000000 18 H 4.144854 2.505849 0.000000 19 H 4.768689 4.197421 2.258287 0.000000 20 H 4.313463 5.021641 4.197830 2.506038 0.000000 21 H 2.463718 4.313464 4.769176 4.144642 2.496810 22 H 4.746199 4.196641 2.886780 1.801503 2.508569 23 H 4.119567 2.508764 1.801503 2.887176 4.196230 21 22 23 21 H 0.000000 22 H 4.119795 0.000000 23 H 4.745683 2.253579 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): 1.1720444 0.7183163 0.5806849 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 453.8673955541 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) = -0.870441787447E-01 A.U. after 11 cycles Convg = 0.6255D-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=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.28D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.29D-04 Max=7.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.49D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.35D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.14D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 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 0.000935200 0.000000658 -0.000551019 2 8 0.000533284 0.000000152 -0.000071323 3 6 0.000935217 -0.000000395 -0.000550966 4 6 0.001890392 0.000004533 -0.001421031 5 6 0.001890428 -0.000004215 -0.001421113 6 1 0.000209601 -0.000005567 -0.000157724 7 1 0.000209612 0.000005596 -0.000157741 8 8 0.000687106 -0.000024289 -0.000227656 9 8 0.000686940 0.000024612 -0.000227669 10 6 -0.001392692 0.000002313 0.000873042 11 6 -0.001395977 -0.000006365 0.000878934 12 6 -0.000841197 -0.000004583 0.000426276 13 6 -0.000840232 0.000004440 0.000425691 14 6 -0.001395894 0.000005957 0.000878841 15 6 -0.001392833 -0.000002720 0.000873168 16 1 -0.000133035 0.000001008 0.000085936 17 1 -0.000139683 0.000001917 0.000092477 18 1 -0.000016356 0.000004486 0.000060077 19 1 -0.000016119 -0.000004581 0.000060121 20 1 -0.000139692 -0.000001966 0.000092475 21 1 -0.000133081 -0.000001054 0.000085968 22 1 -0.000070410 0.000000329 -0.000023492 23 1 -0.000070579 -0.000000266 -0.000023275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890428 RMS 0.000634364 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 7.76491 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559212 -1.136386 -0.350897 2 8 0 2.134491 0.000197 0.252486 3 6 0 1.559113 1.136677 -0.350999 4 6 0 0.597750 0.674753 -1.401332 5 6 0 0.597800 -0.674637 -1.401265 6 1 0 0.026752 1.380479 -2.005085 7 1 0 0.026844 -1.380465 -2.004938 8 8 0 1.918246 2.223596 0.062601 9 8 0 1.918452 -2.223238 0.062787 10 6 0 -1.045107 -0.724145 1.465715 11 6 0 -1.772328 -1.409467 0.568792 12 6 0 -2.631849 -0.761498 -0.450363 13 6 0 -2.632029 0.760482 -0.450755 14 6 0 -1.773169 1.409177 0.568497 15 6 0 -1.045602 0.724477 1.465613 16 1 0 -0.425013 -1.231367 2.221055 17 1 0 -1.775438 -2.510995 0.555862 18 1 0 -2.312925 -1.129672 -1.465224 19 1 0 -2.312640 1.128225 -1.465630 20 1 0 -1.777016 2.510700 0.555402 21 1 0 -0.425963 1.232227 2.220971 22 1 0 -3.685600 1.126347 -0.299082 23 1 0 -3.685249 -1.127547 -0.297930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409553 0.000000 3 C 2.273063 1.409554 0.000000 4 C 2.303920 2.356207 1.496928 0.000000 5 C 1.496929 2.356207 2.303918 1.349390 0.000000 6 H 3.379257 3.382953 2.267944 1.090232 2.216799 7 H 2.267946 3.382953 3.379256 2.216799 1.090232 8 O 3.404315 2.241946 1.217141 2.507135 3.505172 9 O 1.217142 2.241946 3.404317 3.505174 2.507136 10 C 3.201952 3.479431 3.680363 3.588293 3.304719 11 C 3.466923 4.165385 4.292710 3.720568 3.168376 12 C 4.208969 4.877722 4.601859 3.660255 3.367847 13 C 4.601585 4.877735 4.209175 3.367851 3.659896 14 C 4.293010 4.165920 3.467540 3.168731 3.720717 15 C 3.680703 3.479835 3.202269 3.304913 3.588493 16 H 3.249785 3.455875 4.019932 4.219125 3.804904 17 H 3.719092 4.656787 5.024653 4.428500 3.582571 18 H 4.029294 4.899657 4.622825 3.425209 2.946772 19 H 4.621940 4.899117 4.029013 2.946208 3.424196 20 H 5.025239 4.657711 3.720116 3.583158 4.428846 21 H 4.020665 3.456697 3.250337 3.805239 4.219575 22 H 5.712328 5.953646 5.244980 4.445894 4.775549 23 H 5.244736 5.953498 5.712518 4.775967 4.446008 6 7 8 9 10 6 H 0.000000 7 H 2.760944 0.000000 8 O 2.926418 4.565236 0.000000 9 O 4.565238 2.926420 4.446834 0.000000 10 C 4.198187 3.691242 4.409009 3.605297 0.000000 11 C 4.200634 3.140373 5.203432 3.813151 1.342753 12 C 3.751451 3.141412 5.466011 4.806792 2.488072 13 C 3.141569 3.750833 4.807207 5.465637 2.897464 14 C 3.140679 4.200561 3.813889 5.203676 2.426136 15 C 3.691345 4.198291 3.605577 4.409372 1.448623 16 H 4.988596 4.252696 4.699633 3.336729 1.101058 17 H 4.994988 3.329266 6.025193 3.737746 2.134021 18 H 3.473672 2.414271 5.610834 4.629822 3.219039 19 H 2.414001 3.472400 4.629873 5.609857 3.691977 20 H 3.329726 4.995040 3.739016 6.025722 3.439271 21 H 4.252820 4.988938 3.337167 4.700455 2.186582 22 H 4.093481 4.793359 5.721700 6.538812 3.675735 23 H 4.794114 4.093590 6.539059 5.721199 3.200551 11 12 13 14 15 11 C 0.000000 12 C 1.482335 0.000000 13 C 2.547006 1.521980 0.000000 14 C 2.818644 2.547005 1.482336 0.000000 15 C 2.426136 2.897459 2.488074 1.342753 0.000000 16 H 2.139381 3.496766 3.997117 3.394251 2.186584 17 H 1.101608 2.192412 3.528397 3.920192 3.439271 18 H 2.123146 1.125703 2.168792 3.297440 3.692395 19 H 3.297072 2.168804 1.125707 2.123119 3.218786 20 H 3.920192 3.528396 2.192410 1.101608 2.134020 21 H 3.394251 3.997111 3.496768 2.139380 1.101057 22 H 3.293048 2.167310 1.125554 2.118981 3.200818 23 H 2.118951 1.125558 2.167321 3.292676 3.675298 16 17 18 19 20 16 H 0.000000 17 H 2.496790 0.000000 18 H 4.142849 2.506338 0.000000 19 H 4.766807 4.197491 2.257897 0.000000 20 H 4.313395 5.021695 4.197909 2.506532 0.000000 21 H 2.463594 4.313395 4.767308 4.142631 2.496790 22 H 4.747771 4.196415 2.886823 1.801626 2.507842 23 H 4.121310 2.508041 1.801626 2.887228 4.195994 21 22 23 21 H 0.000000 22 H 4.121543 0.000000 23 H 4.747245 2.253894 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): 1.1692192 0.7129093 0.5778474 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 453.2985147454 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) = -0.874466083449E-01 A.U. after 11 cycles Convg = 0.6409D-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=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.22D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=8.73D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.93D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.19 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 0.000894026 0.000001138 -0.000530258 2 8 0.000507405 0.000000144 -0.000079153 3 6 0.000894020 -0.000000893 -0.000530190 4 6 0.001800331 0.000004668 -0.001343390 5 6 0.001800394 -0.000004375 -0.001343485 6 1 0.000200324 -0.000005373 -0.000148756 7 1 0.000200343 0.000005402 -0.000148776 8 8 0.000672585 -0.000021401 -0.000245850 9 8 0.000672444 0.000021711 -0.000245860 10 6 -0.001373225 0.000002135 0.000873612 11 6 -0.001315650 -0.000004039 0.000827780 12 6 -0.000788248 -0.000004290 0.000399876 13 6 -0.000787246 0.000004170 0.000399258 14 6 -0.001315585 0.000003662 0.000827697 15 6 -0.001373380 -0.000002537 0.000873737 16 1 -0.000133188 0.000000992 0.000086966 17 1 -0.000128854 0.000001528 0.000084671 18 1 -0.000016435 0.000003871 0.000056421 19 1 -0.000016186 -0.000003974 0.000056463 20 1 -0.000128863 -0.000001573 0.000084672 21 1 -0.000133238 -0.000001038 0.000086998 22 1 -0.000065800 0.000000085 -0.000021332 23 1 -0.000065973 -0.000000014 -0.000021102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800394 RMS 0.000607603 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 8.02378 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565942 -1.136373 -0.354858 2 8 0 2.137425 0.000198 0.252099 3 6 0 1.565843 1.136666 -0.354960 4 6 0 0.611168 0.674720 -1.411430 5 6 0 0.611219 -0.674603 -1.411364 6 1 0 0.043979 1.380390 -2.018840 7 1 0 0.044072 -1.380374 -2.018695 8 8 0 1.922101 2.223541 0.061171 9 8 0 1.922307 -2.223181 0.061356 10 6 0 -1.055567 -0.724143 1.472379 11 6 0 -1.782100 -1.409487 0.575005 12 6 0 -2.637707 -0.761492 -0.447381 13 6 0 -2.637879 0.760476 -0.447777 14 6 0 -1.782940 1.409194 0.574710 15 6 0 -1.056063 0.724472 1.472278 16 1 0 -0.437135 -1.231312 2.229088 17 1 0 -1.786724 -2.511008 0.563298 18 1 0 -2.314079 -1.129510 -1.460851 19 1 0 -2.313770 1.128054 -1.461257 20 1 0 -1.788304 2.510710 0.562838 21 1 0 -0.438089 1.232168 2.229008 22 1 0 -3.692031 1.126483 -0.300820 23 1 0 -3.691692 -1.127675 -0.299646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409533 0.000000 3 C 2.273039 1.409534 0.000000 4 C 2.303909 2.356219 1.496973 0.000000 5 C 1.496974 2.356218 2.303907 1.349323 0.000000 6 H 3.379246 3.382989 2.268033 1.090239 2.216706 7 H 2.268034 3.382988 3.379244 2.216705 1.090239 8 O 3.404254 2.241890 1.217120 2.507178 3.505140 9 O 1.217121 2.241890 3.404256 3.505141 2.507179 10 C 3.221962 3.494131 3.697779 3.612642 3.331156 11 C 3.485487 4.177817 4.307720 3.744005 3.195887 12 C 4.221346 4.885829 4.613175 3.680664 3.390035 13 C 4.612893 4.885834 4.221542 3.390028 3.680298 14 C 4.308018 4.178350 3.486102 3.196241 3.744155 15 C 3.698118 3.494535 3.222281 3.331352 3.612842 16 H 3.270796 3.471809 4.036898 4.240904 3.829081 17 H 3.738048 4.669255 5.038693 4.449528 3.608574 18 H 4.034580 4.901666 4.627348 3.437261 2.960872 19 H 4.626436 4.901100 4.034274 2.960280 3.436223 20 H 5.039280 4.670179 3.739071 3.609163 4.449876 21 H 4.037634 3.472635 3.271354 3.829422 4.241359 22 H 5.724483 5.962951 5.258163 4.467109 4.795329 23 H 5.257931 5.962812 5.724682 4.795759 4.467241 6 7 8 9 10 6 H 0.000000 7 H 2.760764 0.000000 8 O 2.926550 4.565199 0.000000 9 O 4.565201 2.926552 4.446722 0.000000 10 C 4.222164 3.718527 4.421183 3.620198 0.000000 11 C 4.224454 3.172228 5.213830 3.827344 1.342693 12 C 3.774729 3.169224 5.473655 4.815504 2.487979 13 C 3.169368 3.774107 4.815912 5.473274 2.897379 14 C 3.172533 4.224383 3.828083 5.214071 2.426110 15 C 3.718632 4.222271 3.620482 4.421544 1.448616 16 H 5.009726 4.277551 4.711886 3.354077 1.101039 17 H 5.016163 3.361077 6.035186 3.753892 2.133988 18 H 3.488752 2.436185 5.612907 4.632515 3.217455 19 H 2.435888 3.487459 4.632546 5.611905 3.690519 20 H 3.361539 5.016218 3.755162 6.035714 3.439250 21 H 4.277683 5.010073 3.354525 4.712709 2.186532 22 H 4.119931 4.816003 5.731758 6.547687 3.676954 23 H 4.816768 4.120063 6.547940 5.731269 3.201885 11 12 13 14 15 11 C 0.000000 12 C 1.482307 0.000000 13 C 2.546994 1.521968 0.000000 14 C 2.818681 2.546993 1.482308 0.000000 15 C 2.426110 2.897375 2.487982 1.342693 0.000000 16 H 2.139314 3.496675 3.997012 3.394176 2.186533 17 H 1.101593 2.192361 3.528363 3.920220 3.439251 18 H 2.122758 1.125742 2.168689 3.297065 3.690949 19 H 3.296688 2.168702 1.125746 2.122730 3.217194 20 H 3.920220 3.528362 2.192360 1.101593 2.133987 21 H 3.394176 3.997006 3.496676 2.139314 1.101038 22 H 3.293334 2.167378 1.125519 2.119223 3.202158 23 H 2.119192 1.125522 2.167390 3.292953 3.676508 16 17 18 19 20 16 H 0.000000 17 H 2.496772 0.000000 18 H 4.141127 2.506754 0.000000 19 H 4.765188 4.197544 2.257565 0.000000 20 H 4.313325 5.021718 4.197971 2.506953 0.000000 21 H 2.463481 4.313325 4.765703 4.140902 2.496771 22 H 4.749103 4.196216 2.886854 1.801727 2.507223 23 H 4.122788 2.507426 1.801727 2.887270 4.195785 21 22 23 21 H 0.000000 22 H 4.123024 0.000000 23 H 4.748566 2.254158 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): 1.1664060 0.7075457 0.5750123 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 452.7324659383 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) = -0.878317750442E-01 A.U. after 11 cycles Convg = 0.5836D-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=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.23D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=7.64D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.39D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=9.74D-09 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 0.000854621 0.000001560 -0.000509685 2 8 0.000483514 0.000000141 -0.000086066 3 6 0.000854593 -0.000001335 -0.000509608 4 6 0.001713381 0.000004722 -0.001268785 5 6 0.001713467 -0.000004451 -0.001268899 6 1 0.000191167 -0.000005180 -0.000140086 7 1 0.000191194 0.000005207 -0.000140109 8 8 0.000658261 -0.000018780 -0.000260586 9 8 0.000658149 0.000019076 -0.000260600 10 6 -0.001349447 0.000001798 0.000868328 11 6 -0.001241669 -0.000002136 0.000780631 12 6 -0.000738953 -0.000004051 0.000374963 13 6 -0.000737912 0.000003951 0.000374309 14 6 -0.001241612 0.000001787 0.000780556 15 6 -0.001349616 -0.000002192 0.000868458 16 1 -0.000132617 0.000000993 0.000087190 17 1 -0.000119211 0.000001224 0.000077756 18 1 -0.000016257 0.000003347 0.000053067 19 1 -0.000015995 -0.000003455 0.000053110 20 1 -0.000119223 -0.000001264 0.000077759 21 1 -0.000132670 -0.000001040 0.000087221 22 1 -0.000061494 -0.000000130 -0.000019584 23 1 -0.000061674 0.000000209 -0.000019340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713467 RMS 0.000581824 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 8.28264 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572667 -1.136360 -0.358834 2 8 0 2.140351 0.000199 0.251655 3 6 0 1.572569 1.136655 -0.358935 4 6 0 0.624509 0.674691 -1.421394 5 6 0 0.624561 -0.674571 -1.421329 6 1 0 0.061141 1.380317 -2.032410 7 1 0 0.061236 -1.380299 -2.032268 8 8 0 1.926044 2.223494 0.059595 9 8 0 1.926249 -2.223133 0.059780 10 6 0 -1.066291 -0.724140 1.479284 11 6 0 -1.791747 -1.409499 0.581131 12 6 0 -2.643451 -0.761487 -0.444460 13 6 0 -2.643614 0.760470 -0.444862 14 6 0 -1.792586 1.409204 0.580835 15 6 0 -1.066788 0.724466 1.479184 16 1 0 -0.449699 -1.231263 2.237496 17 1 0 -1.797653 -2.511010 0.570447 18 1 0 -2.315282 -1.129374 -1.456552 19 1 0 -2.314945 1.127909 -1.456958 20 1 0 -1.799234 2.510709 0.569988 21 1 0 -0.450658 1.232115 2.237419 22 1 0 -3.698323 1.126597 -0.302498 23 1 0 -3.697998 -1.127780 -0.301300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409513 0.000000 3 C 2.273015 1.409514 0.000000 4 C 2.303897 2.356228 1.497012 0.000000 5 C 1.497013 2.356228 2.303896 1.349262 0.000000 6 H 3.379235 3.383016 2.268106 1.090244 2.216626 7 H 2.268107 3.383016 3.379234 2.216625 1.090244 8 O 3.404200 2.241842 1.217100 2.507212 3.505107 9 O 1.217100 2.241843 3.404201 3.505109 2.507213 10 C 3.242330 3.509172 3.715533 3.637233 3.357825 11 C 3.503915 4.190130 4.322643 3.767260 3.223121 12 C 4.233617 4.893823 4.624400 3.700887 3.411997 13 C 4.624110 4.893820 4.233804 3.411979 3.700514 14 C 4.322939 4.190662 3.504529 3.223473 3.767410 15 C 3.715872 3.509577 3.242651 3.358022 3.637436 16 H 3.292401 3.488326 4.054387 4.263104 3.853691 17 H 3.756632 4.681418 5.052485 4.470234 3.634116 18 H 4.039948 4.903730 4.631957 3.449385 2.975023 19 H 4.631017 4.903137 4.039616 2.974401 3.448319 20 H 5.053072 4.682342 3.757655 3.634706 4.470585 21 H 4.055126 3.489155 3.292965 3.854039 4.263565 22 H 5.736504 5.972099 5.271203 4.488098 4.814905 23 H 5.270986 5.971968 5.736711 4.815348 4.488249 6 7 8 9 10 6 H 0.000000 7 H 2.760616 0.000000 8 O 2.926653 4.565164 0.000000 9 O 4.565166 2.926654 4.446627 0.000000 10 C 4.246391 3.746045 4.433748 3.635555 0.000000 11 C 4.248160 3.203787 5.224232 3.841523 1.342640 12 C 3.797858 3.196778 5.481283 4.824191 2.487895 13 C 3.196908 3.797231 4.824592 5.480894 2.897301 14 C 3.204090 4.248093 3.842261 5.224471 2.426082 15 C 3.746152 4.246500 3.635843 4.434108 1.448606 16 H 5.031243 4.302807 4.724696 3.372147 1.101020 17 H 5.037103 3.392359 6.045032 3.769761 2.133959 18 H 3.503933 2.458099 5.615093 4.635315 3.216104 19 H 2.457771 3.502617 4.635324 5.614063 3.689274 20 H 3.392824 5.037164 3.771032 6.045559 3.439225 21 H 4.302946 5.031597 3.372604 4.725519 2.186483 22 H 4.146147 4.838483 5.741759 6.556503 3.677984 23 H 4.839258 4.146306 6.556761 5.741282 3.203012 11 12 13 14 15 11 C 0.000000 12 C 1.482281 0.000000 13 C 2.546980 1.521957 0.000000 14 C 2.818703 2.546979 1.482282 0.000000 15 C 2.426082 2.897297 2.487897 1.342639 0.000000 16 H 2.139253 3.496588 3.996912 3.394103 2.186484 17 H 1.101579 2.192314 3.528326 3.920231 3.439226 18 H 2.122430 1.125773 2.168601 3.296746 3.689716 19 H 3.296359 2.168614 1.125777 2.122401 3.215835 20 H 3.920231 3.528324 2.192312 1.101578 2.133958 21 H 3.394103 3.996907 3.496589 2.139253 1.101019 22 H 3.293572 2.167434 1.125489 2.119428 3.203291 23 H 2.119397 1.125493 2.167446 3.293181 3.677527 16 17 18 19 20 16 H 0.000000 17 H 2.496755 0.000000 18 H 4.139658 2.507105 0.000000 19 H 4.763804 4.197582 2.257284 0.000000 20 H 4.313256 5.021719 4.198020 2.507310 0.000000 21 H 2.463378 4.313256 4.764333 4.139426 2.496755 22 H 4.750224 4.196041 2.886875 1.801809 2.506698 23 H 4.124032 2.506906 1.801808 2.887302 4.195598 21 22 23 21 H 0.000000 22 H 4.124274 0.000000 23 H 4.749675 2.254377 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): 1.1636115 0.7022258 0.5721785 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 452.1694692565 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) = -0.882002871936E-01 A.U. after 11 cycles Convg = 0.5781D-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=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=2.58D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.23D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=9.86D-09 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 0.000816840 0.000001937 -0.000489245 2 8 0.000461535 0.000000133 -0.000092186 3 6 0.000816791 -0.000001724 -0.000489159 4 6 0.001629301 0.000004713 -0.001196997 5 6 0.001629408 -0.000004464 -0.001197117 6 1 0.000182148 -0.000004984 -0.000131717 7 1 0.000182179 0.000005010 -0.000131741 8 8 0.000644027 -0.000016417 -0.000272093 9 8 0.000643948 0.000016699 -0.000272115 10 6 -0.001321801 0.000001374 0.000857801 11 6 -0.001173235 -0.000000568 0.000736860 12 6 -0.000693178 -0.000003857 0.000351532 13 6 -0.000692086 0.000003776 0.000350837 14 6 -0.001173186 0.000000243 0.000736791 15 6 -0.001321990 -0.000001758 0.000857938 16 1 -0.000131381 0.000001006 0.000086690 17 1 -0.000110600 0.000000993 0.000071613 18 1 -0.000015899 0.000002900 0.000049988 19 1 -0.000015625 -0.000003016 0.000050031 20 1 -0.000110617 -0.000001030 0.000071620 21 1 -0.000131441 -0.000001052 0.000086725 22 1 -0.000057474 -0.000000315 -0.000018156 23 1 -0.000057662 0.000000402 -0.000017900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629408 RMS 0.000556879 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 8.54151 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579390 -1.136347 -0.362823 2 8 0 2.143277 0.000199 0.251154 3 6 0 1.579291 1.136644 -0.362923 4 6 0 0.637768 0.674665 -1.431220 5 6 0 0.637821 -0.674543 -1.431156 6 1 0 0.078222 1.380259 -2.045782 7 1 0 0.078320 -1.380239 -2.045642 8 8 0 1.930075 2.223455 0.057883 9 8 0 1.930280 -2.223092 0.058068 10 6 0 -1.077256 -0.724136 1.486400 11 6 0 -1.801286 -1.409505 0.587178 12 6 0 -2.649089 -0.761482 -0.441599 13 6 0 -2.649244 0.760464 -0.442007 14 6 0 -1.802125 1.409208 0.586881 15 6 0 -1.077754 0.724459 1.486301 16 1 0 -0.462664 -1.231219 2.246233 17 1 0 -1.808271 -2.511004 0.577342 18 1 0 -2.316518 -1.129262 -1.452319 19 1 0 -2.316152 1.127786 -1.452726 20 1 0 -1.809853 2.510699 0.576884 21 1 0 -0.463629 1.232066 2.246161 22 1 0 -3.704488 1.126690 -0.304135 23 1 0 -3.704177 -1.127863 -0.302910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409494 0.000000 3 C 2.272991 1.409495 0.000000 4 C 2.303886 2.356235 1.497047 0.000000 5 C 1.497048 2.356235 2.303885 1.349208 0.000000 6 H 3.379226 3.383036 2.268165 1.090248 2.216558 7 H 2.268166 3.383036 3.379225 2.216557 1.090248 8 O 3.404151 2.241801 1.217080 2.507237 3.505075 9 O 1.217081 2.241802 3.404152 3.505076 2.507238 10 C 3.263022 3.524531 3.733596 3.662029 3.384683 11 C 3.522228 4.202351 4.337496 3.790341 3.250090 12 C 4.245795 4.901718 4.635545 3.720927 3.433739 13 C 4.635246 4.901706 4.245971 3.433708 3.720545 14 C 4.337792 4.202882 3.522840 3.250441 3.790492 15 C 3.733936 3.524937 3.263345 3.384882 3.662235 16 H 3.314538 3.505376 4.072352 4.285675 3.878679 17 H 3.774896 4.693321 5.066064 4.490647 3.659237 18 H 4.045387 4.905841 4.636642 3.461561 2.989203 19 H 4.635670 4.905218 4.045025 2.988549 3.460464 20 H 5.066653 4.694246 3.775919 3.659830 4.491002 21 H 4.073096 3.506210 3.315109 3.879034 4.286142 22 H 5.748405 5.981111 5.284116 4.508863 4.834281 23 H 5.283914 5.980989 5.748621 4.834737 4.509034 6 7 8 9 10 6 H 0.000000 7 H 2.760498 0.000000 8 O 2.926729 4.565131 0.000000 9 O 4.565133 2.926731 4.446547 0.000000 10 C 4.270822 3.773745 4.446683 3.651338 0.000000 11 C 4.271746 3.235046 5.234655 3.855705 1.342592 12 C 3.820823 3.224063 5.488905 4.832866 2.487818 13 C 3.224177 3.820191 4.833259 5.488507 2.897229 14 C 3.235346 4.271683 3.856444 5.234892 2.426051 15 C 3.773854 4.270935 3.651631 4.447041 1.448595 16 H 5.053096 4.328403 4.738021 3.390879 1.101001 17 H 5.057822 3.423142 6.054764 3.785406 2.133932 18 H 3.519187 2.479974 5.617381 4.638213 3.214960 19 H 2.479614 3.517846 4.638197 5.616321 3.688217 20 H 3.423609 5.057889 3.786678 6.055290 3.439197 21 H 4.328549 5.053457 3.391346 4.738847 2.186436 22 H 4.172114 4.860781 5.751718 6.565276 3.678848 23 H 4.861567 4.172301 6.565539 5.751255 3.203958 11 12 13 14 15 11 C 0.000000 12 C 1.482257 0.000000 13 C 2.546963 1.521946 0.000000 14 C 2.818713 2.546962 1.482258 0.000000 15 C 2.426051 2.897225 2.487820 1.342591 0.000000 16 H 2.139196 3.496506 3.996819 3.394033 2.186437 17 H 1.101564 2.192269 3.528287 3.920228 3.439197 18 H 2.122156 1.125798 2.168525 3.296478 3.688673 19 H 3.296080 2.168539 1.125802 2.122126 3.214682 20 H 3.920227 3.528285 2.192268 1.101564 2.133931 21 H 3.394032 3.996814 3.496507 2.139196 1.101000 22 H 3.293768 2.167478 1.125465 2.119601 3.204245 23 H 2.119569 1.125469 2.167490 3.293366 3.678379 16 17 18 19 20 16 H 0.000000 17 H 2.496739 0.000000 18 H 4.138413 2.507399 0.000000 19 H 4.762628 4.197608 2.257049 0.000000 20 H 4.313189 5.021703 4.198058 2.507609 0.000000 21 H 2.463285 4.313188 4.763173 4.138173 2.496739 22 H 4.751162 4.195886 2.886886 1.801872 2.506255 23 H 4.125073 2.506468 1.801872 2.887325 4.195431 21 22 23 21 H 0.000000 22 H 4.125322 0.000000 23 H 4.750598 2.254554 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): 1.1608421 0.6969491 0.5693445 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 451.6096770748 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) = -0.885526626626E-01 A.U. after 11 cycles Convg = 0.5771D-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=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.19D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-07 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=9.97D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 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 0.000780531 0.000002273 -0.000468922 2 8 0.000441389 0.000000124 -0.000097576 3 6 0.000780456 -0.000002071 -0.000468827 4 6 0.001547903 0.000004662 -0.001127838 5 6 0.001548034 -0.000004431 -0.001127971 6 1 0.000173285 -0.000004790 -0.000123649 7 1 0.000173320 0.000004815 -0.000123675 8 8 0.000629782 -0.000014298 -0.000280599 9 8 0.000629740 0.000014566 -0.000280632 10 6 -0.001290700 0.000000868 0.000842596 11 6 -0.001109664 0.000000742 0.000695978 12 6 -0.000650755 -0.000003699 0.000329546 13 6 -0.000649612 0.000003638 0.000328809 14 6 -0.001109626 -0.000001044 0.000695917 15 6 -0.001290909 -0.000001244 0.000842741 16 1 -0.000129552 0.000001025 0.000085559 17 1 -0.000102876 0.000000822 0.000066127 18 1 -0.000015435 0.000002521 0.000047154 19 1 -0.000015146 -0.000002646 0.000047196 20 1 -0.000102896 -0.000000856 0.000066136 21 1 -0.000129617 -0.000001071 0.000085595 22 1 -0.000053726 -0.000000475 -0.000016968 23 1 -0.000053923 0.000000570 -0.000016696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548034 RMS 0.000532651 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 8.80037 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586114 -1.136335 -0.366820 2 8 0 2.146210 0.000200 0.250596 3 6 0 1.586014 1.136634 -0.366919 4 6 0 0.650944 0.674641 -1.440905 5 6 0 0.650998 -0.674517 -1.440842 6 1 0 0.095211 1.380214 -2.058947 7 1 0 0.095312 -1.380192 -2.058810 8 8 0 1.934198 2.223423 0.056043 9 8 0 1.934403 -2.223058 0.056228 10 6 0 -1.088441 -0.724131 1.493700 11 6 0 -1.810736 -1.409507 0.593153 12 6 0 -2.654634 -0.761477 -0.438794 13 6 0 -2.654778 0.760458 -0.439208 14 6 0 -1.811575 1.409207 0.592856 15 6 0 -1.088942 0.724451 1.493603 16 1 0 -0.475993 -1.231179 2.255258 17 1 0 -1.818619 -2.510992 0.584013 18 1 0 -2.317779 -1.129171 -1.448147 19 1 0 -2.317380 1.127684 -1.448555 20 1 0 -1.820204 2.510684 0.583556 21 1 0 -0.476964 1.232022 2.255190 22 1 0 -3.710540 1.126767 -0.305744 23 1 0 -3.710245 -1.127928 -0.304491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409476 0.000000 3 C 2.272969 1.409477 0.000000 4 C 2.303875 2.356240 1.497077 0.000000 5 C 1.497078 2.356240 2.303874 1.349159 0.000000 6 H 3.379217 3.383050 2.268212 1.090251 2.216501 7 H 2.268213 3.383049 3.379216 2.216500 1.090251 8 O 3.404108 2.241767 1.217061 2.507254 3.505043 9 O 1.217062 2.241767 3.404109 3.505044 2.507254 10 C 3.284006 3.540188 3.751941 3.686995 3.411693 11 C 3.540447 4.214504 4.352297 3.813257 3.276809 12 C 4.257892 4.909533 4.646621 3.740789 3.455266 13 C 4.646314 4.909512 4.258057 3.455222 3.740398 14 C 4.352592 4.215033 3.541056 3.277159 3.813411 15 C 3.752282 3.540595 3.284331 3.411894 3.687204 16 H 3.337150 3.522913 4.090749 4.308568 3.903990 17 H 3.792885 4.705011 5.079466 4.510797 3.683977 18 H 4.050890 4.907995 4.641394 3.473774 3.003398 19 H 4.640388 4.907338 4.050494 3.002707 3.472644 20 H 5.080056 4.705936 3.793908 3.684571 4.511157 21 H 4.091497 3.523752 3.337729 3.904352 4.309042 22 H 5.760201 5.990008 5.296917 4.529409 4.853461 23 H 5.296733 5.989896 5.760425 4.853932 4.529604 6 7 8 9 10 6 H 0.000000 7 H 2.760406 0.000000 8 O 2.926783 4.565101 0.000000 9 O 4.565103 2.926784 4.446481 0.000000 10 C 4.295416 3.801581 4.459964 3.667519 0.000000 11 C 4.295208 3.266004 5.245112 3.869912 1.342548 12 C 3.843616 3.251071 5.496533 4.841542 2.487748 13 C 3.251167 3.842979 4.841925 5.496126 2.897162 14 C 3.266302 4.295148 3.870650 5.245347 2.426020 15 C 3.801691 4.295535 3.667816 4.460322 1.448582 16 H 5.075235 4.354283 4.751825 3.410215 1.100982 17 H 5.078333 3.453455 6.064410 3.800874 2.133908 18 H 3.534489 2.501786 5.619768 4.641205 3.214000 19 H 2.501389 3.533120 4.641161 5.618674 3.687326 20 H 3.453925 5.078407 3.802148 6.064937 3.439167 21 H 4.354437 5.075604 3.410693 4.752653 2.186391 22 H 4.197820 4.882888 5.761651 6.574020 3.679569 23 H 4.883685 4.198039 6.574289 5.761204 3.204746 11 12 13 14 15 11 C 0.000000 12 C 1.482235 0.000000 13 C 2.546944 1.521935 0.000000 14 C 2.818714 2.546943 1.482236 0.000000 15 C 2.426020 2.897159 2.487749 1.342548 0.000000 16 H 2.139143 3.496429 3.996732 3.393965 2.186392 17 H 1.101551 2.192226 3.528247 3.920215 3.439167 18 H 2.121930 1.125817 2.168461 3.296256 3.687797 19 H 3.295845 2.168475 1.125821 2.121899 3.213713 20 H 3.920214 3.528245 2.192225 1.101550 2.133907 21 H 3.393964 3.996728 3.496430 2.139143 1.100981 22 H 3.293927 2.167511 1.125446 2.119747 3.205041 23 H 2.119713 1.125450 2.167524 3.293514 3.679086 16 17 18 19 20 16 H 0.000000 17 H 2.496724 0.000000 18 H 4.137365 2.507640 0.000000 19 H 4.761635 4.197624 2.256855 0.000000 20 H 4.313123 5.021676 4.198088 2.507857 0.000000 21 H 2.463201 4.313122 4.762199 4.137117 2.496723 22 H 4.751940 4.195750 2.886888 1.801919 2.505884 23 H 4.125938 2.506103 1.801918 2.887341 4.195280 21 22 23 21 H 0.000000 22 H 4.126194 0.000000 23 H 4.751361 2.254695 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): 1.1581038 0.6917149 0.5665087 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 451.0531831163 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) = -0.888893503604E-01 A.U. after 11 cycles Convg = 0.5498D-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=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.17D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.99D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=7.57D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.00D-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 0.000745564 0.000002560 -0.000448724 2 8 0.000422956 0.000000119 -0.000102283 3 6 0.000745468 -0.000002368 -0.000448623 4 6 0.001469055 0.000004571 -0.001061197 5 6 0.001469198 -0.000004359 -0.001061335 6 1 0.000164595 -0.000004598 -0.000115882 7 1 0.000164632 0.000004622 -0.000115908 8 8 0.000615442 -0.000012421 -0.000286317 9 8 0.000615437 0.000012674 -0.000286365 10 6 -0.001256544 0.000000335 0.000823292 11 6 -0.001050348 0.000001839 0.000657541 12 6 -0.000611521 -0.000003572 0.000308979 13 6 -0.000610321 0.000003529 0.000308199 14 6 -0.001050318 -0.000002120 0.000657485 15 6 -0.001256780 -0.000000701 0.000823453 16 1 -0.000127188 0.000001048 0.000083872 17 1 -0.000095915 0.000000698 0.000061200 18 1 -0.000014920 0.000002199 0.000044534 19 1 -0.000014614 -0.000002333 0.000044580 20 1 -0.000095937 -0.000000728 0.000061212 21 1 -0.000127258 -0.000001095 0.000083909 22 1 -0.000050238 -0.000000611 -0.000015955 23 1 -0.000050444 0.000000713 -0.000015665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469198 RMS 0.000509054 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 9.05924 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592842 -1.136324 -0.370823 2 8 0 2.149159 0.000201 0.249980 3 6 0 1.592742 1.136624 -0.370921 4 6 0 0.664034 0.674620 -1.450446 5 6 0 0.664090 -0.674494 -1.450384 6 1 0 0.112095 1.380181 -2.071896 7 1 0 0.112200 -1.380157 -2.071762 8 8 0 1.938417 2.223397 0.054083 9 8 0 1.938621 -2.223031 0.054267 10 6 0 -1.099828 -0.724126 1.501159 11 6 0 -1.820112 -1.409505 0.599063 12 6 0 -2.660097 -0.761472 -0.436041 13 6 0 -2.660229 0.760452 -0.436462 14 6 0 -1.820950 1.409202 0.598766 15 6 0 -1.100331 0.724442 1.501063 16 1 0 -0.489649 -1.231143 2.264529 17 1 0 -1.828739 -2.510975 0.590486 18 1 0 -2.319063 -1.129099 -1.444028 19 1 0 -2.318626 1.127598 -1.444438 20 1 0 -1.830326 2.510665 0.590031 21 1 0 -0.490628 1.231982 2.264465 22 1 0 -3.716492 1.126828 -0.307336 23 1 0 -3.716213 -1.127975 -0.306051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409458 0.000000 3 C 2.272948 1.409459 0.000000 4 C 2.303864 2.356244 1.497104 0.000000 5 C 1.497105 2.356243 2.303863 1.349114 0.000000 6 H 3.379210 3.383058 2.268248 1.090253 2.216453 7 H 2.268249 3.383057 3.379209 2.216453 1.090253 8 O 3.404070 2.241738 1.217043 2.507263 3.505012 9 O 1.217044 2.241738 3.404071 3.505013 2.507264 10 C 3.305253 3.556124 3.770544 3.712098 3.438819 11 C 3.558590 4.226611 4.367060 3.836020 3.303291 12 C 4.269925 4.917287 4.657643 3.760482 3.476589 13 C 4.657326 4.917255 4.270077 3.476529 3.760081 14 C 4.367355 4.227139 3.559197 3.303639 3.836175 15 C 3.770887 3.556532 3.305580 3.439022 3.712310 16 H 3.360184 3.540893 4.109534 4.331738 3.929574 17 H 3.810642 4.716526 5.092721 4.530710 3.708370 18 H 4.056454 4.910192 4.646211 3.486016 3.017599 19 H 4.645167 4.909499 4.056022 3.016867 3.484848 20 H 5.093314 4.717453 3.811667 3.708967 4.531075 21 H 4.110288 3.541739 3.360771 3.929945 4.332221 22 H 5.771908 5.998813 5.309623 4.549747 4.872455 23 H 5.309457 5.998712 5.772142 4.872941 4.549967 6 7 8 9 10 6 H 0.000000 7 H 2.760338 0.000000 8 O 2.926816 4.565072 0.000000 9 O 4.565074 2.926816 4.446428 0.000000 10 C 4.320137 3.829511 4.473572 3.684072 0.000000 11 C 4.318541 3.296665 5.255618 3.884160 1.342509 12 C 3.866232 3.277802 5.504179 4.850234 2.487685 13 C 3.277879 3.865589 4.850607 5.503764 2.897101 14 C 3.296960 4.318486 3.884898 5.255852 2.425988 15 C 3.829622 4.320260 3.684373 4.473929 1.448568 16 H 5.097616 4.380393 4.766070 3.430101 1.100963 17 H 5.098648 3.483326 6.073999 3.816208 2.133886 18 H 3.549822 2.523513 5.622250 4.644292 3.213201 19 H 2.523075 3.548421 4.644217 5.621120 3.686582 20 H 3.483798 5.098729 3.817484 6.074527 3.439135 21 H 4.380556 5.097994 3.430591 4.766901 2.186349 22 H 4.223262 4.904799 5.771575 6.582751 3.680165 23 H 4.905609 4.223515 6.583026 5.771147 3.205397 11 12 13 14 15 11 C 0.000000 12 C 1.482215 0.000000 13 C 2.546925 1.521924 0.000000 14 C 2.818708 2.546924 1.482216 0.000000 15 C 2.425988 2.897099 2.487686 1.342508 0.000000 16 H 2.139093 3.496357 3.996651 3.393899 2.186350 17 H 1.101537 2.192185 3.528206 3.920194 3.439135 18 H 2.121745 1.125830 2.168407 3.296074 3.687070 19 H 3.295650 2.168422 1.125835 2.121713 3.212904 20 H 3.920194 3.528204 2.192184 1.101537 2.133885 21 H 3.393899 3.996647 3.496358 2.139093 1.100962 22 H 3.294055 2.167536 1.125431 2.119867 3.205701 23 H 2.119833 1.125435 2.167549 3.293628 3.679667 16 17 18 19 20 16 H 0.000000 17 H 2.496708 0.000000 18 H 4.136492 2.507837 0.000000 19 H 4.760804 4.197633 2.256698 0.000000 20 H 4.313060 5.021641 4.198112 2.508061 0.000000 21 H 2.463126 4.313059 4.761387 4.136234 2.496708 22 H 4.752582 4.195630 2.886881 1.801951 2.505573 23 H 4.126650 2.505799 1.801950 2.887349 4.195144 21 22 23 21 H 0.000000 22 H 4.126914 0.000000 23 H 4.751984 2.254803 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): 1.1554023 0.6865221 0.5636697 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 450.5000323430 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) = -0.892107496963E-01 A.U. after 11 cycles Convg = 0.5515D-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=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-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 0.000711859 0.000002803 -0.000428651 2 8 0.000406092 0.000000117 -0.000106348 3 6 0.000711750 -0.000002622 -0.000428549 4 6 0.001392665 0.000004450 -0.000996998 5 6 0.001392816 -0.000004257 -0.000997137 6 1 0.000156090 -0.000004409 -0.000108414 7 1 0.000156129 0.000004432 -0.000108439 8 8 0.000600911 -0.000010764 -0.000289480 9 8 0.000600946 0.000011002 -0.000289547 10 6 -0.001219720 -0.000000198 0.000800441 11 6 -0.000994760 0.000002759 0.000621194 12 6 -0.000575306 -0.000003465 0.000289782 13 6 -0.000574038 0.000003439 0.000288950 14 6 -0.000994749 -0.000003024 0.000621154 15 6 -0.001219972 -0.000000155 0.000800610 16 1 -0.000124349 0.000001073 0.000081711 17 1 -0.000089613 0.000000609 0.000056752 18 1 -0.000014400 0.000001926 0.000042105 19 1 -0.000014077 -0.000002069 0.000042153 20 1 -0.000089638 -0.000000638 0.000056765 21 1 -0.000124427 -0.000001120 0.000081751 22 1 -0.000046994 -0.000000723 -0.000015056 23 1 -0.000047213 0.000000833 -0.000014749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392816 RMS 0.000486027 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 9.31811 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599578 -1.136313 -0.374829 2 8 0 2.152133 0.000202 0.249305 3 6 0 1.599476 1.136615 -0.374926 4 6 0 0.677039 0.674601 -1.459841 5 6 0 0.677096 -0.674473 -1.459781 6 1 0 0.128868 1.380157 -2.084623 7 1 0 0.128977 -1.380132 -2.084493 8 8 0 1.942733 2.223377 0.052012 9 8 0 1.942938 -2.223009 0.052196 10 6 0 -1.111399 -0.724120 1.508750 11 6 0 -1.829429 -1.409500 0.604914 12 6 0 -2.665491 -0.761467 -0.433335 13 6 0 -2.665611 0.760447 -0.433764 14 6 0 -1.830268 1.409195 0.604617 15 6 0 -1.111904 0.724433 1.508656 16 1 0 -0.503599 -1.231112 2.274006 17 1 0 -1.838663 -2.510956 0.596784 18 1 0 -2.320368 -1.129045 -1.439957 19 1 0 -2.319891 1.127529 -1.440368 20 1 0 -1.840253 2.510643 0.596331 21 1 0 -0.504587 1.231946 2.273949 22 1 0 -3.722358 1.126875 -0.308917 23 1 0 -3.722098 -1.128007 -0.307595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409441 0.000000 3 C 2.272928 1.409442 0.000000 4 C 2.303853 2.356246 1.497127 0.000000 5 C 1.497127 2.356245 2.303852 1.349074 0.000000 6 H 3.379203 3.383061 2.268274 1.090254 2.216414 7 H 2.268275 3.383060 3.379202 2.216413 1.090254 8 O 3.404037 2.241714 1.217026 2.507267 3.504981 9 O 1.217027 2.241714 3.404038 3.504982 2.507268 10 C 3.326736 3.572322 3.789382 3.737307 3.466029 11 C 3.576677 4.238697 4.381801 3.858636 3.329549 12 C 4.281910 4.925001 4.668627 3.780015 3.497721 13 C 4.668299 4.924958 4.282048 3.497644 3.779603 14 C 4.382096 4.239224 3.577282 3.329895 3.858793 15 C 3.789727 3.572732 3.327065 3.466234 3.737523 16 H 3.383588 3.559278 4.128668 4.355142 3.955383 17 H 3.828208 4.727907 5.105859 4.550411 3.732449 18 H 4.062084 4.912439 4.651095 3.498282 3.031801 19 H 4.650010 4.911705 4.061611 3.031024 3.497073 20 H 5.106455 4.728836 3.829234 3.733049 4.550781 21 H 4.129429 3.560131 3.384185 3.955763 4.355634 22 H 5.783543 6.007549 5.322253 4.569887 4.891272 23 H 5.322107 6.007460 5.783788 4.891776 4.570135 6 7 8 9 10 6 H 0.000000 7 H 2.760289 0.000000 8 O 2.926830 4.565046 0.000000 9 O 4.565047 2.926831 4.446386 0.000000 10 C 4.344949 3.857497 4.487488 3.700972 0.000000 11 C 4.341742 3.327030 5.266185 3.898468 1.342473 12 C 3.888670 3.304258 5.511859 4.858957 2.487628 13 C 3.304314 3.888021 4.859319 5.511433 2.897046 14 C 3.327322 4.341693 3.899205 5.266418 2.425956 15 C 3.857609 4.345078 3.701278 4.487845 1.448553 16 H 5.120195 4.406686 4.780721 3.450485 1.100944 17 H 5.118778 3.512779 6.083555 3.831449 2.133865 18 H 3.565171 2.545144 5.624831 4.647478 3.212545 19 H 2.544662 3.563735 4.647369 5.623660 3.685967 20 H 3.513254 5.118868 3.832726 6.084084 3.439103 21 H 4.406856 5.120583 3.450987 4.781556 2.186308 22 H 4.248438 4.926513 5.781509 6.591487 3.680653 23 H 4.927338 4.248730 6.591768 5.781099 3.205930 11 12 13 14 15 11 C 0.000000 12 C 1.482196 0.000000 13 C 2.546904 1.521914 0.000000 14 C 2.818696 2.546903 1.482197 0.000000 15 C 2.425956 2.897043 2.487629 1.342473 0.000000 16 H 2.139046 3.496289 3.996576 3.393837 2.186310 17 H 1.101525 2.192145 3.528165 3.920168 3.439103 18 H 2.121597 1.125838 2.168362 3.295928 3.686473 19 H 3.295488 2.168377 1.125843 2.121563 3.212236 20 H 3.920168 3.528163 2.192145 1.101524 2.133864 21 H 3.393836 3.996572 3.496290 2.139046 1.100944 22 H 3.294156 2.167552 1.125420 2.119966 3.206244 23 H 2.119930 1.125424 2.167566 3.293714 3.680138 16 17 18 19 20 16 H 0.000000 17 H 2.496692 0.000000 18 H 4.135770 2.507994 0.000000 19 H 4.760113 4.197635 2.256573 0.000000 20 H 4.313000 5.021599 4.198131 2.508227 0.000000 21 H 2.463058 4.312999 4.760718 4.135502 2.496692 22 H 4.753105 4.195523 2.886867 1.801970 2.505316 23 H 4.127230 2.505549 1.801969 2.887352 4.195021 21 22 23 21 H 0.000000 22 H 4.127504 0.000000 23 H 4.752486 2.254883 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): 1.1527427 0.6813690 0.5608255 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 449.9502282516 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) = -0.895172276497E-01 A.U. after 11 cycles Convg = 0.5765D-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=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.89D-04 Max=7.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.36D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.06D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=8.43D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.66D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-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 0.000679320 0.000003000 -0.000408749 2 8 0.000390669 0.000000111 -0.000109785 3 6 0.000679200 -0.000002831 -0.000408640 4 6 0.001318684 0.000004312 -0.000935195 5 6 0.001318843 -0.000004135 -0.000935333 6 1 0.000147788 -0.000004227 -0.000101246 7 1 0.000147830 0.000004248 -0.000101271 8 8 0.000586130 -0.000009315 -0.000290306 9 8 0.000586209 0.000009543 -0.000290391 10 6 -0.001180595 -0.000000724 0.000774565 11 6 -0.000942463 0.000003534 0.000586660 12 6 -0.000541935 -0.000003377 0.000271905 13 6 -0.000540594 0.000003367 0.000271020 14 6 -0.000942468 -0.000003780 0.000586632 15 6 -0.001180879 0.000000381 0.000774753 16 1 -0.000121099 0.000001097 0.000079150 17 1 -0.000083872 0.000000548 0.000052708 18 1 -0.000013911 0.000001696 0.000039843 19 1 -0.000013568 -0.000001851 0.000039894 20 1 -0.000083905 -0.000000575 0.000052728 21 1 -0.000121184 -0.000001143 0.000079193 22 1 -0.000043984 -0.000000813 -0.000014231 23 1 -0.000044217 0.000000932 -0.000013903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318843 RMS 0.000463532 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 9.57698 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606326 -1.136303 -0.378835 2 8 0 2.155140 0.000203 0.248571 3 6 0 1.606223 1.136606 -0.378931 4 6 0 0.689958 0.674583 -1.469088 5 6 0 0.690017 -0.674454 -1.469029 6 1 0 0.145522 1.380143 -2.097125 7 1 0 0.145635 -1.380115 -2.096999 8 8 0 1.947150 2.223362 0.049838 9 8 0 1.947355 -2.222993 0.050021 10 6 0 -1.123137 -0.724114 1.516451 11 6 0 -1.838703 -1.409493 0.610709 12 6 0 -2.670832 -0.761462 -0.430670 13 6 0 -2.670938 0.760441 -0.431109 14 6 0 -1.839541 1.409186 0.610412 15 6 0 -1.123645 0.724423 1.516359 16 1 0 -0.517812 -1.231083 2.283654 17 1 0 -1.848425 -2.510935 0.602928 18 1 0 -2.321699 -1.129005 -1.435926 19 1 0 -2.321176 1.127472 -1.436339 20 1 0 -1.850019 2.510619 0.602478 21 1 0 -0.518809 1.231913 2.283603 22 1 0 -3.728153 1.126911 -0.310490 23 1 0 -3.727913 -1.128026 -0.309127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409425 0.000000 3 C 2.272909 1.409426 0.000000 4 C 2.303843 2.356247 1.497147 0.000000 5 C 1.497147 2.356246 2.303842 1.349038 0.000000 6 H 3.379196 3.383059 2.268292 1.090255 2.216382 7 H 2.268293 3.383059 3.379195 2.216382 1.090255 8 O 3.404008 2.241694 1.217010 2.507266 3.504951 9 O 1.217010 2.241694 3.404009 3.504952 2.507266 10 C 3.348429 3.588767 3.808433 3.762594 3.493291 11 C 3.594726 4.250784 4.396535 3.881116 3.355595 12 C 4.293865 4.932697 4.679588 3.799401 3.518674 13 C 4.679248 4.932641 4.293987 3.518578 3.798976 14 C 4.396831 4.251310 3.595329 3.355939 3.881275 15 C 3.808780 3.589180 3.348761 3.493499 3.762815 16 H 3.407315 3.578030 4.148113 4.378738 3.981372 17 H 3.845618 4.739189 5.118906 4.569920 3.756243 18 H 4.067786 4.914746 4.656051 3.510572 3.046005 19 H 4.654919 4.913966 4.067267 3.045179 3.509315 20 H 5.119506 4.740120 3.846646 3.756847 4.570298 21 H 4.148882 3.578892 3.407922 3.981762 4.379241 22 H 5.795125 6.016240 5.334824 4.589843 4.909924 23 H 5.334701 6.016164 5.795381 4.910448 4.590121 6 7 8 9 10 6 H 0.000000 7 H 2.760258 0.000000 8 O 2.926830 4.565021 0.000000 9 O 4.565022 2.926830 4.446355 0.000000 10 C 4.369820 3.885503 4.501692 3.718195 0.000000 11 C 4.364812 3.357103 5.276826 3.912849 1.342441 12 C 3.910933 3.330446 5.519585 4.867729 2.487576 13 C 3.330478 3.910275 4.868077 5.519148 2.896995 14 C 3.357391 4.364768 3.913585 5.277058 2.425924 15 C 3.885617 4.369955 3.718506 4.502050 1.448538 16 H 5.142931 4.433113 4.795744 3.471318 1.100926 17 H 5.138735 3.541840 6.093100 3.846630 2.133845 18 H 3.580529 2.566673 5.627516 4.650771 3.212012 19 H 2.566141 3.579053 4.650624 5.626299 3.685463 20 H 3.542318 5.138835 3.847911 6.093632 3.439070 21 H 4.433293 5.143331 3.471834 4.796586 2.186270 22 H 4.273353 4.948032 5.791468 6.600243 3.681048 23 H 4.948873 4.273688 6.600530 5.791080 3.206359 11 12 13 14 15 11 C 0.000000 12 C 1.482179 0.000000 13 C 2.546884 1.521904 0.000000 14 C 2.818679 2.546883 1.482179 0.000000 15 C 2.425924 2.896992 2.487577 1.342440 0.000000 16 H 2.139002 3.496226 3.996506 3.393778 2.186272 17 H 1.101512 2.192107 3.528125 3.920138 3.439071 18 H 2.121480 1.125843 2.168325 3.295814 3.685990 19 H 3.295357 2.168341 1.125848 2.121445 3.211691 20 H 3.920138 3.528122 2.192106 1.101512 2.133845 21 H 3.393777 3.996502 3.496227 2.139001 1.100925 22 H 3.294233 2.167562 1.125412 2.120046 3.206685 23 H 2.120009 1.125416 2.167576 3.293774 3.680513 16 17 18 19 20 16 H 0.000000 17 H 2.496676 0.000000 18 H 4.135180 2.508116 0.000000 19 H 4.759544 4.197632 2.256477 0.000000 20 H 4.312942 5.021555 4.198147 2.508358 0.000000 21 H 2.462997 4.312941 4.760173 4.134901 2.496676 22 H 4.753526 4.195430 2.886845 1.801977 2.505104 23 H 4.127697 2.505346 1.801975 2.887349 4.194907 21 22 23 21 H 0.000000 22 H 4.127981 0.000000 23 H 4.752884 2.254937 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): 1.1501299 0.6762543 0.5579747 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 449.4037408061 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) = -0.898091333229E-01 A.U. after 11 cycles Convg = 0.5445D-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=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=9.99D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.41D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.70D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 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 0.000647907 0.000003163 -0.000389050 2 8 0.000376536 0.000000103 -0.000112604 3 6 0.000647767 -0.000002999 -0.000388941 4 6 0.001247100 0.000004156 -0.000875775 5 6 0.001247270 -0.000003994 -0.000875914 6 1 0.000139704 -0.000004049 -0.000094380 7 1 0.000139747 0.000004070 -0.000094405 8 8 0.000571044 -0.000008054 -0.000289014 9 8 0.000571165 0.000008269 -0.000289120 10 6 -0.001139541 -0.000001215 0.000746175 11 6 -0.000893084 0.000004183 0.000553714 12 6 -0.000511243 -0.000003301 0.000255293 13 6 -0.000509822 0.000003307 0.000254350 14 6 -0.000893112 -0.000004413 0.000553703 15 6 -0.001139857 0.000000885 0.000746388 16 1 -0.000117486 0.000001118 0.000076258 17 1 -0.000078618 0.000000507 0.000049011 18 1 -0.000013480 0.000001499 0.000037726 19 1 -0.000013114 -0.000001666 0.000037783 20 1 -0.000078656 -0.000000532 0.000049035 21 1 -0.000117580 -0.000001165 0.000076303 22 1 -0.000041199 -0.000000884 -0.000013444 23 1 -0.000041448 0.000001013 -0.000013091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247270 RMS 0.000441554 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 9.83585 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613091 -1.136293 -0.382840 2 8 0 2.158189 0.000204 0.247777 3 6 0 1.612986 1.136598 -0.382935 4 6 0 0.702793 0.674568 -1.478186 5 6 0 0.702854 -0.674437 -1.478129 6 1 0 0.162052 1.380135 -2.109399 7 1 0 0.162170 -1.380107 -2.109276 8 8 0 1.951669 2.223352 0.047568 9 8 0 1.951876 -2.222981 0.047751 10 6 0 -1.135027 -0.724108 1.524238 11 6 0 -1.847944 -1.409485 0.616453 12 6 0 -2.676134 -0.761458 -0.428042 13 6 0 -2.676224 0.760436 -0.428491 14 6 0 -1.848783 1.409175 0.616156 15 6 0 -1.135539 0.724414 1.524149 16 1 0 -0.532256 -1.231059 2.293437 17 1 0 -1.858052 -2.510913 0.608935 18 1 0 -2.323066 -1.128979 -1.431931 19 1 0 -2.322492 1.127427 -1.432346 20 1 0 -1.859652 2.510595 0.608488 21 1 0 -0.533265 1.231884 2.293393 22 1 0 -3.733891 1.126936 -0.312053 23 1 0 -3.733674 -1.128032 -0.310644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409409 0.000000 3 C 2.272890 1.409410 0.000000 4 C 2.303832 2.356246 1.497164 0.000000 5 C 1.497164 2.356246 2.303831 1.349005 0.000000 6 H 3.379191 3.383054 2.268303 1.090255 2.216356 7 H 2.268303 3.383053 3.379190 2.216356 1.090255 8 O 3.403983 2.241679 1.216994 2.507260 3.504921 9 O 1.216994 2.241679 3.403984 3.504922 2.507260 10 C 3.370310 3.605448 3.827677 3.787932 3.520580 11 C 3.612753 4.262892 4.411275 3.903466 3.381440 12 C 4.305809 4.940399 4.690544 3.818654 3.539465 13 C 4.690190 4.940328 4.305914 3.539349 3.818215 14 C 4.411572 4.263418 3.613354 3.381783 3.903629 15 C 3.828028 3.605863 3.370646 3.520790 3.788158 16 H 3.431319 3.597113 4.167832 4.402488 4.007497 17 H 3.862905 4.750404 5.131885 4.589258 3.779778 18 H 4.073571 4.917125 4.661088 3.522889 3.060218 19 H 4.659903 4.916294 4.073001 3.059335 3.521580 20 H 5.132490 4.751339 3.863936 3.780387 4.589644 21 H 4.168612 3.597987 3.431939 4.007899 4.403002 22 H 5.806672 6.024911 5.347356 4.609628 4.928426 23 H 5.347259 6.024849 5.806940 4.928972 4.609940 6 7 8 9 10 6 H 0.000000 7 H 2.760242 0.000000 8 O 2.926816 4.564997 0.000000 9 O 4.564998 2.926815 4.446333 0.000000 10 C 4.394721 3.913499 4.516167 3.735720 0.000000 11 C 4.387748 3.386889 5.287551 3.927319 1.342411 12 C 3.933025 3.356374 5.527373 4.876567 2.487530 13 C 3.356381 3.932359 4.876899 5.526924 2.896949 14 C 3.387174 4.387710 3.928054 5.287783 2.425893 15 C 3.913615 4.394864 3.736035 4.516527 1.448522 16 H 5.165787 4.459632 4.811108 3.492553 1.100908 17 H 5.158529 3.570531 6.102653 3.861785 2.133827 18 H 3.595891 2.588100 5.630311 4.654184 3.211587 19 H 2.587513 3.594371 4.653993 5.629044 3.685057 20 H 3.571013 5.158639 3.863069 6.103188 3.439038 21 H 4.459823 5.166200 3.493084 4.811957 2.186235 22 H 4.298016 4.969363 5.801470 6.609036 3.681363 23 H 4.970222 4.298398 6.609328 5.801107 3.206699 11 12 13 14 15 11 C 0.000000 12 C 1.482162 0.000000 13 C 2.546863 1.521894 0.000000 14 C 2.818660 2.546862 1.482163 0.000000 15 C 2.425893 2.896946 2.487531 1.342410 0.000000 16 H 2.138960 3.496167 3.996441 3.393722 2.186236 17 H 1.101500 2.192070 3.528085 3.920105 3.439038 18 H 2.121390 1.125843 2.168295 3.295729 3.685606 19 H 3.295253 2.168311 1.125848 2.121354 3.211252 20 H 3.920105 3.528082 2.192069 1.101500 2.133826 21 H 3.393721 3.996437 3.496168 2.138959 1.100907 22 H 3.294291 2.167565 1.125407 2.120110 3.207039 23 H 2.120071 1.125411 2.167580 3.293811 3.680806 16 17 18 19 20 16 H 0.000000 17 H 2.496660 0.000000 18 H 4.134705 2.508209 0.000000 19 H 4.759081 4.197624 2.256406 0.000000 20 H 4.312888 5.021508 4.198161 2.508461 0.000000 21 H 2.462943 4.312887 4.759738 4.134414 2.496660 22 H 4.753860 4.195347 2.886817 1.801973 2.504931 23 H 4.128067 2.505183 1.801971 2.887342 4.194802 21 22 23 21 H 0.000000 22 H 4.128363 0.000000 23 H 4.753192 2.254969 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): 1.1475681 0.6711760 0.5551156 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 448.8605128077 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) = -0.900868097548E-01 A.U. after 11 cycles Convg = 0.5356D-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=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-05 Max=2.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.98D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.39D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-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 0.000617556 0.000003279 -0.000369609 2 8 0.000363556 0.000000104 -0.000114817 3 6 0.000617409 -0.000003134 -0.000369492 4 6 0.001177936 0.000003990 -0.000818750 5 6 0.001178108 -0.000003842 -0.000818886 6 1 0.000131855 -0.000003877 -0.000087819 7 1 0.000131899 0.000003896 -0.000087842 8 8 0.000555621 -0.000006964 -0.000285821 9 8 0.000555790 0.000007171 -0.000285945 10 6 -0.001096909 -0.000001672 0.000715749 11 6 -0.000846321 0.000004717 0.000522190 12 6 -0.000483068 -0.000003230 0.000239894 13 6 -0.000481557 0.000003254 0.000238886 14 6 -0.000846380 -0.000004936 0.000522201 15 6 -0.001097257 0.000001353 0.000715986 16 1 -0.000113569 0.000001134 0.000073098 17 1 -0.000073788 0.000000481 0.000045613 18 1 -0.000013123 0.000001333 0.000035737 19 1 -0.000012733 -0.000001512 0.000035800 20 1 -0.000073830 -0.000000503 0.000045640 21 1 -0.000113673 -0.000001181 0.000073147 22 1 -0.000038627 -0.000000937 -0.000012669 23 1 -0.000038896 0.000001076 -0.000012291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178108 RMS 0.000420089 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 10.09472 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619877 -1.136283 -0.386840 2 8 0 2.161292 0.000204 0.246923 3 6 0 1.619770 1.136590 -0.386934 4 6 0 0.715545 0.674554 -1.487135 5 6 0 0.715607 -0.674421 -1.487079 6 1 0 0.178456 1.380135 -2.121442 7 1 0 0.178579 -1.380105 -2.121323 8 8 0 1.956294 2.223346 0.045212 9 8 0 1.956502 -2.222973 0.045393 10 6 0 -1.147053 -0.724102 1.532091 11 6 0 -1.857167 -1.409475 0.622147 12 6 0 -2.681414 -0.761453 -0.425443 13 6 0 -2.681486 0.760431 -0.425904 14 6 0 -1.858006 1.409163 0.621851 15 6 0 -1.147569 0.724405 1.532004 16 1 0 -0.546903 -1.231037 2.303321 17 1 0 -1.867571 -2.510890 0.614819 18 1 0 -2.324480 -1.128966 -1.427964 19 1 0 -2.323847 1.127392 -1.428381 20 1 0 -1.869176 2.510569 0.614376 21 1 0 -0.547925 1.231857 2.303286 22 1 0 -3.739590 1.126954 -0.313604 23 1 0 -3.739398 -1.128027 -0.312143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409393 0.000000 3 C 2.272873 1.409394 0.000000 4 C 2.303822 2.356245 1.497179 0.000000 5 C 1.497179 2.356244 2.303821 1.348975 0.000000 6 H 3.379186 3.383046 2.268307 1.090254 2.216337 7 H 2.268307 3.383045 3.379185 2.216337 1.090254 8 O 3.403961 2.241667 1.216978 2.507250 3.504893 9 O 1.216979 2.241667 3.403962 3.504894 2.507250 10 C 3.392357 3.622351 3.847095 3.813297 3.547867 11 C 3.630774 4.275043 4.426034 3.925696 3.407096 12 C 4.317764 4.948130 4.701514 3.837790 3.560112 13 C 4.701146 4.948044 4.317849 3.559972 3.837335 14 C 4.426332 4.275569 3.631373 3.407438 3.925862 15 C 3.847451 3.622770 3.392696 3.548081 3.813529 16 H 3.455557 3.616496 4.187791 4.426353 4.033718 17 H 3.880097 4.761583 5.144819 4.608443 3.803078 18 H 4.079453 4.919595 4.666218 3.535241 3.074448 19 H 4.664975 4.918706 4.078825 3.073502 3.533873 20 H 5.145430 4.762523 3.881132 3.803693 4.608837 21 H 4.188583 3.617382 3.456192 4.034134 4.426882 22 H 5.818203 6.033586 5.359870 4.629262 4.946795 23 H 5.359802 6.033540 5.818485 4.947365 4.629612 6 7 8 9 10 6 H 0.000000 7 H 2.760240 0.000000 8 O 2.926790 4.564975 0.000000 9 O 4.564976 2.926789 4.446319 0.000000 10 C 4.419626 3.941455 4.530896 3.753524 0.000000 11 C 4.410551 3.416394 5.298369 3.941890 1.342384 12 C 3.954954 3.382054 5.535239 4.885488 2.487488 13 C 3.382034 3.954278 4.885803 5.534777 2.896906 14 C 3.416676 4.410520 3.942624 5.298602 2.425863 15 C 3.941573 4.419777 3.753844 4.531259 1.448507 16 H 5.188727 4.486202 4.826780 3.514144 1.100890 17 H 5.178168 3.598871 6.112232 3.876942 2.133810 18 H 3.611258 2.609429 5.633228 4.657729 3.211257 19 H 2.608780 3.609687 4.657488 5.631904 3.684735 20 H 3.599358 5.178290 3.878230 6.112772 3.439006 21 H 4.486405 5.189154 3.514692 4.827638 2.186201 22 H 4.322437 4.990515 5.811533 6.617882 3.681609 23 H 4.991395 4.322871 6.618180 5.811198 3.206962 11 12 13 14 15 11 C 0.000000 12 C 1.482147 0.000000 13 C 2.546842 1.521884 0.000000 14 C 2.818637 2.546841 1.482148 0.000000 15 C 2.425863 2.896904 2.487489 1.342383 0.000000 16 H 2.138919 3.496112 3.996380 3.393668 2.186202 17 H 1.101489 2.192034 3.528045 3.920071 3.439006 18 H 2.121325 1.125839 2.168271 3.295669 3.685310 19 H 3.295170 2.168288 1.125845 2.121286 3.210905 20 H 3.920070 3.528042 2.192034 1.101488 2.133809 21 H 3.393667 3.996377 3.496113 2.138919 1.100889 22 H 3.294331 2.167562 1.125404 2.120159 3.207318 23 H 2.120119 1.125409 2.167578 3.293830 3.681027 16 17 18 19 20 16 H 0.000000 17 H 2.496643 0.000000 18 H 4.134329 2.508274 0.000000 19 H 4.758710 4.197612 2.256358 0.000000 20 H 4.312836 5.021459 4.198174 2.508538 0.000000 21 H 2.462894 4.312835 4.759397 4.134024 2.496643 22 H 4.754121 4.195275 2.886782 1.801959 2.504792 23 H 4.128352 2.505056 1.801958 2.887332 4.194705 21 22 23 21 H 0.000000 22 H 4.128661 0.000000 23 H 4.753422 2.254981 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): 1.1450615 0.6661326 0.5522466 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 448.3204653593 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) = -0.903506032326E-01 A.U. after 11 cycles Convg = 0.5583D-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=3.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-05 Max=2.01D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.28D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=9.83D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.37D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.16 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 0.000588255 0.000003364 -0.000350469 2 8 0.000351585 0.000000095 -0.000116438 3 6 0.000588088 -0.000003219 -0.000350353 4 6 0.001111224 0.000003816 -0.000764135 5 6 0.001111401 -0.000003683 -0.000764271 6 1 0.000124256 -0.000003711 -0.000081563 7 1 0.000124301 0.000003729 -0.000081586 8 8 0.000539852 -0.000006038 -0.000280939 9 8 0.000540060 0.000006232 -0.000281078 10 6 -0.001053031 -0.000002083 0.000683730 11 6 -0.000801933 0.000005150 0.000491968 12 6 -0.000457255 -0.000003160 0.000225646 13 6 -0.000455638 0.000003204 0.000224564 14 6 -0.000802023 -0.000005357 0.000492000 15 6 -0.001053425 0.000001775 0.000683998 16 1 -0.000109397 0.000001148 0.000069733 17 1 -0.000069326 0.000000463 0.000042472 18 1 -0.000012854 0.000001189 0.000033860 19 1 -0.000012436 -0.000001384 0.000033931 20 1 -0.000069377 -0.000000484 0.000042507 21 1 -0.000109514 -0.000001196 0.000069788 22 1 -0.000036262 -0.000000972 -0.000011886 23 1 -0.000036551 0.000001122 -0.000011479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111401 RMS 0.000399148 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 10.35359 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626688 -1.136274 -0.390833 2 8 0 2.164456 0.000205 0.246009 3 6 0 1.626580 1.136583 -0.390926 4 6 0 0.728215 0.674541 -1.495933 5 6 0 0.728280 -0.674407 -1.495879 6 1 0 0.194731 1.380140 -2.133253 7 1 0 0.194859 -1.380108 -2.133138 8 8 0 1.961026 2.223343 0.042777 9 8 0 1.961236 -2.222969 0.042957 10 6 0 -1.159202 -0.724097 1.539988 11 6 0 -1.866381 -1.409464 0.627794 12 6 0 -2.686687 -0.761449 -0.422868 13 6 0 -2.686740 0.760427 -0.423342 14 6 0 -1.867221 1.409150 0.627499 15 6 0 -1.159723 0.724395 1.539905 16 1 0 -0.561725 -1.231018 2.313273 17 1 0 -1.877004 -2.510867 0.620592 18 1 0 -2.325955 -1.128963 -1.424020 19 1 0 -2.325256 1.127365 -1.424441 20 1 0 -1.878616 2.510543 0.620155 21 1 0 -0.562762 1.231833 2.313250 22 1 0 -3.745264 1.126965 -0.315136 23 1 0 -3.745101 -1.128012 -0.313616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409379 0.000000 3 C 2.272857 1.409380 0.000000 4 C 2.303812 2.356243 1.497192 0.000000 5 C 1.497192 2.356242 2.303811 1.348948 0.000000 6 H 3.379181 3.383035 2.268307 1.090253 2.216322 7 H 2.268307 3.383034 3.379181 2.216322 1.090253 8 O 3.403943 2.241658 1.216964 2.507237 3.504865 9 O 1.216964 2.241658 3.403944 3.504866 2.507238 10 C 3.414549 3.639464 3.866670 3.838665 3.575129 11 C 3.648803 4.287257 4.440823 3.947812 3.432573 12 C 4.329749 4.955917 4.712517 3.856824 3.580633 13 C 4.712132 4.955812 4.329812 3.580467 3.856351 14 C 4.441124 4.287782 3.649400 3.432914 3.947982 15 C 3.867031 3.639888 3.414892 3.575347 3.838904 16 H 3.479989 3.636146 4.207957 4.450298 4.059996 17 H 3.897222 4.772755 5.157727 4.627490 3.826165 18 H 4.085452 4.922175 4.671457 3.547641 3.088711 19 H 4.670147 4.921220 4.084758 3.087693 3.546205 20 H 5.158346 4.773701 3.898263 3.826788 4.627896 21 H 4.208764 3.637047 3.480640 4.060428 4.450843 22 H 5.829739 6.042290 5.372387 4.648762 4.965047 23 H 5.372350 6.042261 5.830036 4.965645 4.649155 6 7 8 9 10 6 H 0.000000 7 H 2.760248 0.000000 8 O 2.926755 4.564955 0.000000 9 O 4.564956 2.926754 4.446312 0.000000 10 C 4.444507 3.969343 4.545862 3.771585 0.000000 11 C 4.433221 3.445623 5.309291 3.956574 1.342359 12 C 3.976731 3.407502 5.543198 4.894510 2.487451 13 C 3.407450 3.976042 4.894805 5.542722 2.896868 14 C 3.445902 4.433198 3.957307 5.309525 2.425833 15 C 3.969463 4.444668 3.771911 4.546229 1.448492 16 H 5.211715 4.512784 4.842730 3.536048 1.100872 17 H 5.197661 3.626880 6.121853 3.892125 2.133793 18 H 3.626633 2.630670 5.636280 4.661424 3.211008 19 H 2.629952 3.625004 4.661127 5.634892 3.684485 20 H 3.627374 5.197797 3.893418 6.122398 3.438975 21 H 4.513001 5.212158 3.536615 4.843599 2.186170 22 H 4.346632 5.011499 5.821674 6.626797 3.681797 23 H 5.012403 4.347125 6.627102 5.821371 3.207159 11 12 13 14 15 11 C 0.000000 12 C 1.482133 0.000000 13 C 2.546821 1.521875 0.000000 14 C 2.818613 2.546820 1.482133 0.000000 15 C 2.425833 2.896866 2.487452 1.342358 0.000000 16 H 2.138881 3.496060 3.996324 3.393618 2.186171 17 H 1.101478 2.191999 3.528007 3.920035 3.438975 18 H 2.121280 1.125833 2.168252 3.295631 3.685089 19 H 3.295107 2.168270 1.125839 2.121239 3.210638 20 H 3.920034 3.528004 2.191999 1.101477 2.133793 21 H 3.393617 3.996320 3.496061 2.138881 1.100872 22 H 3.294357 2.167555 1.125403 2.120197 3.207532 23 H 2.120155 1.125408 2.167572 3.293831 3.681186 16 17 18 19 20 16 H 0.000000 17 H 2.496626 0.000000 18 H 4.134040 2.508317 0.000000 19 H 4.758416 4.197597 2.256328 0.000000 20 H 4.312788 5.021410 4.198187 2.508594 0.000000 21 H 2.462852 4.312786 4.759138 4.133719 2.496626 22 H 4.754318 4.195212 2.886741 1.801938 2.504682 23 H 4.128564 2.504959 1.801936 2.887320 4.194613 21 22 23 21 H 0.000000 22 H 4.128890 0.000000 23 H 4.753585 2.254977 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): 1.1426137 0.6611221 0.5493662 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 447.7835022255 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) = -0.906008701938E-01 A.U. after 11 cycles Convg = 0.5564D-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=3.65D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.71D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.98D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.22D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.89D-07 Max=9.76D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.34D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.18 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 0.000559974 0.000003412 -0.000331691 2 8 0.000340485 0.000000090 -0.000117467 3 6 0.000559795 -0.000003272 -0.000331580 4 6 0.001047012 0.000003638 -0.000711954 5 6 0.001047200 -0.000003520 -0.000712090 6 1 0.000116920 -0.000003551 -0.000075614 7 1 0.000116966 0.000003568 -0.000075636 8 8 0.000523735 -0.000005251 -0.000274571 9 8 0.000523986 0.000005435 -0.000274729 10 6 -0.001008244 -0.000002438 0.000650542 11 6 -0.000759722 0.000005491 0.000462952 12 6 -0.000433649 -0.000003091 0.000212494 13 6 -0.000431917 0.000003153 0.000211333 14 6 -0.000759848 -0.000005686 0.000463011 15 6 -0.001008687 0.000002142 0.000650846 16 1 -0.000105017 0.000001153 0.000066215 17 1 -0.000065188 0.000000452 0.000039559 18 1 -0.000012679 0.000001064 0.000032080 19 1 -0.000012229 -0.000001276 0.000032160 20 1 -0.000065247 -0.000000472 0.000039599 21 1 -0.000105147 -0.000001203 0.000066274 22 1 -0.000034093 -0.000000995 -0.000011086 23 1 -0.000034408 0.000001156 -0.000010646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047200 RMS 0.000378749 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 10.61246 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633530 -1.136265 -0.394818 2 8 0 2.167693 0.000206 0.245033 3 6 0 1.633419 1.136576 -0.394909 4 6 0 0.740807 0.674529 -1.504582 5 6 0 0.740874 -0.674394 -1.504529 6 1 0 0.210876 1.380149 -2.144834 7 1 0 0.211010 -1.380117 -2.144722 8 8 0 1.965866 2.223343 0.040270 9 8 0 1.966080 -2.222967 0.040449 10 6 0 -1.171460 -0.724091 1.547909 11 6 0 -1.875597 -1.409452 0.633394 12 6 0 -2.691973 -0.761444 -0.420310 13 6 0 -2.692003 0.760422 -0.420798 14 6 0 -1.876438 1.409136 0.633101 15 6 0 -1.171986 0.724386 1.547830 16 1 0 -0.576693 -1.231002 2.323264 17 1 0 -1.886371 -2.510843 0.626266 18 1 0 -2.327510 -1.128971 -1.420094 19 1 0 -2.326737 1.127345 -1.420519 20 1 0 -1.887993 2.510518 0.625836 21 1 0 -0.577749 1.231812 2.323253 22 1 0 -3.750931 1.126970 -0.316641 23 1 0 -3.750800 -1.127988 -0.315054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409364 0.000000 3 C 2.272841 1.409365 0.000000 4 C 2.303803 2.356240 1.497203 0.000000 5 C 1.497203 2.356239 2.303802 1.348923 0.000000 6 H 3.379177 3.383022 2.268301 1.090252 2.216311 7 H 2.268301 3.383021 3.379177 2.216311 1.090252 8 O 3.403927 2.241651 1.216949 2.507222 3.504838 9 O 1.216950 2.241652 3.403928 3.504839 2.507222 10 C 3.436866 3.656778 3.886383 3.864014 3.602342 11 C 3.666855 4.299552 4.455655 3.969822 3.457881 12 C 4.341788 4.963783 4.723573 3.875776 3.601048 13 C 4.723170 4.963658 4.341825 3.600854 3.875283 14 C 4.455958 4.300078 3.667450 3.458223 3.969997 15 C 3.886751 3.657208 3.437214 3.602566 3.864261 16 H 3.504574 3.656032 4.228296 4.474289 4.086294 17 H 3.914305 4.783946 5.170628 4.646415 3.849058 18 H 4.091587 4.924890 4.676823 3.560102 3.103023 19 H 4.675436 4.923860 4.090818 3.101924 3.558589 20 H 5.171256 4.784899 3.915352 3.849691 4.646833 21 H 4.229120 3.656952 3.505245 4.086744 4.474852 22 H 5.841299 6.051048 5.384928 4.668149 4.983202 23 H 5.384927 6.051039 5.841613 4.983831 4.668590 6 7 8 9 10 6 H 0.000000 7 H 2.760266 0.000000 8 O 2.926713 4.564936 0.000000 9 O 4.564936 2.926711 4.446311 0.000000 10 C 4.469343 3.997139 4.561048 3.789884 0.000000 11 C 4.455759 3.474582 5.320323 3.971381 1.342336 12 C 3.998367 3.432735 5.551266 4.903652 2.487417 13 C 3.432647 3.997663 4.903924 5.550774 2.896833 14 C 3.474858 4.455746 3.972113 5.320559 2.425804 15 C 3.997261 4.469514 3.790215 4.561419 1.448477 16 H 5.234718 4.539341 4.858927 3.558221 1.100855 17 H 5.217016 3.654576 6.131529 3.907356 2.133778 18 H 3.642024 2.651839 5.639483 4.665290 3.210829 19 H 2.651042 3.640329 4.664928 5.638021 3.684297 20 H 3.655078 5.217168 3.908655 6.132082 3.438944 21 H 4.539574 5.235181 3.558809 4.859810 2.186140 22 H 4.370619 5.032330 5.831912 6.635797 3.681936 23 H 5.033262 4.371178 6.636109 5.831644 3.207298 11 12 13 14 15 11 C 0.000000 12 C 1.482119 0.000000 13 C 2.546801 1.521866 0.000000 14 C 2.818588 2.546800 1.482120 0.000000 15 C 2.425804 2.896830 2.487418 1.342336 0.000000 16 H 2.138845 3.496011 3.996271 3.393570 2.186141 17 H 1.101467 2.191966 3.527969 3.919998 3.438944 18 H 2.121252 1.125823 2.168238 3.295613 3.684935 19 H 3.295060 2.168257 1.125830 2.121209 3.210439 20 H 3.919997 3.527965 2.191965 1.101467 2.133777 21 H 3.393569 3.996268 3.496012 2.138844 1.100854 22 H 3.294372 2.167544 1.125404 2.120224 3.207691 23 H 2.120180 1.125410 2.167562 3.293816 3.681291 16 17 18 19 20 16 H 0.000000 17 H 2.496608 0.000000 18 H 4.133825 2.508339 0.000000 19 H 4.758189 4.197578 2.256316 0.000000 20 H 4.312742 5.021362 4.198200 2.508631 0.000000 21 H 2.462814 4.312740 4.758951 4.133485 2.496609 22 H 4.754463 4.195158 2.886695 1.801909 2.504597 23 H 4.128715 2.504889 1.801907 2.887305 4.194526 21 22 23 21 H 0.000000 22 H 4.129058 0.000000 23 H 4.753690 2.254959 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): 1.1402279 0.6561429 0.5464730 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 447.2495146528 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) = -0.908379814727E-01 A.U. after 11 cycles Convg = 0.5651D-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=3.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=3.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.04D-05 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.70D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.71D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.20 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 0.000532707 0.000003426 -0.000313328 2 8 0.000330131 0.000000089 -0.000117920 3 6 0.000532517 -0.000003299 -0.000313204 4 6 0.000985363 0.000003461 -0.000662232 5 6 0.000985550 -0.000003356 -0.000662364 6 1 0.000109861 -0.000003397 -0.000069973 7 1 0.000109909 0.000003412 -0.000069995 8 8 0.000507290 -0.000004584 -0.000266936 9 8 0.000507587 0.000004761 -0.000267102 10 6 -0.000962858 -0.000002740 0.000616567 11 6 -0.000719523 0.000005745 0.000435085 12 6 -0.000412117 -0.000003015 0.000200379 13 6 -0.000410253 0.000003098 0.000199127 14 6 -0.000719692 -0.000005929 0.000435173 15 6 -0.000963358 0.000002454 0.000616913 16 1 -0.000100473 0.000001154 0.000062594 17 1 -0.000061334 0.000000444 0.000036842 18 1 -0.000012599 0.000000954 0.000030387 19 1 -0.000012113 -0.000001186 0.000030478 20 1 -0.000061405 -0.000000463 0.000036891 21 1 -0.000100619 -0.000001204 0.000062660 22 1 -0.000032114 -0.000001002 -0.000010261 23 1 -0.000032458 0.000001177 -0.000009782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985550 RMS 0.000358918 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 10.87133 # 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 1.640408 -1.136257 -0.398793 2 8 0 2.171010 0.000207 0.243997 3 6 0 1.640295 1.136569 -0.398882 4 6 0 0.753323 0.674519 -1.513080 5 6 0 0.753393 -0.674382 -1.513029 6 1 0 0.226892 1.380162 -2.156183 7 1 0 0.227033 -1.380129 -2.156076 8 8 0 1.970817 2.223346 0.037701 9 8 0 1.971034 -2.222968 0.037877 10 6 0 -1.183811 -0.724086 1.555835 11 6 0 -1.884824 -1.409440 0.638948 12 6 0 -2.697289 -0.761440 -0.417761 13 6 0 -2.697293 0.760417 -0.418266 14 6 0 -1.885667 1.409122 0.638657 15 6 0 -1.184345 0.724377 1.555761 16 1 0 -0.591781 -1.230988 2.333263 17 1 0 -1.895691 -2.510820 0.631848 18 1 0 -2.329167 -1.128989 -1.416182 19 1 0 -2.328307 1.127330 -1.416610 20 1 0 -1.897324 2.510492 0.631427 21 1 0 -0.592858 1.231793 2.333267 22 1 0 -3.756608 1.126972 -0.318109 23 1 0 -3.756513 -1.127955 -0.316444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409350 0.000000 3 C 2.272827 1.409351 0.000000 4 C 2.303794 2.356236 1.497213 0.000000 5 C 1.497213 2.356236 2.303793 1.348901 0.000000 6 H 3.379174 3.383007 2.268293 1.090250 2.216304 7 H 2.268292 3.383006 3.379173 2.216304 1.090250 8 O 3.403914 2.241647 1.216936 2.507205 3.504812 9 O 1.216936 2.241648 3.403915 3.504813 2.507205 10 C 3.459287 3.674281 3.906217 3.889322 3.629484 11 C 3.684941 4.311946 4.470538 3.991732 3.483031 12 C 4.353902 4.971757 4.734705 3.894667 3.621381 13 C 4.734280 4.971608 4.353910 3.621154 3.894149 14 C 4.470846 4.312473 3.685536 3.483373 3.991914 15 C 3.906593 3.674718 3.459641 3.629715 3.889579 16 H 3.529273 3.676124 4.248777 4.498290 4.112574 17 H 3.931366 4.795179 5.183536 4.665231 3.871776 18 H 4.097885 4.927765 4.682337 3.572643 3.117407 19 H 4.680863 4.926649 4.097030 3.116214 3.571041 20 H 5.184177 4.796142 3.932423 3.872421 4.665664 21 H 4.249622 3.677066 3.529968 4.113045 4.498876 22 H 5.852905 6.059886 5.397515 4.687446 5.001282 23 H 5.397555 6.059898 5.853238 5.001947 4.687942 6 7 8 9 10 6 H 0.000000 7 H 2.760292 0.000000 8 O 2.926664 4.564918 0.000000 9 O 4.564918 2.926662 4.446314 0.000000 10 C 4.494110 4.024818 4.576436 3.808397 0.000000 11 C 4.478167 3.503278 5.331472 3.986320 1.342315 12 C 4.019877 3.457770 5.559461 4.912933 2.487386 13 C 3.457644 4.019155 4.913179 5.558951 2.896801 14 C 3.503552 4.478164 3.987052 5.331712 2.425776 15 C 4.024944 4.494293 3.808735 4.576814 1.448463 16 H 5.257705 4.565837 4.875340 3.580620 1.100838 17 H 5.236241 3.681975 6.141273 3.922655 2.133763 18 H 3.657442 2.672952 5.642853 4.669348 3.210712 19 H 2.672065 3.655669 4.668912 5.641308 3.684161 20 H 3.682487 5.236411 3.923963 6.141836 3.438914 21 H 4.566088 5.258190 3.581233 4.876241 2.186113 22 H 4.394416 5.053026 5.842263 6.644901 3.682033 23 H 5.053989 4.395051 6.645220 5.842036 3.207387 11 12 13 14 15 11 C 0.000000 12 C 1.482106 0.000000 13 C 2.546780 1.521857 0.000000 14 C 2.818561 2.546779 1.482107 0.000000 15 C 2.425776 2.896798 2.487387 1.342314 0.000000 16 H 2.138810 3.495965 3.996222 3.393525 2.186114 17 H 1.101457 2.191933 3.527932 3.919960 3.438914 18 H 2.121239 1.125811 2.168227 3.295612 3.684838 19 H 3.295026 2.168248 1.125818 2.121193 3.210298 20 H 3.919959 3.527928 2.191932 1.101456 2.133763 21 H 3.393523 3.996218 3.495966 2.138809 1.100837 22 H 3.294377 2.167530 1.125407 2.120243 3.207804 23 H 2.120195 1.125413 2.167548 3.293788 3.681349 16 17 18 19 20 16 H 0.000000 17 H 2.496591 0.000000 18 H 4.133673 2.508343 0.000000 19 H 4.758018 4.197555 2.256318 0.000000 20 H 4.312699 5.021313 4.198215 2.508653 0.000000 21 H 2.462781 4.312697 4.758826 4.133313 2.496591 22 H 4.754564 4.195112 2.886644 1.801874 2.504532 23 H 4.128812 2.504841 1.801871 2.887291 4.194442 21 22 23 21 H 0.000000 22 H 4.129176 0.000000 23 H 4.753745 2.254928 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): 1.1379073 0.6511932 0.5435657 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 446.7183842968 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) = -0.910623250721E-01 A.U. after 11 cycles Convg = 0.6107D-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=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=3.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=7.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.63D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 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 0.000506445 0.000003412 -0.000295426 2 8 0.000320404 0.000000086 -0.000117802 3 6 0.000506238 -0.000003288 -0.000295303 4 6 0.000926318 0.000003285 -0.000614982 5 6 0.000926511 -0.000003195 -0.000615109 6 1 0.000103092 -0.000003249 -0.000064640 7 1 0.000103141 0.000003263 -0.000064661 8 8 0.000490565 -0.000004032 -0.000258213 9 8 0.000490903 0.000004199 -0.000258396 10 6 -0.000917168 -0.000002990 0.000582158 11 6 -0.000681209 0.000005914 0.000408318 12 6 -0.000392518 -0.000002931 0.000189245 13 6 -0.000390502 0.000003037 0.000187887 14 6 -0.000681433 -0.000006093 0.000408445 15 6 -0.000917732 0.000002715 0.000582552 16 1 -0.000095810 0.000001147 0.000058918 17 1 -0.000057739 0.000000437 0.000034305 18 1 -0.000012613 0.000000856 0.000028767 19 1 -0.000012089 -0.000001109 0.000028872 20 1 -0.000057820 -0.000000455 0.000034362 21 1 -0.000095972 -0.000001199 0.000058989 22 1 -0.000030318 -0.000000997 -0.000009403 23 1 -0.000030695 0.000001187 -0.000008883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926511 RMS 0.000339681 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 11.13020 # 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 1.647326 -1.136250 -0.402754 2 8 0 2.174417 0.000208 0.242901 3 6 0 1.647210 1.136563 -0.402841 4 6 0 0.765768 0.674509 -1.521429 5 6 0 0.765841 -0.674371 -1.521379 6 1 0 0.242780 1.380179 -2.167303 7 1 0 0.242927 -1.380145 -2.167201 8 8 0 1.975879 2.223351 0.035076 9 8 0 1.976099 -2.222971 0.035250 10 6 0 -1.196243 -0.724081 1.563746 11 6 0 -1.894071 -1.409427 0.644456 12 6 0 -2.702655 -0.761435 -0.415214 13 6 0 -2.702630 0.760413 -0.415738 14 6 0 -1.894917 1.409107 0.644168 15 6 0 -1.196785 0.724368 1.563679 16 1 0 -0.606960 -1.230977 2.343240 17 1 0 -1.904981 -2.510797 0.637345 18 1 0 -2.330949 -1.129015 -1.412279 19 1 0 -2.329990 1.127319 -1.412712 20 1 0 -1.906628 2.510467 0.636935 21 1 0 -0.608062 1.231776 2.343261 22 1 0 -3.762313 1.126971 -0.319526 23 1 0 -3.762259 -1.127915 -0.317772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409337 0.000000 3 C 2.272813 1.409338 0.000000 4 C 2.303785 2.356233 1.497221 0.000000 5 C 1.497221 2.356232 2.303784 1.348880 0.000000 6 H 3.379171 3.382991 2.268281 1.090248 2.216300 7 H 2.268280 3.382989 3.379171 2.216300 1.090248 8 O 3.403903 2.241645 1.216923 2.507187 3.504788 9 O 1.216923 2.241645 3.403904 3.504788 2.507186 10 C 3.481794 3.691961 3.926154 3.914569 3.656535 11 C 3.703075 4.324455 4.485484 4.013551 3.508031 12 C 4.366117 4.979864 4.745932 3.913516 3.641654 13 C 4.745483 4.979689 4.366092 3.641389 3.912970 14 C 4.485797 4.324985 3.703670 3.508374 4.013740 15 C 3.926541 3.692406 3.482156 3.656773 3.914838 16 H 3.554048 3.696390 4.269366 4.522269 4.138801 17 H 3.948426 4.806477 5.196469 4.683949 3.894335 18 H 4.104372 4.930831 4.688023 3.585286 3.131887 19 H 4.686448 4.929616 4.103418 3.130587 3.583582 20 H 5.197123 4.807452 3.949495 3.894994 4.684401 21 H 4.270236 3.697359 3.554770 4.139297 4.522881 22 H 5.864579 6.068829 5.410173 4.706677 5.019309 23 H 5.410259 6.068866 5.864934 5.020015 4.707235 6 7 8 9 10 6 H 0.000000 7 H 2.760324 0.000000 8 O 2.926610 4.564901 0.000000 9 O 4.564902 2.926608 4.446322 0.000000 10 C 4.518786 4.052357 4.592009 3.827104 0.000000 11 C 4.500447 3.531718 5.342746 4.001400 1.342296 12 C 4.041277 3.482630 5.567799 4.922372 2.487359 13 C 3.482460 4.040534 4.922587 5.567268 2.896771 14 C 3.531990 4.500456 4.002131 5.342990 2.425750 15 C 4.052488 4.518983 3.827450 4.592395 1.448449 16 H 5.280643 4.592236 4.891938 3.603202 1.100821 17 H 5.255343 3.709092 6.151094 3.938038 2.133749 18 H 3.672901 2.694033 5.646412 4.673623 3.210648 19 H 2.693045 3.671039 4.673102 5.644771 3.684069 20 H 3.709617 5.255533 3.939357 6.151670 3.438885 21 H 4.592510 5.281153 3.603844 4.892860 2.186087 22 H 4.418050 5.073606 5.852746 6.654123 3.682095 23 H 5.074607 4.418770 6.654450 5.852566 3.207433 11 12 13 14 15 11 C 0.000000 12 C 1.482094 0.000000 13 C 2.546760 1.521849 0.000000 14 C 2.818535 2.546759 1.482095 0.000000 15 C 2.425749 2.896769 2.487360 1.342295 0.000000 16 H 2.138776 3.495922 3.996176 3.393482 2.186088 17 H 1.101447 2.191901 3.527895 3.919923 3.438885 18 H 2.121239 1.125797 2.168220 3.295628 3.684791 19 H 3.295003 2.168242 1.125805 2.121190 3.210206 20 H 3.919922 3.527892 2.191901 1.101446 2.133749 21 H 3.393481 3.996172 3.495922 2.138775 1.100821 22 H 3.294375 2.167512 1.125411 2.120253 3.207878 23 H 2.120203 1.125417 2.167532 3.293748 3.681367 16 17 18 19 20 16 H 0.000000 17 H 2.496573 0.000000 18 H 4.133577 2.508332 0.000000 19 H 4.757894 4.197529 2.256334 0.000000 20 H 4.312658 5.021265 4.198233 2.508662 0.000000 21 H 2.462753 4.312656 4.758756 4.133192 2.496573 22 H 4.754628 4.195074 2.886587 1.801834 2.504485 23 H 4.128863 2.504814 1.801831 2.887277 4.194360 21 22 23 21 H 0.000000 22 H 4.129251 0.000000 23 H 4.753756 2.254887 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): 1.1356546 0.6462714 0.5406432 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 446.1899850963 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) = -0.912743078077E-01 A.U. after 11 cycles Convg = 0.5675D-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=3.66D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.60D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.14D-05 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.26D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-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 0.000481181 0.000003371 -0.000278032 2 8 0.000311190 0.000000081 -0.000117133 3 6 0.000480956 -0.000003256 -0.000277909 4 6 0.000869922 0.000003115 -0.000570203 5 6 0.000870131 -0.000003037 -0.000570338 6 1 0.000096622 -0.000003107 -0.000059612 7 1 0.000096672 0.000003120 -0.000059632 8 8 0.000473608 -0.000003571 -0.000248602 9 8 0.000473988 0.000003734 -0.000248796 10 6 -0.000871447 -0.000003177 0.000547634 11 6 -0.000644682 0.000006007 0.000382626 12 6 -0.000374723 -0.000002837 0.000179029 13 6 -0.000372540 0.000002968 0.000177558 14 6 -0.000644969 -0.000006177 0.000382792 15 6 -0.000872083 0.000002911 0.000548084 16 1 -0.000091063 0.000001131 0.000055224 17 1 -0.000054373 0.000000430 0.000031928 18 1 -0.000012719 0.000000766 0.000027213 19 1 -0.000012149 -0.000001044 0.000027334 20 1 -0.000054467 -0.000000447 0.000031994 21 1 -0.000091246 -0.000001187 0.000055304 22 1 -0.000028698 -0.000000980 -0.000008516 23 1 -0.000029112 0.000001185 -0.000007947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872083 RMS 0.000321067 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 11.38907 # 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 1.654290 -1.136242 -0.406699 2 8 0 2.177923 0.000209 0.241745 3 6 0 1.654170 1.136558 -0.406785 4 6 0 0.778146 0.674500 -1.529629 5 6 0 0.778222 -0.674361 -1.529582 6 1 0 0.258542 1.380198 -2.178196 7 1 0 0.258698 -1.380164 -2.178098 8 8 0 1.981053 2.223357 0.032403 9 8 0 1.981278 -2.222975 0.032576 10 6 0 -1.208741 -0.724076 1.571625 11 6 0 -1.903345 -1.409415 0.649917 12 6 0 -2.708090 -0.761431 -0.412660 13 6 0 -2.708031 0.760409 -0.413207 14 6 0 -1.904196 1.409092 0.649633 15 6 0 -1.209292 0.724359 1.571564 16 1 0 -0.622202 -1.230967 2.353165 17 1 0 -1.914255 -2.510775 0.642763 18 1 0 -2.332885 -1.129050 -1.408381 19 1 0 -2.331809 1.127310 -1.408819 20 1 0 -1.915920 2.510443 0.642366 21 1 0 -0.623334 1.231761 2.353208 22 1 0 -3.768064 1.126969 -0.320878 23 1 0 -3.768058 -1.127867 -0.319020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409324 0.000000 3 C 2.272800 1.409325 0.000000 4 C 2.303777 2.356228 1.497229 0.000000 5 C 1.497229 2.356228 2.303776 1.348861 0.000000 6 H 3.379169 3.382973 2.268267 1.090246 2.216299 7 H 2.268266 3.382972 3.379169 2.216299 1.090246 8 O 3.403894 2.241644 1.216910 2.507167 3.504764 9 O 1.216911 2.241645 3.403895 3.504764 2.507167 10 C 3.504367 3.709806 3.946178 3.939734 3.683473 11 C 3.721267 4.337095 4.500501 4.035284 3.532891 12 C 4.378456 4.988133 4.757279 3.932348 3.661893 13 C 4.756803 4.987927 4.378393 3.661585 3.931770 14 C 4.500820 4.337628 3.721862 3.533237 4.035482 15 C 3.946577 3.710262 3.504738 3.683720 3.940017 16 H 3.578860 3.716799 4.290031 4.546193 4.164939 17 H 3.965504 4.817860 5.209438 4.702583 3.916749 18 H 4.111080 4.934119 4.693908 3.598055 3.146492 19 H 4.692217 4.932789 4.110011 3.145068 3.596234 20 H 5.210110 4.818851 3.966588 3.917427 4.703056 21 H 4.290932 3.717800 3.579615 4.165466 4.546835 22 H 5.876343 6.077903 5.422923 4.725868 5.037308 23 H 5.423063 6.077969 5.876723 5.038062 4.726498 6 7 8 9 10 6 H 0.000000 7 H 2.760362 0.000000 8 O 2.926552 4.564886 0.000000 9 O 4.564886 2.926550 4.446332 0.000000 10 C 4.543352 4.079736 4.607749 3.845983 0.000000 11 C 4.522601 3.559910 5.354148 4.016626 1.342278 12 C 4.062585 3.507340 5.576298 4.931989 2.487334 13 C 3.507119 4.061819 4.932169 5.575744 2.896744 14 C 3.560180 4.522623 4.017357 5.354398 2.425724 15 C 4.079873 4.543565 3.846338 4.608145 1.448435 16 H 5.303502 4.618506 4.908689 3.625924 1.100805 17 H 5.274327 3.735942 6.161004 3.953521 2.133736 18 H 3.688419 2.715110 5.650181 4.678144 3.210629 19 H 2.714004 3.686454 4.677523 5.648429 3.684014 20 H 3.736484 5.274543 3.954854 6.161594 3.438857 21 H 4.618805 5.304042 3.626600 4.909637 2.186063 22 H 4.441544 5.094094 5.863380 6.663482 3.682129 23 H 5.095138 4.442363 6.663818 5.863253 3.207443 11 12 13 14 15 11 C 0.000000 12 C 1.482082 0.000000 13 C 2.546741 1.521840 0.000000 14 C 2.818508 2.546740 1.482083 0.000000 15 C 2.425723 2.896742 2.487335 1.342277 0.000000 16 H 2.138744 3.495881 3.996133 3.393442 2.186064 17 H 1.101437 2.191870 3.527860 3.919886 3.438857 18 H 2.121250 1.125781 2.168216 3.295658 3.684787 19 H 3.294989 2.168239 1.125789 2.121197 3.210155 20 H 3.919885 3.527857 2.191870 1.101437 2.133735 21 H 3.393440 3.996129 3.495881 2.138743 1.100805 22 H 3.294368 2.167492 1.125416 2.120257 3.207919 23 H 2.120203 1.125422 2.167513 3.293696 3.681349 16 17 18 19 20 16 H 0.000000 17 H 2.496555 0.000000 18 H 4.133528 2.508308 0.000000 19 H 4.757810 4.197499 2.256360 0.000000 20 H 4.312620 5.021218 4.198253 2.508661 0.000000 21 H 2.462728 4.312618 4.758733 4.133115 2.496555 22 H 4.754663 4.195044 2.886524 1.801789 2.504452 23 H 4.128875 2.504805 1.801786 2.887264 4.194279 21 22 23 21 H 0.000000 22 H 4.129291 0.000000 23 H 4.753728 2.254836 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): 1.1334724 0.6413758 0.5377042 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 445.6641875581 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) = -0.914743544608E-01 A.U. after 11 cycles Convg = 0.5786D-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=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.02D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.18D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.90D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.27 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 0.000456912 0.000003304 -0.000261188 2 8 0.000302385 0.000000083 -0.000115931 3 6 0.000456677 -0.000003198 -0.000261058 4 6 0.000816215 0.000002948 -0.000527900 5 6 0.000816429 -0.000002886 -0.000528030 6 1 0.000090457 -0.000002970 -0.000054886 7 1 0.000090510 0.000002982 -0.000054906 8 8 0.000456480 -0.000003195 -0.000238282 9 8 0.000456909 0.000003352 -0.000238488 10 6 -0.000825951 -0.000003305 0.000513280 11 6 -0.000609855 0.000006021 0.000357988 12 6 -0.000358617 -0.000002728 0.000169682 13 6 -0.000356235 0.000002885 0.000168078 14 6 -0.000610211 -0.000006185 0.000358197 15 6 -0.000826672 0.000003048 0.000513792 16 1 -0.000086267 0.000001108 0.000051550 17 1 -0.000051216 0.000000422 0.000029696 18 1 -0.000012910 0.000000681 0.000025714 19 1 -0.000012289 -0.000000986 0.000025855 20 1 -0.000051326 -0.000000438 0.000029774 21 1 -0.000086475 -0.000001167 0.000051639 22 1 -0.000027245 -0.000000952 -0.000007600 23 1 -0.000027705 0.000001176 -0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826672 RMS 0.000303101 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 11.64794 # 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 1.661304 -1.136236 -0.410628 2 8 0 2.181537 0.000210 0.240532 3 6 0 1.661180 1.136553 -0.410711 4 6 0 0.790461 0.674492 -1.537681 5 6 0 0.790540 -0.674352 -1.537636 6 1 0 0.274183 1.380219 -2.188864 7 1 0 0.274347 -1.380184 -2.188771 8 8 0 1.986339 2.223364 0.029691 9 8 0 1.986569 -2.222981 0.029861 10 6 0 -1.221289 -0.724072 1.579451 11 6 0 -1.912655 -1.409402 0.655329 12 6 0 -2.713616 -0.761427 -0.410092 13 6 0 -2.713518 0.760405 -0.410665 14 6 0 -1.913510 1.409078 0.655050 15 6 0 -1.221852 0.724350 1.579399 16 1 0 -0.637478 -1.230960 2.363010 17 1 0 -1.923526 -2.510753 0.648104 18 1 0 -2.335003 -1.129093 -1.404485 19 1 0 -2.333793 1.127303 -1.404928 20 1 0 -1.925213 2.510419 0.647725 21 1 0 -0.638645 1.231747 2.363078 22 1 0 -3.773882 1.126967 -0.322148 23 1 0 -3.773930 -1.127811 -0.320169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409312 0.000000 3 C 2.272788 1.409313 0.000000 4 C 2.303769 2.356224 1.497235 0.000000 5 C 1.497235 2.356223 2.303768 1.348844 0.000000 6 H 3.379167 3.382955 2.268250 1.090244 2.216300 7 H 2.268249 3.382954 3.379167 2.216300 1.090244 8 O 3.403886 2.241645 1.216898 2.507147 3.504741 9 O 1.216899 2.241645 3.403887 3.504741 2.507146 10 C 3.526986 3.727802 3.966269 3.964798 3.710277 11 C 3.739527 4.349881 4.515598 4.056938 3.557619 12 C 4.390946 4.996591 4.768770 3.951186 3.682125 13 C 4.768261 4.996350 4.390839 3.681768 3.950571 14 C 4.515925 4.350419 3.740124 3.557969 4.057147 15 C 3.966683 3.728271 3.527368 3.710536 3.965097 16 H 3.603670 3.737317 4.310739 4.570027 4.190953 17 H 3.982614 4.829348 5.222456 4.721141 3.939034 18 H 4.118042 4.937665 4.700023 3.610981 3.161256 19 H 4.698195 4.936201 4.116839 3.159687 3.609021 20 H 5.223150 4.830357 3.983718 3.939735 4.721640 21 H 4.311676 3.738357 3.604464 4.191515 4.570706 22 H 5.888222 6.087134 5.435792 4.745048 5.055305 23 H 5.435993 6.087233 5.888630 5.056115 4.745760 6 7 8 9 10 6 H 0.000000 7 H 2.760404 0.000000 8 O 2.926492 4.564872 0.000000 9 O 4.564872 2.926489 4.446345 0.000000 10 C 4.567786 4.106934 4.623636 3.865011 0.000000 11 C 4.544632 3.587859 5.365684 4.032005 1.342261 12 C 4.083824 3.531923 5.584977 4.941805 2.487311 13 C 3.531645 4.083028 4.941945 5.584396 2.896719 14 C 3.588130 4.544669 4.032736 5.365942 2.425699 15 C 4.107078 4.568017 3.865376 4.624046 1.448422 16 H 5.326250 4.644610 4.925561 3.648741 1.100789 17 H 5.293201 3.762538 6.171009 3.969116 2.133723 18 H 3.704018 2.736212 5.654186 4.682940 3.210650 19 H 2.734970 3.701931 4.682203 5.652305 3.683989 20 H 3.763101 5.293446 3.970466 6.171618 3.438830 21 H 4.644940 5.326825 3.649458 4.926540 2.186040 22 H 4.464929 5.114513 5.874183 6.672994 3.682140 23 H 5.115609 4.465861 6.673341 5.874119 3.207419 11 12 13 14 15 11 C 0.000000 12 C 1.482071 0.000000 13 C 2.546722 1.521832 0.000000 14 C 2.818480 2.546721 1.482072 0.000000 15 C 2.425698 2.896717 2.487312 1.342261 0.000000 16 H 2.138713 3.495842 3.996092 3.393403 2.186042 17 H 1.101428 2.191840 3.527826 3.919850 3.438830 18 H 2.121270 1.125763 2.168214 3.295702 3.684823 19 H 3.294980 2.168240 1.125772 2.121213 3.210139 20 H 3.919849 3.527822 2.191840 1.101428 2.133723 21 H 3.393402 3.996088 3.495842 2.138712 1.100789 22 H 3.294358 2.167470 1.125422 2.120256 3.207933 23 H 2.120198 1.125429 2.167493 3.293633 3.681299 16 17 18 19 20 16 H 0.000000 17 H 2.496537 0.000000 18 H 4.133520 2.508271 0.000000 19 H 4.757757 4.197465 2.256396 0.000000 20 H 4.312584 5.021172 4.198278 2.508652 0.000000 21 H 2.462707 4.312582 4.758752 4.133075 2.496537 22 H 4.754674 4.195022 2.886456 1.801741 2.504430 23 H 4.128853 2.504811 1.801737 2.887254 4.194197 21 22 23 21 H 0.000000 22 H 4.129301 0.000000 23 H 4.753666 2.254778 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): 1.1313630 0.6365050 0.5347479 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 445.1408609061 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) = -0.916629067506E-01 A.U. after 11 cycles Convg = 0.5625D-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=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.53D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.21D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=9.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 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 0.000433643 0.000003220 -0.000244925 2 8 0.000293893 0.000000079 -0.000114209 3 6 0.000433381 -0.000003115 -0.000244792 4 6 0.000765208 0.000002788 -0.000488041 5 6 0.000765436 -0.000002742 -0.000488178 6 1 0.000084603 -0.000002840 -0.000050457 7 1 0.000084659 0.000002851 -0.000050477 8 8 0.000439262 -0.000002889 -0.000227422 9 8 0.000439735 0.000003038 -0.000227641 10 6 -0.000780910 -0.000003378 0.000479341 11 6 -0.000576662 0.000005963 0.000334391 12 6 -0.000344078 -0.000002603 0.000161143 13 6 -0.000341471 0.000002793 0.000159390 14 6 -0.000577100 -0.000006122 0.000334654 15 6 -0.000781729 0.000003129 0.000479925 16 1 -0.000081456 0.000001077 0.000047927 17 1 -0.000048248 0.000000411 0.000027597 18 1 -0.000013179 0.000000599 0.000024265 19 1 -0.000012499 -0.000000937 0.000024428 20 1 -0.000048377 -0.000000427 0.000027687 21 1 -0.000081690 -0.000001138 0.000048023 22 1 -0.000025954 -0.000000913 -0.000006660 23 1 -0.000026465 0.000001157 -0.000005971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781729 RMS 0.000285810 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 11.90681 # 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 1.668372 -1.136229 -0.414536 2 8 0 2.185266 0.000211 0.239262 3 6 0 1.668244 1.136548 -0.414617 4 6 0 0.802718 0.674485 -1.545587 5 6 0 0.802802 -0.674344 -1.545544 6 1 0 0.289706 1.380242 -2.199309 7 1 0 0.289879 -1.380207 -2.199222 8 8 0 1.991737 2.223372 0.026946 9 8 0 1.991973 -2.222987 0.027114 10 6 0 -1.233872 -0.724068 1.587205 11 6 0 -1.922005 -1.409390 0.660691 12 6 0 -2.719256 -0.761422 -0.407501 13 6 0 -2.719112 0.760402 -0.408105 14 6 0 -1.922868 1.409063 0.660418 15 6 0 -1.234450 0.724342 1.587164 16 1 0 -0.652756 -1.230954 2.372745 17 1 0 -1.932807 -2.510732 0.653373 18 1 0 -2.337338 -1.129144 -1.400587 19 1 0 -2.335971 1.127295 -1.401037 20 1 0 -1.934520 2.510396 0.653014 21 1 0 -0.653966 1.231734 2.372843 22 1 0 -3.779786 1.126966 -0.323317 23 1 0 -3.779898 -1.127747 -0.321196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409300 0.000000 3 C 2.272777 1.409301 0.000000 4 C 2.303762 2.356219 1.497241 0.000000 5 C 1.497241 2.356218 2.303761 1.348828 0.000000 6 H 3.379166 3.382937 2.268233 1.090242 2.216303 7 H 2.268232 3.382935 3.379166 2.216304 1.090242 8 O 3.403879 2.241646 1.216887 2.507126 3.504719 9 O 1.216887 2.241647 3.403881 3.504719 2.507125 10 C 3.549629 3.745936 3.986410 3.989741 3.736928 11 C 3.757864 4.362826 4.530781 4.078518 3.582225 12 C 4.403613 5.005269 4.780429 3.970059 3.702379 13 C 4.779882 5.004987 4.403456 3.701963 3.969400 14 C 4.531120 4.363370 3.758464 3.582580 4.078741 15 C 3.986842 3.746420 3.550025 3.737201 3.990060 16 H 3.628436 3.757910 4.331454 4.593738 4.216806 17 H 3.999773 4.840955 5.235535 4.739633 3.961201 18 H 4.125296 4.941507 4.706398 3.624094 3.176214 19 H 4.704412 4.939887 4.123936 3.174477 3.621972 20 H 5.236255 4.841988 4.000900 3.961930 4.740164 21 H 4.332435 3.758996 3.629278 4.217410 4.594460 22 H 5.900238 6.096550 5.448804 4.764245 5.073329 23 H 5.449077 6.096687 5.900680 5.074204 4.765054 6 7 8 9 10 6 H 0.000000 7 H 2.760449 0.000000 8 O 2.926430 4.564859 0.000000 9 O 4.564859 2.926427 4.446360 0.000000 10 C 4.592069 4.133929 4.639652 3.884163 0.000000 11 C 4.566542 3.615576 5.377358 4.047541 1.342246 12 C 4.105015 3.556410 5.593854 4.951842 2.487290 13 C 3.556065 4.104185 4.951934 5.593241 2.896696 14 C 3.615847 4.566598 4.048274 5.377625 2.425675 15 C 4.134082 4.592323 3.884541 4.640077 1.448410 16 H 5.348856 4.670517 4.942518 3.671609 1.100773 17 H 5.311971 3.788894 6.181117 3.984834 2.133711 18 H 3.719722 2.757376 5.658455 4.688044 3.210705 19 H 2.755975 3.717494 4.687172 5.656422 3.683987 20 H 3.789482 5.312249 3.986206 6.181748 3.438804 21 H 4.670883 5.349473 3.672373 4.943536 2.186019 22 H 4.488236 5.134892 5.885174 6.682679 3.682133 23 H 5.136049 4.489299 6.683037 5.885183 3.207367 11 12 13 14 15 11 C 0.000000 12 C 1.482060 0.000000 13 C 2.546703 1.521824 0.000000 14 C 2.818453 2.546702 1.482061 0.000000 15 C 2.425675 2.896693 2.487291 1.342245 0.000000 16 H 2.138683 3.495805 3.996054 3.393367 2.186021 17 H 1.101419 2.191812 3.527793 3.919814 3.438804 18 H 2.121298 1.125744 2.168215 3.295758 3.684892 19 H 3.294975 2.168242 1.125754 2.121236 3.210150 20 H 3.919813 3.527789 2.191811 1.101419 2.133711 21 H 3.393366 3.996049 3.495805 2.138682 1.100773 22 H 3.294347 2.167446 1.125428 2.120250 3.207925 23 H 2.120186 1.125436 2.167470 3.293560 3.681220 16 17 18 19 20 16 H 0.000000 17 H 2.496519 0.000000 18 H 4.133548 2.508223 0.000000 19 H 4.757729 4.197425 2.256440 0.000000 20 H 4.312550 5.021128 4.198308 2.508636 0.000000 21 H 2.462688 4.312548 4.758809 4.133064 2.496518 22 H 4.754667 4.195009 2.886382 1.801689 2.504418 23 H 4.128800 2.504831 1.801684 2.887247 4.194114 21 22 23 21 H 0.000000 22 H 4.129287 0.000000 23 H 4.753573 2.254714 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): 1.1293285 0.6316575 0.5317733 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 444.6198761911 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) = -0.918404214013E-01 A.U. after 11 cycles Convg = 0.5183D-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=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.38D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-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 0.000411353 0.000003116 -0.000229270 2 8 0.000285632 0.000000077 -0.000111997 3 6 0.000411075 -0.000003017 -0.000229135 4 6 0.000716908 0.000002637 -0.000450600 5 6 0.000717149 -0.000002605 -0.000450740 6 1 0.000079063 -0.000002716 -0.000046319 7 1 0.000079122 0.000002726 -0.000046339 8 8 0.000422027 -0.000002643 -0.000216180 9 8 0.000422554 0.000002788 -0.000216412 10 6 -0.000736533 -0.000003392 0.000446038 11 6 -0.000545041 0.000005834 0.000311823 12 6 -0.000331002 -0.000002460 0.000153367 13 6 -0.000328130 0.000002684 0.000151433 14 6 -0.000545576 -0.000005989 0.000312145 15 6 -0.000737464 0.000003150 0.000446705 16 1 -0.000076655 0.000001035 0.000044379 17 1 -0.000045457 0.000000397 0.000025622 18 1 -0.000013519 0.000000516 0.000022858 19 1 -0.000012770 -0.000000893 0.000023047 20 1 -0.000045606 -0.000000412 0.000025726 21 1 -0.000076922 -0.000001101 0.000044488 22 1 -0.000024818 -0.000000863 -0.000005699 23 1 -0.000025390 0.000001132 -0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737464 RMS 0.000269215 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 12.16568 # 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 1.675501 -1.136223 -0.418421 2 8 0 2.189117 0.000212 0.237939 3 6 0 1.675368 1.136544 -0.418500 4 6 0 0.814924 0.674478 -1.553347 5 6 0 0.815012 -0.674336 -1.553307 6 1 0 0.305117 1.380266 -2.209535 7 1 0 0.305301 -1.380231 -2.209455 8 8 0 1.997247 2.223381 0.024178 9 8 0 1.997491 -2.222994 0.024342 10 6 0 -1.246473 -0.724064 1.594869 11 6 0 -1.931404 -1.409378 0.665998 12 6 0 -2.725032 -0.761418 -0.404878 13 6 0 -2.724834 0.760398 -0.405517 14 6 0 -1.932275 1.409049 0.665734 15 6 0 -1.247069 0.724333 1.594841 16 1 0 -0.668005 -1.230949 2.382340 17 1 0 -1.942107 -2.510711 0.658569 18 1 0 -2.339927 -1.129204 -1.396684 19 1 0 -2.338374 1.127286 -1.397142 20 1 0 -1.943852 2.510373 0.658236 21 1 0 -0.669266 1.231723 2.382475 22 1 0 -3.785799 1.126968 -0.324365 23 1 0 -3.785986 -1.127675 -0.322077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409289 0.000000 3 C 2.272767 1.409290 0.000000 4 C 2.303755 2.356214 1.497246 0.000000 5 C 1.497246 2.356213 2.303754 1.348814 0.000000 6 H 3.379166 3.382918 2.268214 1.090240 2.216308 7 H 2.268213 3.382916 3.379165 2.216308 1.090240 8 O 3.403874 2.241649 1.216876 2.507105 3.504698 9 O 1.216876 2.241649 3.403875 3.504698 2.507104 10 C 3.572275 3.764189 4.006579 4.014542 3.763404 11 C 3.776287 4.375942 4.546059 4.100032 3.606716 12 C 4.416486 5.014195 4.792281 3.988993 3.722685 13 C 4.791690 5.013864 4.416269 3.722202 3.988282 14 C 4.546411 4.376494 3.776892 3.607079 4.100271 15 C 4.007033 3.764692 3.572688 3.763694 4.014884 16 H 3.653117 3.778540 4.352141 4.617290 4.242461 17 H 4.016991 4.852698 5.248683 4.758069 3.983261 18 H 4.132882 4.945686 4.713072 3.637430 3.191406 19 H 4.710898 4.943881 4.131338 3.189471 3.635117 20 H 5.249435 4.853760 4.018149 3.984026 4.758637 21 H 4.353174 3.779683 3.654015 4.243117 4.618065 22 H 5.912417 6.106176 5.461986 4.783492 5.091410 23 H 5.462343 6.106357 5.912898 5.092362 4.784415 6 7 8 9 10 6 H 0.000000 7 H 2.760497 0.000000 8 O 2.926367 4.564846 0.000000 9 O 4.564846 2.926363 4.446376 0.000000 10 C 4.616182 4.160702 4.655774 3.903415 0.000000 11 C 4.588336 3.643066 5.389171 4.063238 1.342231 12 C 4.126185 3.580830 5.602949 4.962122 2.487271 13 C 3.580408 4.125313 4.962158 5.602300 2.896675 14 C 3.643340 4.588414 4.063973 5.389451 2.425652 15 C 4.160867 4.616461 3.903808 4.656219 1.448398 16 H 5.371288 4.696189 4.959526 3.694480 1.100758 17 H 5.330642 3.815021 6.191332 4.000682 2.133699 18 H 3.735562 2.778640 5.663017 4.693494 3.210790 19 H 2.777054 3.733164 4.692461 5.660805 3.684003 20 H 3.815641 5.330961 4.002082 6.191992 3.438779 21 H 4.696599 5.371956 3.695300 4.960590 2.186000 22 H 4.511498 5.155261 5.896374 6.692554 3.682113 23 H 5.156490 4.512716 6.692926 5.896467 3.207290 11 12 13 14 15 11 C 0.000000 12 C 1.482050 0.000000 13 C 2.546685 1.521817 0.000000 14 C 2.818427 2.546684 1.482051 0.000000 15 C 2.425652 2.896672 2.487272 1.342231 0.000000 16 H 2.138654 3.495769 3.996018 3.393333 2.186001 17 H 1.101411 2.191784 3.527761 3.919779 3.438779 18 H 2.121332 1.125723 2.168217 3.295827 3.684992 19 H 3.294971 2.168247 1.125734 2.121264 3.210184 20 H 3.919778 3.527757 2.191783 1.101410 2.133699 21 H 3.393331 3.996013 3.495770 2.138653 1.100758 22 H 3.294336 2.167420 1.125436 2.120240 3.207899 23 H 2.120171 1.125444 2.167447 3.293476 3.681115 16 17 18 19 20 16 H 0.000000 17 H 2.496501 0.000000 18 H 4.133606 2.508164 0.000000 19 H 4.757719 4.197380 2.256491 0.000000 20 H 4.312518 5.021084 4.198344 2.508616 0.000000 21 H 2.462673 4.312516 4.758900 4.133078 2.496500 22 H 4.754647 4.195005 2.886300 1.801634 2.504413 23 H 4.128721 2.504864 1.801630 2.887246 4.194027 21 22 23 21 H 0.000000 22 H 4.129254 0.000000 23 H 4.753452 2.254644 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): 1.1273711 0.6268323 0.5287797 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 444.1011094214 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) = -0.920073676930E-01 A.U. after 11 cycles Convg = 0.5564D-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=3.66D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.27D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.95D-06 Max=4.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.40D-07 Max=8.11D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.94D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.36 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 0.000390032 0.000003050 -0.000214248 2 8 0.000277527 0.000000073 -0.000109333 3 6 0.000389728 -0.000002955 -0.000214111 4 6 0.000671308 0.000002498 -0.000415525 5 6 0.000671566 -0.000002481 -0.000415671 6 1 0.000073834 -0.000002597 -0.000042464 7 1 0.000073897 0.000002607 -0.000042484 8 8 0.000404869 -0.000002419 -0.000204697 9 8 0.000405451 0.000002560 -0.000204942 10 6 -0.000692998 -0.000003353 0.000413549 11 6 -0.000514949 0.000005633 0.000290276 12 6 -0.000319282 -0.000002298 0.000146295 13 6 -0.000316104 0.000002563 0.000144156 14 6 -0.000515591 -0.000005787 0.000290661 15 6 -0.000694065 0.000003117 0.000414317 16 1 -0.000071893 0.000000984 0.000040934 17 1 -0.000042828 0.000000381 0.000023761 18 1 -0.000013919 0.000000432 0.000021488 19 1 -0.000013092 -0.000000852 0.000021707 20 1 -0.000043002 -0.000000395 0.000023884 21 1 -0.000072196 -0.000001056 0.000041054 22 1 -0.000023825 -0.000000804 -0.000004727 23 1 -0.000024467 0.000001099 -0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694065 RMS 0.000253332 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 12.42455 # 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 1.682694 -1.136218 -0.422281 2 8 0 2.193096 0.000213 0.236566 3 6 0 1.682555 1.136540 -0.422357 4 6 0 0.827085 0.674471 -1.560964 5 6 0 0.827178 -0.674330 -1.560926 6 1 0 0.320422 1.380290 -2.219547 7 1 0 0.320619 -1.380257 -2.219473 8 8 0 2.002869 2.223391 0.021393 9 8 0 2.003121 -2.223001 0.021553 10 6 0 -1.259076 -0.724061 1.602423 11 6 0 -1.940854 -1.409366 0.671249 12 6 0 -2.730969 -0.761414 -0.402213 13 6 0 -2.730708 0.760395 -0.402894 14 6 0 -1.941737 1.409035 0.670995 15 6 0 -1.259692 0.724325 1.602411 16 1 0 -0.683191 -1.230946 2.391765 17 1 0 -1.951435 -2.510691 0.663692 18 1 0 -2.342809 -1.129274 -1.392775 19 1 0 -2.341037 1.127273 -1.393241 20 1 0 -1.953221 2.510351 0.663392 21 1 0 -0.684513 1.231713 2.391944 22 1 0 -3.791942 1.126975 -0.325271 23 1 0 -3.792216 -1.127594 -0.322784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409278 0.000000 3 C 2.272757 1.409280 0.000000 4 C 2.303749 2.356209 1.497251 0.000000 5 C 1.497251 2.356208 2.303748 1.348801 0.000000 6 H 3.379165 3.382899 2.268195 1.090238 2.216314 7 H 2.268193 3.382897 3.379165 2.216314 1.090238 8 O 3.403869 2.241652 1.216865 2.507085 3.504678 9 O 1.216866 2.241652 3.403871 3.504678 2.507084 10 C 3.594900 3.782543 4.026755 4.039180 3.789684 11 C 3.794802 4.389238 4.561436 4.121485 3.631100 12 C 4.429594 5.023399 4.804355 4.008019 3.743075 13 C 4.803710 5.023011 4.429306 3.742513 4.007247 14 C 4.561805 4.389801 3.795414 3.631474 4.121744 15 C 4.027237 3.783070 3.595334 3.789995 4.039550 16 H 3.677668 3.799166 4.372759 4.640648 4.267880 17 H 4.034280 4.864588 5.261908 4.776456 4.005227 18 H 4.140843 4.950246 4.720082 3.651029 3.206878 19 H 4.717686 4.948222 4.139081 3.204709 3.648490 20 H 5.262701 4.865688 4.035477 4.006035 4.777070 21 H 4.373857 3.800379 3.678635 4.268597 4.641485 22 H 5.924786 6.116039 5.475365 4.802822 5.109580 23 H 5.475821 6.116272 5.925313 5.110623 4.803878 6 7 8 9 10 6 H 0.000000 7 H 2.760547 0.000000 8 O 2.926304 4.564835 0.000000 9 O 4.564835 2.926300 4.446392 0.000000 10 C 4.640104 4.187233 4.671981 3.922741 0.000000 11 C 4.610017 3.670338 5.401128 4.079099 1.342218 12 C 4.147359 3.605217 5.612283 4.972668 2.487254 13 C 3.604704 4.146438 4.972638 5.611591 2.896655 14 C 3.670616 4.610120 4.079838 5.401423 2.425631 15 C 4.187411 4.640414 3.923152 4.672451 1.448386 16 H 5.393514 4.721593 4.976547 3.717304 1.100743 17 H 5.349219 3.840931 6.201661 4.016668 2.133689 18 H 3.751568 2.800049 5.667905 4.699328 3.210902 19 H 2.798243 3.748970 4.698104 5.665483 3.684031 20 H 3.841591 5.349587 4.018104 6.202356 3.438755 21 H 4.722056 5.394241 3.718193 4.977668 2.185981 22 H 4.534753 5.175651 5.907803 6.702640 3.682085 23 H 5.176967 4.536153 6.703027 5.907996 3.207189 11 12 13 14 15 11 C 0.000000 12 C 1.482040 0.000000 13 C 2.546668 1.521809 0.000000 14 C 2.818401 2.546666 1.482041 0.000000 15 C 2.425630 2.896652 2.487255 1.342218 0.000000 16 H 2.138627 3.495735 3.995984 3.393300 2.185982 17 H 1.101402 2.191757 3.527730 3.919745 3.438755 18 H 2.121372 1.125701 2.168220 3.295909 3.685120 19 H 3.294966 2.168253 1.125713 2.121297 3.210234 20 H 3.919744 3.527726 2.191757 1.101402 2.133688 21 H 3.393299 3.995978 3.495736 2.138626 1.100743 22 H 3.294329 2.167393 1.125443 2.120226 3.207861 23 H 2.120151 1.125452 2.167423 3.293381 3.680986 16 17 18 19 20 16 H 0.000000 17 H 2.496483 0.000000 18 H 4.133693 2.508096 0.000000 19 H 4.757722 4.197326 2.256547 0.000000 20 H 4.312488 5.021042 4.198389 2.508594 0.000000 21 H 2.462659 4.312486 4.759023 4.133110 2.496482 22 H 4.754619 4.195012 2.886210 1.801578 2.504412 23 H 4.128619 2.504908 1.801573 2.887252 4.193935 21 22 23 21 H 0.000000 22 H 4.129205 0.000000 23 H 4.753303 2.254571 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): 1.1254926 0.6220280 0.5257665 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 443.5844454639 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) = -0.921642247238E-01 A.U. after 11 cycles Convg = 0.5212D-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=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.44D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.96D-06 Max=4.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=7.94D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.55D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.40 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 0.000369691 0.000002921 -0.000199878 2 8 0.000269517 0.000000076 -0.000106225 3 6 0.000369361 -0.000002834 -0.000199724 4 6 0.000628362 0.000002362 -0.000382761 5 6 0.000628645 -0.000002362 -0.000382915 6 1 0.000068918 -0.000002485 -0.000038882 7 1 0.000068987 0.000002494 -0.000038901 8 8 0.000387848 -0.000002262 -0.000193117 9 8 0.000388491 0.000002399 -0.000193374 10 6 -0.000650474 -0.000003259 0.000382031 11 6 -0.000486332 0.000005369 0.000269741 12 6 -0.000308814 -0.000002113 0.000139878 13 6 -0.000305279 0.000002424 0.000137504 14 6 -0.000487101 -0.000005520 0.000270203 15 6 -0.000651695 0.000003028 0.000382912 16 1 -0.000067189 0.000000923 0.000037605 17 1 -0.000040350 0.000000360 0.000022009 18 1 -0.000014374 0.000000344 0.000020151 19 1 -0.000013454 -0.000000817 0.000020404 20 1 -0.000040554 -0.000000373 0.000022151 21 1 -0.000067536 -0.000001003 0.000037740 22 1 -0.000022973 -0.000000733 -0.000003749 23 1 -0.000023696 0.000001061 -0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651695 RMS 0.000238176 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 12.68342 # 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 1.689955 -1.136212 -0.426113 2 8 0 2.197209 0.000215 0.235147 3 6 0 1.689809 1.136536 -0.426185 4 6 0 0.839207 0.674465 -1.568438 5 6 0 0.839306 -0.674324 -1.568403 6 1 0 0.335630 1.380315 -2.229346 7 1 0 0.335841 -1.380283 -2.229280 8 8 0 2.008602 2.223400 0.018600 9 8 0 2.008864 -2.223009 0.018756 10 6 0 -1.271659 -0.724058 1.609847 11 6 0 -1.950362 -1.409354 0.676439 12 6 0 -2.737094 -0.761409 -0.399496 13 6 0 -2.736757 0.760392 -0.400228 14 6 0 -1.951260 1.409021 0.676198 15 6 0 -1.272302 0.724317 1.609854 16 1 0 -0.698277 -1.230944 2.400987 17 1 0 -1.960800 -2.510672 0.668742 18 1 0 -2.346029 -1.129353 -1.388858 19 1 0 -2.343994 1.127254 -1.389333 20 1 0 -1.962635 2.510329 0.668481 21 1 0 -0.699674 1.231703 2.401219 22 1 0 -3.798237 1.126988 -0.326012 23 1 0 -3.798616 -1.127503 -0.323287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409268 0.000000 3 C 2.272748 1.409270 0.000000 4 C 2.303743 2.356204 1.497255 0.000000 5 C 1.497255 2.356203 2.303742 1.348789 0.000000 6 H 3.379165 3.382881 2.268175 1.090236 2.216321 7 H 2.268173 3.382878 3.379165 2.216321 1.090236 8 O 3.403865 2.241655 1.216855 2.507064 3.504659 9 O 1.216856 2.241656 3.403867 3.504659 2.507063 10 C 3.617480 3.800976 4.046916 4.063633 3.815746 11 C 3.813415 4.402723 4.576918 4.142882 3.655384 12 C 4.442966 5.032910 4.816677 4.027169 3.763584 13 C 4.815970 5.032454 4.442595 3.762927 4.026323 14 C 4.577308 4.403301 3.814037 3.655772 4.143165 15 C 4.047431 3.801533 3.617939 3.816083 4.064038 16 H 3.702043 3.819746 4.393270 4.663772 4.293023 17 H 4.051649 4.876638 5.275219 4.794800 4.027106 18 H 4.149228 4.955232 4.727471 3.664934 3.222677 19 H 4.724809 4.952947 4.147205 3.220228 3.662124 20 H 5.276061 4.877782 4.052895 4.027968 4.795471 21 H 4.394446 3.821043 3.703094 4.293815 4.664686 22 H 5.937369 6.126165 5.488969 4.822270 5.127872 23 H 5.489541 6.126460 5.937952 5.129024 4.823485 6 7 8 9 10 6 H 0.000000 7 H 2.760599 0.000000 8 O 2.926241 4.564825 0.000000 9 O 4.564824 2.926236 4.446409 0.000000 10 C 4.663815 4.213500 4.688250 3.942113 0.000000 11 C 4.631587 3.697401 5.413229 4.095125 1.342206 12 C 4.168569 3.629606 5.621878 4.983505 2.487237 13 C 3.628986 4.167587 4.983397 5.621135 2.896637 14 C 3.697685 4.631722 4.095870 5.413543 2.425610 15 C 4.213696 4.664163 3.942546 4.688750 1.448375 16 H 5.415499 4.746691 4.993542 3.740031 1.100729 17 H 5.367707 3.866635 6.212107 4.032798 2.133678 18 H 3.767778 2.821649 5.673156 4.705587 3.211038 19 H 2.819583 3.764940 4.704137 5.670481 3.684066 20 H 3.867345 5.368136 4.034278 6.212845 3.438732 21 H 4.747218 5.416298 3.741002 4.994732 2.185964 22 H 4.558038 5.196099 5.919481 6.712956 3.682053 23 H 5.197519 4.559653 6.713361 5.919793 3.207068 11 12 13 14 15 11 C 0.000000 12 C 1.482031 0.000000 13 C 2.546651 1.521802 0.000000 14 C 2.818375 2.546649 1.482032 0.000000 15 C 2.425609 2.896633 2.487239 1.342205 0.000000 16 H 2.138600 3.495703 3.995951 3.393270 2.185965 17 H 1.101394 2.191731 3.527700 3.919712 3.438731 18 H 2.121416 1.125678 2.168224 3.296004 3.685275 19 H 3.294958 2.168261 1.125691 2.121333 3.210297 20 H 3.919710 3.527695 2.191730 1.101394 2.133678 21 H 3.393268 3.995945 3.495704 2.138599 1.100728 22 H 3.294326 2.167365 1.125451 2.120211 3.207814 23 H 2.120127 1.125461 2.167398 3.293274 3.680833 16 17 18 19 20 16 H 0.000000 17 H 2.496465 0.000000 18 H 4.133803 2.508019 0.000000 19 H 4.757732 4.197263 2.256609 0.000000 20 H 4.312459 5.021001 4.198443 2.508572 0.000000 21 H 2.462648 4.312457 4.759176 4.133157 2.496465 22 H 4.754590 4.195031 2.886110 1.801520 2.504413 23 H 4.128495 2.504964 1.801514 2.887267 4.193835 21 22 23 21 H 0.000000 22 H 4.129146 0.000000 23 H 4.753128 2.254493 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): 1.1236950 0.6172440 0.5227332 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 443.0697819439 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) = -0.923114785104E-01 A.U. after 11 cycles Convg = 0.5094D-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=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.97D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.44D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.06D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=7.91D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.43 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 0.000350308 0.000002780 -0.000186154 2 8 0.000261546 0.000000076 -0.000102724 3 6 0.000349947 -0.000002698 -0.000186000 4 6 0.000588038 0.000002234 -0.000352237 5 6 0.000588342 -0.000002252 -0.000352401 6 1 0.000064311 -0.000002379 -0.000035562 7 1 0.000064384 0.000002387 -0.000035582 8 8 0.000371050 -0.000002143 -0.000181547 9 8 0.000371763 0.000002278 -0.000181825 10 6 -0.000609093 -0.000003112 0.000351607 11 6 -0.000459150 0.000005042 0.000250208 12 6 -0.000299505 -0.000001908 0.000134073 13 6 -0.000295550 0.000002270 0.000131417 14 6 -0.000460075 -0.000005195 0.000250759 15 6 -0.000610492 0.000002886 0.000352617 16 1 -0.000062566 0.000000853 0.000034410 17 1 -0.000038016 0.000000336 0.000020358 18 1 -0.000014873 0.000000251 0.000018844 19 1 -0.000013844 -0.000000783 0.000019138 20 1 -0.000038252 -0.000000348 0.000020523 21 1 -0.000062961 -0.000000941 0.000034560 22 1 -0.000022248 -0.000000653 -0.000002774 23 1 -0.000023066 0.000001019 -0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610492 RMS 0.000223754 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 12.94229 # 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 1.697289 -1.136207 -0.429912 2 8 0 2.201460 0.000216 0.233686 3 6 0 1.697134 1.136533 -0.429981 4 6 0 0.851298 0.674459 -1.575771 5 6 0 0.851404 -0.674318 -1.575740 6 1 0 0.350747 1.380340 -2.238938 7 1 0 0.350975 -1.380310 -2.238881 8 8 0 2.014444 2.223409 0.015806 9 8 0 2.014719 -2.223016 0.015957 10 6 0 -1.284204 -0.724055 1.617119 11 6 0 -1.959930 -1.409342 0.681564 12 6 0 -2.743432 -0.761405 -0.396717 13 6 0 -2.743006 0.760390 -0.397509 14 6 0 -1.960847 1.409008 0.681340 15 6 0 -1.284879 0.724309 1.617149 16 1 0 -0.713224 -1.230944 2.409974 17 1 0 -1.970206 -2.510653 0.673715 18 1 0 -2.349633 -1.129444 -1.384930 19 1 0 -2.347283 1.127228 -1.385417 20 1 0 -1.972104 2.510308 0.673504 21 1 0 -0.714712 1.231694 2.410271 22 1 0 -3.804709 1.127011 -0.326563 23 1 0 -3.805213 -1.127400 -0.323553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409259 0.000000 3 C 2.272740 1.409260 0.000000 4 C 2.303737 2.356200 1.497259 0.000000 5 C 1.497259 2.356199 2.303737 1.348778 0.000000 6 H 3.379166 3.382862 2.268155 1.090234 2.216329 7 H 2.268153 3.382860 3.379166 2.216330 1.090234 8 O 3.403862 2.241659 1.216845 2.507044 3.504641 9 O 1.216846 2.241660 3.403864 3.504641 2.507043 10 C 3.639987 3.819464 4.067036 4.087879 3.841567 11 C 3.832131 4.416403 4.592508 4.164227 3.679576 12 C 4.456633 5.042761 4.829276 4.046475 3.784247 13 C 4.828493 5.042223 4.456163 3.783478 4.045541 14 C 4.592924 4.417000 3.832767 3.679982 4.164542 15 C 4.067592 3.820057 3.640477 3.841936 4.088325 16 H 3.726191 3.840230 4.413628 4.686624 4.317847 17 H 4.069105 4.888853 5.288619 4.813108 4.048908 18 H 4.158086 4.960696 4.735283 3.679191 3.238855 19 H 4.732303 4.958096 4.155750 3.236071 3.676056 20 H 5.289522 4.890055 4.070412 4.049837 4.813849 21 H 4.414900 3.841630 3.727344 4.318730 4.687631 22 H 5.950195 6.136580 5.502824 4.841872 5.146321 23 H 5.503536 6.136949 5.950844 5.147605 4.843277 6 7 8 9 10 6 H 0.000000 7 H 2.760651 0.000000 8 O 2.926179 4.564815 0.000000 9 O 4.564815 2.926174 4.446425 0.000000 10 C 4.687294 4.239483 4.704555 3.961501 0.000000 11 C 4.653052 3.724261 5.425474 4.111317 1.342195 12 C 4.189845 3.654034 5.631756 4.994658 2.487222 13 C 3.653288 4.188791 4.994456 5.630951 2.896620 14 C 3.724555 4.653225 4.112071 5.425813 2.425590 15 C 4.239701 4.687687 3.961962 4.705091 1.448364 16 H 5.437207 4.771444 5.010466 3.762605 1.100715 17 H 5.386112 3.892142 6.222671 4.049075 2.133668 18 H 3.784230 2.843492 5.678808 4.712319 3.211196 19 H 2.841114 3.781104 4.710595 5.675830 3.684102 20 H 3.892915 5.386613 4.050611 6.223462 3.438710 21 H 4.772049 5.438094 3.763677 5.011741 2.185947 22 H 4.581394 5.216640 5.931430 6.723522 3.682023 23 H 5.218186 4.583267 6.723949 5.931883 3.206926 11 12 13 14 15 11 C 0.000000 12 C 1.482022 0.000000 13 C 2.546634 1.521795 0.000000 14 C 2.818350 2.546632 1.482023 0.000000 15 C 2.425589 2.896615 2.487224 1.342194 0.000000 16 H 2.138574 3.495672 3.995921 3.393240 2.185949 17 H 1.101387 2.191705 3.527671 3.919679 3.438709 18 H 2.121464 1.125654 2.168229 3.296114 3.685456 19 H 3.294942 2.168271 1.125669 2.121372 3.210366 20 H 3.919678 3.527666 2.191705 1.101386 2.133668 21 H 3.393238 3.995914 3.495673 2.138573 1.100714 22 H 3.294332 2.167336 1.125459 2.120193 3.207761 23 H 2.120099 1.125470 2.167372 3.293153 3.680657 16 17 18 19 20 16 H 0.000000 17 H 2.496448 0.000000 18 H 4.133937 2.507932 0.000000 19 H 4.757743 4.197189 2.256674 0.000000 20 H 4.312432 5.020962 4.198509 2.508551 0.000000 21 H 2.462638 4.312430 4.759359 4.133213 2.496448 22 H 4.754562 4.195064 2.885998 1.801461 2.504413 23 H 4.128351 2.505031 1.801455 2.887293 4.193725 21 22 23 21 H 0.000000 22 H 4.129080 0.000000 23 H 4.752926 2.254413 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): 1.1219799 0.6124794 0.5196796 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 442.5570343366 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) = -0.924496190313E-01 A.U. after 11 cycles Convg = 0.4846D-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=3.66D-02 Max=4.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.34D-05 Max=1.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.98D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.46D-07 Max=7.88D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.98D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.49D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.47 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 0.000331866 0.000002640 -0.000173095 2 8 0.000253581 0.000000075 -0.000098866 3 6 0.000331467 -0.000002562 -0.000172929 4 6 0.000550274 0.000002115 -0.000323875 5 6 0.000550603 -0.000002153 -0.000324048 6 1 0.000060004 -0.000002279 -0.000032493 7 1 0.000060084 0.000002287 -0.000032514 8 8 0.000354544 -0.000002048 -0.000170097 9 8 0.000355336 0.000002180 -0.000170393 10 6 -0.000568976 -0.000002921 0.000322375 11 6 -0.000433362 0.000004657 0.000231662 12 6 -0.000291263 -0.000001681 0.000128836 13 6 -0.000286808 0.000002101 0.000125845 14 6 -0.000434468 -0.000004812 0.000232321 15 6 -0.000570582 0.000002698 0.000323536 16 1 -0.000058037 0.000000774 0.000031358 17 1 -0.000035813 0.000000308 0.000018804 18 1 -0.000015409 0.000000153 0.000017565 19 1 -0.000014251 -0.000000754 0.000017905 20 1 -0.000036089 -0.000000319 0.000018995 21 1 -0.000058493 -0.000000871 0.000031528 22 1 -0.000021640 -0.000000562 -0.000001811 23 1 -0.000022568 0.000000974 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570582 RMS 0.000210070 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 13.20116 # 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 1.704698 -1.136203 -0.433675 2 8 0 2.205851 0.000218 0.232191 3 6 0 1.704534 1.136530 -0.433741 4 6 0 0.863364 0.674454 -1.582964 5 6 0 0.863478 -0.674314 -1.582937 6 1 0 0.365782 1.380365 -2.248328 7 1 0 0.366029 -1.380338 -2.248280 8 8 0 2.020396 2.223419 0.013019 9 8 0 2.020684 -2.223023 0.013165 10 6 0 -1.296688 -0.724053 1.624218 11 6 0 -1.969562 -1.409331 0.686618 12 6 0 -2.750013 -0.761400 -0.393864 13 6 0 -2.749479 0.760388 -0.394728 14 6 0 -1.970503 1.408995 0.686415 15 6 0 -1.297402 0.724301 1.624278 16 1 0 -0.727991 -1.230944 2.418691 17 1 0 -1.979660 -2.510635 0.678609 18 1 0 -2.353672 -1.129549 -1.380992 19 1 0 -2.350942 1.127191 -1.381492 20 1 0 -1.981636 2.510288 0.678459 21 1 0 -0.729590 1.231684 2.419069 22 1 0 -3.811382 1.127046 -0.326900 23 1 0 -3.812035 -1.127283 -0.323545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409250 0.000000 3 C 2.272732 1.409251 0.000000 4 C 2.303732 2.356195 1.497263 0.000000 5 C 1.497262 2.356194 2.303732 1.348767 0.000000 6 H 3.379167 3.382844 2.268135 1.090233 2.216337 7 H 2.268132 3.382841 3.379167 2.216338 1.090232 8 O 3.403859 2.241663 1.216836 2.507025 3.504624 9 O 1.216837 2.241664 3.403861 3.504624 2.507024 10 C 3.662391 3.837980 4.087089 4.111893 3.867122 11 C 3.850953 4.430283 4.608209 4.185526 3.703680 12 C 4.470628 5.052979 4.842181 4.065972 3.805101 13 C 4.841308 5.052344 4.470037 3.804198 4.064931 14 C 4.608658 4.430903 3.851607 3.704110 4.185878 15 C 4.087695 3.838618 3.662921 3.867531 4.112390 16 H 3.750059 3.860566 4.433788 4.709161 4.342308 17 H 4.086653 4.901242 5.302114 4.831385 4.070638 18 H 4.167471 4.966687 4.743567 3.693851 3.255468 19 H 4.740202 4.963709 4.164757 3.252280 3.690324 20 H 5.303093 4.902515 4.088037 4.071651 4.832212 21 H 4.435177 3.862093 3.751338 4.343302 4.710281 22 H 5.963290 6.147310 5.516958 4.861665 5.164963 23 H 5.517839 6.147768 5.964019 5.166405 4.863298 6 7 8 9 10 6 H 0.000000 7 H 2.760703 0.000000 8 O 2.926119 4.564807 0.000000 9 O 4.564806 2.926112 4.446441 0.000000 10 C 4.710520 4.265159 4.720868 3.980874 0.000000 11 C 4.674414 3.750927 5.437864 4.127674 1.342184 12 C 4.211220 3.678541 5.641941 5.006153 2.487208 13 C 3.677643 4.210078 5.005839 5.641061 2.896603 14 C 3.751235 4.674633 4.128440 5.438234 2.425571 15 C 4.265404 4.710967 3.981368 4.721451 1.448354 16 H 5.458602 4.795813 5.027277 3.784969 1.100701 17 H 5.404437 3.917462 6.233355 4.065500 2.133659 18 H 3.800970 2.865634 5.684903 4.719571 3.211375 19 H 2.862882 3.797494 4.717517 5.681559 3.684135 20 H 3.918313 5.405026 4.067107 6.234213 3.438688 21 H 4.796513 5.459596 3.786164 5.028656 2.185932 22 H 4.604862 5.237312 5.943669 6.734360 3.681999 23 H 5.239012 4.607045 6.734814 5.944294 3.206765 11 12 13 14 15 11 C 0.000000 12 C 1.482013 0.000000 13 C 2.546618 1.521788 0.000000 14 C 2.818326 2.546616 1.482014 0.000000 15 C 2.425570 2.896598 2.487210 1.342183 0.000000 16 H 2.138550 3.495642 3.995891 3.393213 2.185933 17 H 1.101379 2.191681 3.527643 3.919648 3.438688 18 H 2.121516 1.125630 2.168234 3.296239 3.685663 19 H 3.294917 2.168281 1.125646 2.121411 3.210439 20 H 3.919646 3.527637 2.191681 1.101379 2.133659 21 H 3.393210 3.995884 3.495644 2.138549 1.100701 22 H 3.294348 2.167306 1.125467 2.120174 3.207708 23 H 2.120068 1.125480 2.167347 3.293017 3.680455 16 17 18 19 20 16 H 0.000000 17 H 2.496431 0.000000 18 H 4.134091 2.507835 0.000000 19 H 4.757748 4.197100 2.256742 0.000000 20 H 4.312407 5.020924 4.198591 2.508534 0.000000 21 H 2.462629 4.312404 4.759572 4.133275 2.496431 22 H 4.754544 4.195114 2.885871 1.801402 2.504412 23 H 4.128187 2.505109 1.801394 2.887334 4.193602 21 22 23 21 H 0.000000 22 H 4.129011 0.000000 23 H 4.752696 2.254332 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): 1.1203492 0.6077339 0.5166056 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 442.0461413386 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) = -0.925791373328E-01 A.U. after 11 cycles Convg = 0.4721D-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=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.34D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.37D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.50 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 0.000314342 0.000002494 -0.000160700 2 8 0.000245592 0.000000074 -0.000094698 3 6 0.000313898 -0.000002419 -0.000160518 4 6 0.000514996 0.000002005 -0.000297586 5 6 0.000515357 -0.000002063 -0.000297774 6 1 0.000055989 -0.000002186 -0.000029665 7 1 0.000056077 0.000002193 -0.000029686 8 8 0.000338397 -0.000001978 -0.000158849 9 8 0.000339278 0.000002109 -0.000159164 10 6 -0.000530208 -0.000002683 0.000294401 11 6 -0.000408930 0.000004221 0.000214093 12 6 -0.000283996 -0.000001437 0.000124123 13 6 -0.000278948 0.000001922 0.000120740 14 6 -0.000410243 -0.000004377 0.000214871 15 6 -0.000532073 0.000002459 0.000295748 16 1 -0.000053620 0.000000686 0.000028456 17 1 -0.000033736 0.000000276 0.000017341 18 1 -0.000015977 0.000000047 0.000016317 19 1 -0.000014664 -0.000000730 0.000016707 20 1 -0.000034059 -0.000000286 0.000017564 21 1 -0.000054146 -0.000000794 0.000028651 22 1 -0.000021136 -0.000000462 -0.000000869 23 1 -0.000022192 0.000000929 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532073 RMS 0.000197125 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 13.46003 # 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 1.712185 -1.136199 -0.437399 2 8 0 2.210385 0.000219 0.230667 3 6 0 1.712010 1.136527 -0.437459 4 6 0 0.875413 0.674448 -1.590019 5 6 0 0.875536 -0.674310 -1.589997 6 1 0 0.380745 1.380389 -2.257518 7 1 0 0.381015 -1.380366 -2.257482 8 8 0 2.026453 2.223428 0.010247 9 8 0 2.026759 -2.223029 0.010387 10 6 0 -1.309087 -0.724052 1.631122 11 6 0 -1.979259 -1.409320 0.691596 12 6 0 -2.756866 -0.761395 -0.390926 13 6 0 -2.756200 0.760386 -0.391879 14 6 0 -1.980230 1.408982 0.691420 15 6 0 -1.309850 0.724292 1.631217 16 1 0 -0.742532 -1.230946 2.427104 17 1 0 -1.989164 -2.510618 0.683418 18 1 0 -2.358200 -1.129670 -1.377041 19 1 0 -2.355008 1.127140 -1.377557 20 1 0 -1.991237 2.510269 0.683345 21 1 0 -0.744269 1.231675 2.427580 22 1 0 -3.818278 1.127097 -0.326999 23 1 0 -3.819113 -1.127149 -0.323224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409241 0.000000 3 C 2.272726 1.409243 0.000000 4 C 2.303728 2.356190 1.497266 0.000000 5 C 1.497266 2.356189 2.303728 1.348758 0.000000 6 H 3.379169 3.382827 2.268115 1.090231 2.216346 7 H 2.268112 3.382824 3.379169 2.216348 1.090231 8 O 3.403857 2.241667 1.216827 2.507007 3.504607 9 O 1.216828 2.241668 3.403858 3.504607 2.507005 10 C 3.684661 3.856491 4.107044 4.135648 3.892384 11 C 3.869881 4.444364 4.624021 4.206781 3.727701 12 C 4.484981 5.063597 4.855422 4.085697 3.826186 13 C 4.854438 5.062844 4.484246 3.825119 4.084525 14 C 4.624511 4.445015 3.870560 3.728163 4.207180 15 C 4.107712 3.857185 3.685240 3.892842 4.136208 16 H 3.773591 3.880698 4.453698 4.731336 4.366358 17 H 4.104295 4.913806 5.315705 4.849635 4.092303 18 H 4.177440 4.973263 4.752376 3.708969 3.272576 19 H 4.748542 4.969823 4.174267 3.268896 3.704965 20 H 5.316777 4.915169 4.105777 4.093421 4.850568 21 H 4.455233 3.882382 3.775024 4.367490 4.732596 22 H 5.976681 6.158378 5.531399 4.881685 5.183833 23 H 5.532483 6.158944 5.977507 5.185469 4.883595 6 7 8 9 10 6 H 0.000000 7 H 2.760756 0.000000 8 O 2.926060 4.564799 0.000000 9 O 4.564798 2.926053 4.446457 0.000000 10 C 4.733469 4.290505 4.737162 4.000198 0.000000 11 C 4.695676 3.777405 5.450396 4.144194 1.342174 12 C 4.232731 3.703168 5.652455 5.018017 2.487195 13 C 3.702086 4.231479 5.017566 5.651485 2.896588 14 C 3.777732 4.695952 4.144977 5.450805 2.425553 15 C 4.290785 4.733983 4.000733 4.737800 1.448345 16 H 5.479645 4.819754 5.043924 3.807062 1.100688 17 H 5.422685 3.942602 6.244159 4.082072 2.133650 18 H 3.818044 2.888135 5.691487 4.727394 3.211574 19 H 2.884928 3.814141 4.724939 5.687697 3.684156 20 H 3.943552 5.423383 4.083769 6.245099 3.438668 21 H 4.820572 5.480769 3.808408 5.045433 2.185917 22 H 4.628484 5.258155 5.956220 6.745490 3.681987 23 H 5.260043 4.631041 6.745977 5.957051 3.206584 11 12 13 14 15 11 C 0.000000 12 C 1.482004 0.000000 13 C 2.546602 1.521781 0.000000 14 C 2.818302 2.546600 1.482006 0.000000 15 C 2.425551 2.896582 2.487197 1.342173 0.000000 16 H 2.138527 3.495614 3.995863 3.393186 2.185919 17 H 1.101372 2.191658 3.527616 3.919618 3.438667 18 H 2.121571 1.125604 2.168240 3.296384 3.685897 19 H 3.294877 2.168293 1.125622 2.121452 3.210508 20 H 3.919616 3.527610 2.191658 1.101371 2.133650 21 H 3.393184 3.995855 3.495615 2.138525 1.100687 22 H 3.294380 2.167275 1.125476 2.120155 3.207659 23 H 2.120034 1.125490 2.167322 3.292863 3.680228 16 17 18 19 20 16 H 0.000000 17 H 2.496415 0.000000 18 H 4.134267 2.507728 0.000000 19 H 4.757740 4.196992 2.256812 0.000000 20 H 4.312382 5.020887 4.198691 2.508524 0.000000 21 H 2.462622 4.312380 4.759818 4.133337 2.496414 22 H 4.754541 4.195184 2.885726 1.801342 2.504404 23 H 4.128005 2.505200 1.801334 2.887393 4.193461 21 22 23 21 H 0.000000 22 H 4.128943 0.000000 23 H 4.752435 2.254249 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): 1.1188045 0.6030074 0.5135115 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 441.5370713562 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) = -0.927005226883E-01 A.U. after 11 cycles Convg = 0.4419D-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=3.66D-02 Max=4.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.31D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.37D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.01D-06 Max=3.57D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.50D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.07D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.54 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 0.000297710 0.000002346 -0.000148968 2 8 0.000237566 0.000000077 -0.000090267 3 6 0.000297218 -0.000002277 -0.000148773 4 6 0.000482118 0.000001900 -0.000273277 5 6 0.000482521 -0.000001983 -0.000273483 6 1 0.000052258 -0.000002099 -0.000027062 7 1 0.000052354 0.000002107 -0.000027084 8 8 0.000322662 -0.000001930 -0.000147869 9 8 0.000323649 0.000002059 -0.000148213 10 6 -0.000492873 -0.000002413 0.000267738 11 6 -0.000385807 0.000003742 0.000197477 12 6 -0.000277619 -0.000001172 0.000119902 13 6 -0.000271860 0.000001733 0.000116045 14 6 -0.000387368 -0.000003903 0.000198405 15 6 -0.000495044 0.000002188 0.000269306 16 1 -0.000049329 0.000000590 0.000025708 17 1 -0.000031777 0.000000242 0.000015964 18 1 -0.000016570 -0.000000068 0.000015101 19 1 -0.000015069 -0.000000712 0.000015545 20 1 -0.000032158 -0.000000251 0.000016225 21 1 -0.000049936 -0.000000711 0.000025933 22 1 -0.000020722 -0.000000352 0.000000041 23 1 -0.000021924 0.000000886 0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495044 RMS 0.000184914 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 13.71890 # 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 1.719753 -1.136195 -0.441078 2 8 0 2.215060 0.000221 0.229122 3 6 0 1.719564 1.136525 -0.441133 4 6 0 0.887451 0.674442 -1.596937 5 6 0 0.887586 -0.674306 -1.596920 6 1 0 0.395645 1.380413 -2.266514 7 1 0 0.395941 -1.380395 -2.266491 8 8 0 2.032615 2.223436 0.007499 9 8 0 2.032941 -2.223035 0.007632 10 6 0 -1.321375 -0.724051 1.637807 11 6 0 -1.989021 -1.409310 0.696491 12 6 0 -2.764021 -0.761389 -0.387892 13 6 0 -2.763195 0.760385 -0.388951 14 6 0 -1.990032 1.408969 0.696348 15 6 0 -1.322199 0.724284 1.637947 16 1 0 -0.756800 -1.230948 2.435174 17 1 0 -1.998719 -2.510601 0.688137 18 1 0 -2.363276 -1.129811 -1.373079 19 1 0 -2.359516 1.127070 -1.373613 20 1 0 -2.000914 2.510250 0.688160 21 1 0 -0.758707 1.231666 2.435772 22 1 0 -3.825422 1.127167 -0.326836 23 1 0 -3.826477 -1.126994 -0.322547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409233 0.000000 3 C 2.272720 1.409235 0.000000 4 C 2.303724 2.356186 1.497269 0.000000 5 C 1.497269 2.356185 2.303723 1.348749 0.000000 6 H 3.379170 3.382810 2.268096 1.090230 2.216356 7 H 2.268092 3.382806 3.379171 2.216357 1.090229 8 O 3.403854 2.241671 1.216819 2.506989 3.504592 9 O 1.216819 2.241672 3.403856 3.504592 2.506987 10 C 3.706762 3.874963 4.126869 4.159118 3.917326 11 C 3.888915 4.458644 4.639943 4.227993 3.751644 12 C 4.499726 5.074643 4.869030 4.105685 3.847540 13 C 4.867910 5.073745 4.498815 3.846275 4.104355 14 C 4.640485 4.459336 3.889627 3.752146 4.228452 15 C 4.127614 3.875726 3.707403 3.917845 4.159756 16 H 3.796725 3.900563 4.473304 4.753104 4.389947 17 H 4.122033 4.926546 5.329391 4.867858 4.113906 18 H 4.188053 4.980480 4.761763 3.724603 3.290241 19 H 4.757355 4.976475 4.184317 3.285962 3.720013 20 H 5.330581 4.928022 4.123637 4.115156 4.868924 21 H 4.475019 3.902442 3.798350 4.391250 4.754536 22 H 5.990394 6.169807 5.546172 4.901968 5.202967 23 H 5.547504 6.170504 5.991340 5.204840 4.904217 6 7 8 9 10 6 H 0.000000 7 H 2.760808 0.000000 8 O 2.926003 4.564792 0.000000 9 O 4.564791 2.925995 4.446472 0.000000 10 C 4.756117 4.315496 4.753403 4.019435 0.000000 11 C 4.716840 3.803702 5.463068 4.160872 1.342165 12 C 4.254413 3.727957 5.663324 5.030277 2.487182 13 C 3.726653 4.253026 5.029660 5.662242 2.896574 14 C 3.804054 4.717186 4.161678 5.463525 2.425535 15 C 4.315821 4.756713 4.020024 4.754112 1.448335 16 H 5.500291 4.843222 5.060357 3.828818 1.100675 17 H 5.440858 3.967568 6.255080 4.098788 2.133642 18 H 3.835504 2.911057 5.698606 4.735844 3.211796 19 H 2.907296 3.831078 4.732896 5.694271 3.684160 20 H 3.968643 5.441690 4.100600 6.256124 3.438649 21 H 4.844187 5.501577 3.830352 5.062028 2.185903 22 H 4.652299 5.279208 5.969102 6.756933 3.681994 23 H 5.281327 4.655314 6.757461 5.970184 3.206382 11 12 13 14 15 11 C 0.000000 12 C 1.481996 0.000000 13 C 2.546587 1.521775 0.000000 14 C 2.818279 2.546584 1.481998 0.000000 15 C 2.425534 2.896567 2.487185 1.342164 0.000000 16 H 2.138505 3.495586 3.995837 3.393161 2.185905 17 H 1.101365 2.191635 3.527590 3.919588 3.438648 18 H 2.121628 1.125578 2.168244 3.296551 3.686162 19 H 3.294817 2.168306 1.125599 2.121492 3.210570 20 H 3.919586 3.527583 2.191635 1.101365 2.133641 21 H 3.393159 3.995827 3.495589 2.138503 1.100674 22 H 3.294432 2.167244 1.125484 2.120135 3.207618 23 H 2.119996 1.125500 2.167298 3.292687 3.679970 16 17 18 19 20 16 H 0.000000 17 H 2.496400 0.000000 18 H 4.134463 2.507607 0.000000 19 H 4.757711 4.196860 2.256884 0.000000 20 H 4.312359 5.020851 4.198816 2.508523 0.000000 21 H 2.462615 4.312356 4.760101 4.133394 2.496398 22 H 4.754561 4.195279 2.885558 1.801283 2.504388 23 H 4.127802 2.505304 1.801273 2.887476 4.193298 21 22 23 21 H 0.000000 22 H 4.128882 0.000000 23 H 4.752138 2.254166 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): 1.1173474 0.5983002 0.5103978 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 441.0298292479 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) = -0.928142598432E-01 A.U. after 11 cycles Convg = 0.4348D-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=3.66D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.70D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=8.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.39D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.52D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-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 0.000281945 0.000002188 -0.000137881 2 8 0.000229509 0.000000078 -0.000085639 3 6 0.000281399 -0.000002127 -0.000137664 4 6 0.000451551 0.000001806 -0.000250854 5 6 0.000451991 -0.000001916 -0.000251071 6 1 0.000048800 -0.000002017 -0.000024675 7 1 0.000048905 0.000002025 -0.000024696 8 8 0.000307377 -0.000001900 -0.000137230 9 8 0.000308491 0.000002033 -0.000137607 10 6 -0.000457034 -0.000002110 0.000242416 11 6 -0.000363938 0.000003232 0.000181796 12 6 -0.000272050 -0.000000897 0.000116138 13 6 -0.000265435 0.000001537 0.000111709 14 6 -0.000365801 -0.000003396 0.000182908 15 6 -0.000459572 0.000001881 0.000244246 16 1 -0.000045174 0.000000489 0.000023114 17 1 -0.000029930 0.000000205 0.000014668 18 1 -0.000017186 -0.000000190 0.000013923 19 1 -0.000015456 -0.000000704 0.000014425 20 1 -0.000030377 -0.000000212 0.000014975 21 1 -0.000045879 -0.000000624 0.000023378 22 1 -0.000020382 -0.000000231 0.000000909 23 1 -0.000021753 0.000000849 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459572 RMS 0.000173427 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 13.97776 # 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 1.727402 -1.136191 -0.444708 2 8 0 2.219876 0.000223 0.227565 3 6 0 1.727198 1.136523 -0.444756 4 6 0 0.899486 0.674437 -1.603719 5 6 0 0.899634 -0.674304 -1.603708 6 1 0 0.410491 1.380435 -2.275320 7 1 0 0.410818 -1.380424 -2.275312 8 8 0 2.038877 2.223445 0.004782 9 8 0 2.039228 -2.223041 0.004907 10 6 0 -1.333525 -0.724051 1.644249 11 6 0 -1.998849 -1.409300 0.701296 12 6 0 -2.771509 -0.761383 -0.384747 13 6 0 -2.770485 0.760385 -0.385939 14 6 0 -1.999911 1.408957 0.701196 15 6 0 -1.334424 0.724275 1.644445 16 1 0 -0.770743 -1.230952 2.442864 17 1 0 -2.008326 -2.510584 0.692759 18 1 0 -2.368960 -1.129976 -1.369104 19 1 0 -2.364502 1.126975 -1.369661 20 1 0 -2.010675 2.510231 0.692901 21 1 0 -0.772862 1.231656 2.443613 22 1 0 -3.832834 1.127264 -0.326391 23 1 0 -3.834161 -1.126813 -0.321467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409226 0.000000 3 C 2.272714 1.409228 0.000000 4 C 2.303720 2.356182 1.497272 0.000000 5 C 1.497272 2.356180 2.303720 1.348741 0.000000 6 H 3.379172 3.382793 2.268077 1.090229 2.216366 7 H 2.268073 3.382790 3.379173 2.216367 1.090228 8 O 3.403852 2.241675 1.216811 2.506973 3.504578 9 O 1.216811 2.241676 3.403855 3.504577 2.506971 10 C 3.728656 3.893356 4.146529 4.182272 3.941916 11 C 3.908051 4.473122 4.655972 4.249164 3.775509 12 C 4.514895 5.086147 4.883033 4.125975 3.869204 13 C 4.881746 5.085070 4.513767 3.867695 4.124447 14 C 4.656580 4.473864 3.908806 3.776063 4.249696 15 C 4.147370 3.894207 3.729375 3.942513 4.183006 16 H 3.819395 3.920095 4.492549 4.774411 4.413022 17 H 4.139862 4.939459 5.343171 4.886056 4.135447 18 H 4.199373 4.988398 4.771786 3.740814 3.308532 19 H 4.766670 4.983696 4.194944 3.303513 3.735502 20 H 5.344509 4.941077 4.141622 4.136864 4.887288 21 H 4.494488 3.922216 3.821260 4.414537 4.776059 22 H 6.004453 6.181617 5.561299 4.922547 5.222398 23 H 5.562937 6.182476 6.005548 5.224566 4.925213 6 7 8 9 10 6 H 0.000000 7 H 2.760859 0.000000 8 O 2.925948 4.564786 0.000000 9 O 4.564784 2.925939 4.446485 0.000000 10 C 4.778438 4.340106 4.769557 4.038549 0.000000 11 C 4.737909 3.829821 5.475874 4.177702 1.342156 12 C 4.276303 3.752953 5.674570 5.042961 2.487170 13 C 3.751377 4.274749 5.042140 5.673352 2.896561 14 C 3.830208 4.738340 4.178539 5.476392 2.425519 15 C 4.340487 4.779135 4.039204 4.770355 1.448326 16 H 5.520499 4.866170 5.076521 3.850170 1.100662 17 H 5.458956 3.992364 6.266115 4.115643 2.133634 18 H 3.853406 2.934468 5.706315 4.744978 3.212040 19 H 2.930025 3.848332 4.741423 5.701306 3.684137 20 H 3.993597 5.459956 4.117600 6.267289 3.438630 21 H 4.867319 5.521985 3.851938 5.078392 2.185890 22 H 4.676347 5.300507 5.982331 6.768708 3.682029 23 H 5.302914 4.679923 6.769287 5.983722 3.206156 11 12 13 14 15 11 C 0.000000 12 C 1.481988 0.000000 13 C 2.546572 1.521769 0.000000 14 C 2.818257 2.546569 1.481990 0.000000 15 C 2.425517 2.896552 2.487174 1.342155 0.000000 16 H 2.138484 3.495560 3.995812 3.393137 2.185892 17 H 1.101359 2.191614 3.527565 3.919560 3.438629 18 H 2.121688 1.125551 2.168248 3.296745 3.686461 19 H 3.294732 2.168319 1.125576 2.121530 3.210618 20 H 3.919558 3.527557 2.191614 1.101358 2.133633 21 H 3.393134 3.995800 3.495563 2.138481 1.100662 22 H 3.294510 2.167211 1.125492 2.120116 3.207592 23 H 2.119956 1.125510 2.167274 3.292483 3.679677 16 17 18 19 20 16 H 0.000000 17 H 2.496385 0.000000 18 H 4.134682 2.507472 0.000000 19 H 4.757650 4.196699 2.256956 0.000000 20 H 4.312337 5.020816 4.198970 2.508536 0.000000 21 H 2.462609 4.312334 4.760426 4.133442 2.496383 22 H 4.754614 4.195407 2.885362 1.801224 2.504360 23 H 4.127578 2.505424 1.801213 2.887589 4.193105 21 22 23 21 H 0.000000 22 H 4.128832 0.000000 23 H 4.751799 2.254083 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): 1.1159796 0.5936131 0.5072654 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 440.5244624542 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) = -0.929208263846E-01 A.U. after 11 cycles Convg = 0.4043D-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=3.66D-02 Max=4.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.40D-05 Max=1.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.53D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-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 0.000267043 0.000002050 -0.000127439 2 8 0.000221408 0.000000080 -0.000080848 3 6 0.000266421 -0.000001990 -0.000127203 4 6 0.000423177 0.000001716 -0.000230204 5 6 0.000423668 -0.000001855 -0.000230449 6 1 0.000045597 -0.000001944 -0.000022486 7 1 0.000045714 0.000001952 -0.000022508 8 8 0.000292584 -0.000001881 -0.000126975 9 8 0.000293836 0.000002010 -0.000127390 10 6 -0.000422731 -0.000001789 0.000218443 11 6 -0.000343284 0.000002698 0.000167021 12 6 -0.000267209 -0.000000617 0.000112807 13 6 -0.000259554 0.000001343 0.000107684 14 6 -0.000345510 -0.000002867 0.000168360 15 6 -0.000425713 0.000001554 0.000220594 16 1 -0.000041169 0.000000383 0.000020670 17 1 -0.000028185 0.000000169 0.000013451 18 1 -0.000017824 -0.000000320 0.000012791 19 1 -0.000015812 -0.000000708 0.000013350 20 1 -0.000028715 -0.000000173 0.000013813 21 1 -0.000041989 -0.000000534 0.000020983 22 1 -0.000020097 -0.000000101 0.000001724 23 1 -0.000021656 0.000000823 0.000003812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425713 RMS 0.000162653 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 14.23663 # 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 1.735134 -1.136188 -0.448284 2 8 0 2.224829 0.000225 0.226003 3 6 0 1.734910 1.136521 -0.448325 4 6 0 0.911523 0.674431 -1.610366 5 6 0 0.911687 -0.674302 -1.610363 6 1 0 0.425290 1.380456 -2.283939 7 1 0 0.425656 -1.380453 -2.283950 8 8 0 2.045237 2.223452 0.002105 9 8 0 2.045617 -2.223045 0.002220 10 6 0 -1.345506 -0.724051 1.650424 11 6 0 -2.008740 -1.409290 0.706002 12 6 0 -2.779360 -0.761377 -0.381479 13 6 0 -2.778092 0.760385 -0.382835 14 6 0 -2.009866 1.408946 0.705957 15 6 0 -1.346501 0.724267 1.650690 16 1 0 -0.784307 -1.230957 2.450132 17 1 0 -2.017981 -2.510569 0.697274 18 1 0 -2.375319 -1.130172 -1.365118 19 1 0 -2.369995 1.126849 -1.365702 20 1 0 -2.020526 2.510214 0.697568 21 1 0 -0.786692 1.231645 2.451072 22 1 0 -3.840534 1.127394 -0.325647 23 1 0 -3.842197 -1.126598 -0.319933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409219 0.000000 3 C 2.272709 1.409222 0.000000 4 C 2.303717 2.356178 1.497275 0.000000 5 C 1.497274 2.356176 2.303717 1.348733 0.000000 6 H 3.379175 3.382778 2.268059 1.090228 2.216376 7 H 2.268054 3.382774 3.379175 2.216378 1.090227 8 O 3.403851 2.241679 1.216803 2.506958 3.504564 9 O 1.216804 2.241680 3.403853 3.504564 2.506955 10 C 3.750303 3.911629 4.165986 4.205078 3.966122 11 C 3.927283 4.487788 4.672102 4.270291 3.799296 12 C 4.530519 5.098135 4.897461 4.146604 3.891217 13 C 4.895966 5.096837 4.529124 3.889407 4.144831 14 C 4.672794 4.488596 3.928095 3.799918 4.270917 15 C 4.166948 3.912591 3.751121 3.966817 4.205933 16 H 3.841533 3.939221 4.511370 4.795204 4.435525 17 H 4.157775 4.952537 5.357038 4.904225 4.156924 18 H 4.211466 4.997082 4.782509 3.757668 3.327517 19 H 4.776513 4.991514 4.206176 3.321582 3.751459 20 H 5.358563 4.954337 4.159735 4.158554 4.905666 21 H 4.513591 3.941648 3.843700 4.437308 4.797122 22 H 6.018880 6.193824 5.576801 4.943453 5.242157 23 H 5.578816 6.194884 6.020160 5.244691 4.946635 6 7 8 9 10 6 H 0.000000 7 H 2.760909 0.000000 8 O 2.925896 4.564781 0.000000 9 O 4.564779 2.925886 4.446498 0.000000 10 C 4.800404 4.364307 4.785590 4.057496 0.000000 11 C 4.758880 3.855766 5.488808 4.194677 1.342148 12 C 4.298440 3.778198 5.686218 5.056095 2.487159 13 C 3.776288 4.296676 5.055022 5.684830 2.896548 14 C 3.856200 4.759417 4.195555 5.489403 2.425504 15 C 4.364761 4.801226 4.058235 4.786498 1.448318 16 H 5.540220 4.888547 5.092357 3.871044 1.100651 17 H 5.476978 4.016992 6.277257 4.132626 2.133626 18 H 3.871808 2.958437 5.714666 4.754856 3.212311 19 H 2.953150 3.865929 4.750548 5.708820 3.684077 20 H 4.018427 5.478188 4.134770 6.278596 3.438612 21 H 4.889926 5.541956 3.873105 5.094481 2.185877 22 H 4.700660 5.322089 5.995921 6.780834 3.682101 23 H 5.324856 4.704931 6.781477 5.997694 3.205903 11 12 13 14 15 11 C 0.000000 12 C 1.481980 0.000000 13 C 2.546558 1.521763 0.000000 14 C 2.818236 2.546554 1.481982 0.000000 15 C 2.425501 2.896538 2.487163 1.342147 0.000000 16 H 2.138464 3.495535 3.995788 3.393115 2.185879 17 H 1.101352 2.191593 3.527540 3.919532 3.438611 18 H 2.121751 1.125524 2.168251 3.296972 3.686801 19 H 3.294612 2.168334 1.125552 2.121566 3.210644 20 H 3.919530 3.527531 2.191593 1.101351 2.133625 21 H 3.393111 3.995774 3.495538 2.138461 1.100650 22 H 3.294622 2.167178 1.125499 2.120100 3.207588 23 H 2.119911 1.125521 2.167252 3.292244 3.679342 16 17 18 19 20 16 H 0.000000 17 H 2.496371 0.000000 18 H 4.134926 2.507319 0.000000 19 H 4.757546 4.196498 2.257028 0.000000 20 H 4.312317 5.020783 4.199162 2.508567 0.000000 21 H 2.462603 4.312313 4.760801 4.133472 2.496369 22 H 4.754712 4.195574 2.885128 1.801167 2.504314 23 H 4.127329 2.505564 1.801155 2.887740 4.192875 21 22 23 21 H 0.000000 22 H 4.128799 0.000000 23 H 4.751409 2.254001 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): 1.1147026 0.5889471 0.5041154 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 440.0210692981 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) = -0.930206901202E-01 A.U. after 11 cycles Convg = 0.4123D-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=3.67D-02 Max=4.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.28D-04 Max=8.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.03D-06 Max=4.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.55D-07 Max=7.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-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 0.000252956 0.000001914 -0.000117627 2 8 0.000213295 0.000000080 -0.000075964 3 6 0.000252252 -0.000001859 -0.000117364 4 6 0.000396878 0.000001632 -0.000211224 5 6 0.000397437 -0.000001806 -0.000211503 6 1 0.000042638 -0.000001875 -0.000020483 7 1 0.000042768 0.000001885 -0.000020505 8 8 0.000278300 -0.000001872 -0.000117143 9 8 0.000279721 0.000002001 -0.000117606 10 6 -0.000389995 -0.000001460 0.000195813 11 6 -0.000323785 0.000002160 0.000153123 12 6 -0.000263013 -0.000000336 0.000109882 13 6 -0.000254100 0.000001153 0.000103911 14 6 -0.000326446 -0.000002335 0.000154750 15 6 -0.000393522 0.000001214 0.000198354 16 1 -0.000037323 0.000000279 0.000018367 17 1 -0.000026539 0.000000134 0.000012305 18 1 -0.000018487 -0.000000457 0.000011718 19 1 -0.000016124 -0.000000728 0.000012329 20 1 -0.000027169 -0.000000133 0.000012737 21 1 -0.000038283 -0.000000445 0.000018746 22 1 -0.000019844 0.000000040 0.000002473 23 1 -0.000021615 0.000000814 0.000004910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397437 RMS 0.000152574 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 14.49549 # 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 1.742947 -1.136185 -0.451800 2 8 0 2.229915 0.000228 0.224446 3 6 0 1.742700 1.136520 -0.451832 4 6 0 0.923568 0.674424 -1.616878 5 6 0 0.923751 -0.674302 -1.616883 6 1 0 0.440052 1.380475 -2.292376 7 1 0 0.440463 -1.380483 -2.292408 8 8 0 2.051688 2.223460 -0.000523 9 8 0 2.052103 -2.223049 -0.000421 10 6 0 -1.357287 -0.724052 1.656305 11 6 0 -2.018688 -1.409280 0.710602 12 6 0 -2.787607 -0.761369 -0.378074 13 6 0 -2.786035 0.760386 -0.379635 14 6 0 -2.019898 1.408935 0.710626 15 6 0 -1.358403 0.724257 1.656660 16 1 0 -0.797435 -1.230963 2.456938 17 1 0 -2.027678 -2.510553 0.701674 18 1 0 -2.382421 -1.130407 -1.361120 19 1 0 -2.376015 1.126683 -1.361738 20 1 0 -2.030472 2.510197 0.702159 21 1 0 -0.800155 1.231633 2.458117 22 1 0 -3.848538 1.127567 -0.324591 23 1 0 -3.850620 -1.126342 -0.317890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409213 0.000000 3 C 2.272705 1.409216 0.000000 4 C 2.303714 2.356174 1.497278 0.000000 5 C 1.497277 2.356173 2.303714 1.348726 0.000000 6 H 3.379177 3.382763 2.268041 1.090227 2.216385 7 H 2.268036 3.382759 3.379178 2.216388 1.090226 8 O 3.403849 2.241682 1.216796 2.506944 3.504552 9 O 1.216797 2.241683 3.403852 3.504551 2.506940 10 C 3.771659 3.929736 4.185199 4.227501 3.989909 11 C 3.946601 4.502632 4.688325 4.291370 3.823001 12 C 4.546630 5.110635 4.912342 4.167608 3.913618 13 C 4.910587 5.109062 4.544901 3.911434 4.165528 14 C 4.689123 4.503525 3.947488 3.823712 4.292114 15 C 4.186314 3.930837 3.772603 3.990729 4.228508 16 H 3.863066 3.957865 4.529702 4.815426 4.457396 17 H 4.175764 4.965770 5.370984 4.922359 4.178332 18 H 4.224401 5.006596 4.793995 3.775234 3.347271 19 H 4.786900 4.999947 4.218037 3.340192 3.767904 20 H 5.372747 4.967801 4.177979 4.180232 4.924066 21 H 4.532279 3.960679 3.865613 4.459517 4.817683 22 H 6.033694 6.206442 5.592693 4.964709 5.262271 23 H 5.595178 6.207752 6.035206 5.265263 4.968535 6 7 8 9 10 6 H 0.000000 7 H 2.760958 0.000000 8 O 2.925847 4.564776 0.000000 9 O 4.564774 2.925835 4.446509 0.000000 10 C 4.821986 4.388068 4.801460 4.076233 0.000000 11 C 4.779751 3.881537 5.501860 4.211784 1.342141 12 C 4.320860 3.803737 5.698291 5.069707 2.487148 13 C 3.801411 4.318832 5.068320 5.696690 2.896537 14 C 3.882034 4.780423 4.212719 5.502553 2.425489 15 C 4.388615 4.822964 4.077080 4.802508 1.448310 16 H 5.559404 4.910299 5.107803 3.891364 1.100639 17 H 5.494918 4.041448 6.288496 4.149724 2.133619 18 H 3.890774 2.983037 5.723720 4.765541 3.212612 19 H 2.976698 3.883886 4.760292 5.716828 3.683967 20 H 4.043142 5.496393 4.152109 6.290044 3.438595 21 H 4.911971 5.561455 3.893795 5.110247 2.185865 22 H 4.725267 5.343983 6.009880 6.793327 3.682224 23 H 5.347204 4.730402 6.794051 6.012129 3.205618 11 12 13 14 15 11 C 0.000000 12 C 1.481972 0.000000 13 C 2.546544 1.521757 0.000000 14 C 2.818215 2.546540 1.481975 0.000000 15 C 2.425486 2.896524 2.487153 1.342140 0.000000 16 H 2.138445 3.495512 3.995766 3.393093 2.185867 17 H 1.101346 2.191573 3.527517 3.919506 3.438594 18 H 2.121817 1.125497 2.168252 3.297243 3.687192 19 H 3.294447 2.168350 1.125530 2.121598 3.210639 20 H 3.919503 3.527507 2.191573 1.101345 2.133618 21 H 3.393089 3.995749 3.495515 2.138442 1.100639 22 H 3.294779 2.167145 1.125506 2.120086 3.207613 23 H 2.119863 1.125532 2.167232 3.291962 3.678954 16 17 18 19 20 16 H 0.000000 17 H 2.496358 0.000000 18 H 4.135198 2.507143 0.000000 19 H 4.757383 4.196247 2.257099 0.000000 20 H 4.312297 5.020751 4.199403 2.508622 0.000000 21 H 2.462598 4.312293 4.761237 4.133478 2.496355 22 H 4.754871 4.195792 2.884846 1.801111 2.504245 23 H 4.127051 2.505727 1.801098 2.887940 4.192595 21 22 23 21 H 0.000000 22 H 4.128793 0.000000 23 H 4.750957 2.253920 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): 1.1135177 0.5843042 0.5009497 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 439.5198040693 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) = -0.931143065633E-01 A.U. after 11 cycles Convg = 0.3965D-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=3.67D-02 Max=4.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=1.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.66D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.57D-07 Max=8.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-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 0.000239653 0.000001782 -0.000108435 2 8 0.000205191 0.000000083 -0.000071034 3 6 0.000238859 -0.000001739 -0.000108136 4 6 0.000372535 0.000001552 -0.000193809 5 6 0.000373166 -0.000001763 -0.000194119 6 1 0.000039908 -0.000001814 -0.000018654 7 1 0.000040052 0.000001824 -0.000018676 8 8 0.000264542 -0.000001870 -0.000107761 9 8 0.000266170 0.000002004 -0.000108281 10 6 -0.000358851 -0.000001137 0.000174501 11 6 -0.000305374 0.000001638 0.000140068 12 6 -0.000259403 -0.000000071 0.000107348 13 6 -0.000248940 0.000000972 0.000100335 14 6 -0.000308576 -0.000001815 0.000142069 15 6 -0.000363044 0.000000876 0.000177522 16 1 -0.000033644 0.000000178 0.000016192 17 1 -0.000024979 0.000000101 0.000011224 18 1 -0.000019179 -0.000000601 0.000010723 19 1 -0.000016378 -0.000000771 0.000011368 20 1 -0.000025731 -0.000000095 0.000011744 21 1 -0.000034771 -0.000000360 0.000016662 22 1 -0.000019602 0.000000194 0.000003141 23 1 -0.000021602 0.000000831 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373166 RMS 0.000143170 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 14.75435 # 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 1.750840 -1.136183 -0.455251 2 8 0 2.235128 0.000231 0.222904 3 6 0 1.750564 1.136519 -0.455272 4 6 0 0.935624 0.674418 -1.623254 5 6 0 0.935830 -0.674302 -1.623271 6 1 0 0.454781 1.380493 -2.300633 7 1 0 0.455247 -1.380513 -2.300690 8 8 0 2.058224 2.223467 -0.003095 9 8 0 2.058684 -2.223052 -0.003007 10 6 0 -1.368835 -0.724054 1.661867 11 6 0 -2.028689 -1.409270 0.715085 12 6 0 -2.796281 -0.761360 -0.374518 13 6 0 -2.794327 0.760388 -0.376335 14 6 0 -2.030007 1.408924 0.715198 15 6 0 -1.370105 0.724247 1.662334 16 1 0 -0.810066 -1.230970 2.463239 17 1 0 -2.037407 -2.510538 0.705945 18 1 0 -2.390343 -1.130692 -1.357111 19 1 0 -2.382574 1.126463 -1.357772 20 1 0 -2.040521 2.510180 0.706676 21 1 0 -0.813213 1.231620 2.464722 22 1 0 -3.856856 1.127796 -0.323220 23 1 0 -3.859462 -1.126031 -0.315276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409207 0.000000 3 C 2.272702 1.409211 0.000000 4 C 2.303711 2.356171 1.497281 0.000000 5 C 1.497279 2.356169 2.303711 1.348720 0.000000 6 H 3.379180 3.382750 2.268024 1.090226 2.216395 7 H 2.268018 3.382744 3.379181 2.216398 1.090225 8 O 3.403847 2.241685 1.216789 2.506931 3.504540 9 O 1.216790 2.241686 3.403850 3.504540 2.506927 10 C 3.792679 3.947626 4.204124 4.249504 4.013239 11 C 3.965993 4.517640 4.704629 4.312394 3.846617 12 C 4.563257 5.123671 4.927704 4.189023 3.936447 13 C 4.925621 5.121752 4.561111 3.933793 4.186556 14 C 4.705563 4.518645 3.966979 3.847444 4.313289 15 C 4.205433 3.948907 3.793785 4.014220 4.250703 16 H 3.883916 3.975948 4.547475 4.835014 4.478571 17 H 4.193810 4.979141 5.384995 4.940448 4.199660 18 H 4.238251 5.017012 4.806315 3.793587 3.367871 19 H 4.797835 5.009003 4.230537 3.359355 3.784845 20 H 5.387064 4.981471 4.196355 4.201909 4.942494 21 H 4.550505 3.979252 3.886947 4.481122 4.837703 22 H 6.048908 6.219480 5.608982 4.986332 5.282758 23 H 5.612057 6.221103 6.050713 5.286329 4.990965 6 7 8 9 10 6 H 0.000000 7 H 2.761006 0.000000 8 O 2.925801 4.564773 0.000000 9 O 4.564770 2.925787 4.446519 0.000000 10 C 4.843150 4.411358 4.817128 4.094715 0.000000 11 C 4.800516 3.907130 5.515018 4.229009 1.342134 12 C 4.343599 3.829611 5.710811 5.083822 2.487138 13 C 3.826768 4.341236 5.082043 5.708940 2.896526 14 C 3.907712 4.801357 4.230019 5.515838 2.425475 15 C 4.412026 4.844326 4.095700 4.818354 1.448302 16 H 5.577997 4.931369 5.122795 3.911051 1.100628 17 H 5.512770 4.065727 6.299821 4.166920 2.133612 18 H 3.910372 3.008344 5.733540 4.777100 3.212952 19 H 3.000684 3.902211 4.770666 5.725331 3.683789 20 H 4.067755 5.514581 4.169615 6.301636 3.438579 21 H 4.933414 5.580446 3.913953 5.125645 2.185853 22 H 4.750182 5.366212 6.024214 6.806198 3.682414 23 H 5.370009 4.756400 6.807026 6.027057 3.205293 11 12 13 14 15 11 C 0.000000 12 C 1.481965 0.000000 13 C 2.546531 1.521751 0.000000 14 C 2.818195 2.546525 1.481968 0.000000 15 C 2.425471 2.896511 2.487144 1.342133 0.000000 16 H 2.138428 3.495489 3.995745 3.393073 2.185856 17 H 1.101340 2.191554 3.527494 3.919480 3.438577 18 H 2.121886 1.125470 2.168250 3.297568 3.687646 19 H 3.294224 2.168368 1.125508 2.121625 3.210594 20 H 3.919478 3.527482 2.191554 1.101339 2.133611 21 H 3.393068 3.995724 3.495494 2.138424 1.100628 22 H 3.294993 2.167110 1.125513 2.120076 3.207680 23 H 2.119811 1.125544 2.167215 3.291622 3.678501 16 17 18 19 20 16 H 0.000000 17 H 2.496347 0.000000 18 H 4.135506 2.506938 0.000000 19 H 4.757141 4.195932 2.257168 0.000000 20 H 4.312278 5.020720 4.199707 2.508709 0.000000 21 H 2.462592 4.312273 4.761750 4.133450 2.496343 22 H 4.755109 4.196076 2.884503 1.801057 2.504146 23 H 4.126739 2.505920 1.801043 2.888204 4.192250 21 22 23 21 H 0.000000 22 H 4.128821 0.000000 23 H 4.750425 2.253843 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): 1.1124265 0.5796864 0.4977703 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 439.0208827790 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) = -0.932021164482E-01 A.U. after 11 cycles Convg = 0.3708D-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=3.67D-02 Max=4.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.25D-04 Max=8.52D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=1.82D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=8.42D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-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 0.000227111 0.000001664 -0.000099842 2 8 0.000197129 0.000000087 -0.000066122 3 6 0.000226196 -0.000001620 -0.000099502 4 6 0.000350016 0.000001475 -0.000177845 5 6 0.000350719 -0.000001734 -0.000178188 6 1 0.000037389 -0.000001756 -0.000016983 7 1 0.000037549 0.000001769 -0.000017004 8 8 0.000251327 -0.000001882 -0.000098848 9 8 0.000253192 0.000002009 -0.000099439 10 6 -0.000329288 -0.000000829 0.000154464 11 6 -0.000287999 0.000001150 0.000127820 12 6 -0.000256308 0.000000169 0.000105196 13 6 -0.000243939 0.000000804 0.000096892 14 6 -0.000291846 -0.000001325 0.000130297 15 6 -0.000334327 0.000000544 0.000158093 16 1 -0.000030144 0.000000087 0.000014132 17 1 -0.000023499 0.000000072 0.000010203 18 1 -0.000019917 -0.000000749 0.000009827 19 1 -0.000016556 -0.000000842 0.000010478 20 1 -0.000024403 -0.000000059 0.000010833 21 1 -0.000031471 -0.000000280 0.000014722 22 1 -0.000019345 0.000000360 0.000003710 23 1 -0.000021587 0.000000885 0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350719 RMS 0.000134418 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 15.01321 # 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 1.758809 -1.136181 -0.458631 2 8 0 2.240460 0.000234 0.221387 3 6 0 1.758499 1.136518 -0.458639 4 6 0 0.947692 0.674410 -1.629496 5 6 0 0.947926 -0.674304 -1.629525 6 1 0 0.469482 1.380507 -2.308711 7 1 0 0.470013 -1.380545 -2.308799 8 8 0 2.064839 2.223473 -0.005602 9 8 0 2.065352 -2.223055 -0.005532 10 6 0 -1.380115 -0.724058 1.667085 11 6 0 -2.038732 -1.409261 0.719442 12 6 0 -2.805412 -0.761350 -0.370793 13 6 0 -2.802975 0.760392 -0.372937 14 6 0 -2.040192 1.408914 0.719669 15 6 0 -1.381583 0.724237 1.667696 16 1 0 -0.822138 -1.230979 2.468990 17 1 0 -2.047155 -2.510524 0.710073 18 1 0 -2.399164 -1.131041 -1.353091 19 1 0 -2.389669 1.126173 -1.353806 20 1 0 -2.050681 2.510164 0.711119 21 1 0 -0.825829 1.231605 2.470861 22 1 0 -3.865493 1.128097 -0.321545 23 1 0 -3.868760 -1.125649 -0.312022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409202 0.000000 3 C 2.272699 1.409206 0.000000 4 C 2.303709 2.356168 1.497283 0.000000 5 C 1.497282 2.356166 2.303709 1.348714 0.000000 6 H 3.379183 3.382737 2.268008 1.090225 2.216405 7 H 2.268001 3.382731 3.379185 2.216409 1.090225 8 O 3.403846 2.241687 1.216782 2.506919 3.504530 9 O 1.216783 2.241688 3.403849 3.504529 2.506915 10 C 3.813313 3.965249 4.222717 4.271047 4.036073 11 C 3.985442 4.532794 4.720998 4.333350 3.870134 12 C 4.580428 5.137267 4.943572 4.210882 3.959739 13 C 4.941073 5.134909 4.577757 3.956493 4.207924 14 C 4.722108 4.533943 3.986560 3.871114 4.334439 15 C 4.224273 3.966760 3.814628 4.037261 4.272492 16 H 3.904003 3.993383 4.564618 4.853905 4.498982 17 H 4.211893 4.992630 5.399055 4.958477 4.220892 18 H 4.253095 5.028406 4.819546 3.812807 3.389400 19 H 4.809309 5.018672 4.243669 3.379064 3.802273 20 H 5.401515 4.995345 4.214865 4.223590 4.960957 21 H 4.568226 3.997316 3.907654 4.502085 4.857145 22 H 6.064529 6.232937 5.625668 5.008324 5.303627 23 H 5.629488 6.234958 6.066707 5.307934 5.013979 6 7 8 9 10 6 H 0.000000 7 H 2.761052 0.000000 8 O 2.925759 4.564770 0.000000 9 O 4.564766 2.925742 4.446528 0.000000 10 C 4.863862 4.434140 4.832549 4.112892 0.000000 11 C 4.821167 3.932540 5.528268 4.246334 1.342128 12 C 4.366693 3.855863 5.723799 5.098464 2.487128 13 C 3.852368 4.363900 5.096190 5.721586 2.896517 14 C 3.933237 4.822222 4.247447 5.529250 2.425462 15 C 4.434968 4.865287 4.114056 4.834002 1.448295 16 H 5.595942 4.951696 5.137264 3.930022 1.100618 17 H 5.530518 4.089813 6.311213 4.184189 2.133606 18 H 3.930676 3.034436 5.744198 4.789604 3.213341 19 H 3.025107 3.920896 4.781670 5.734316 3.683522 20 H 4.092275 5.532758 4.187288 6.313373 3.438564 21 H 4.954221 5.598900 3.933527 5.140634 2.185842 22 H 4.775410 5.388791 6.038915 6.819457 3.682693 23 H 5.393322 4.782994 6.820418 6.042509 3.204917 11 12 13 14 15 11 C 0.000000 12 C 1.481957 0.000000 13 C 2.546517 1.521745 0.000000 14 C 2.818175 2.546511 1.481961 0.000000 15 C 2.425457 2.896497 2.487136 1.342126 0.000000 16 H 2.138412 3.495468 3.995726 3.393054 2.185845 17 H 1.101335 2.191536 3.527472 3.919456 3.438561 18 H 2.121959 1.125442 2.168245 3.297965 3.688182 19 H 3.293925 2.168387 1.125488 2.121645 3.210493 20 H 3.919453 3.527458 2.191536 1.101334 2.133605 21 H 3.393048 3.995700 3.495473 2.138408 1.100617 22 H 3.295283 2.167073 1.125518 2.120073 3.207801 23 H 2.119753 1.125556 2.167200 3.291209 3.677963 16 17 18 19 20 16 H 0.000000 17 H 2.496336 0.000000 18 H 4.135856 2.506697 0.000000 19 H 4.756794 4.195530 2.257235 0.000000 20 H 4.312260 5.020689 4.200093 2.508836 0.000000 21 H 2.462587 4.312254 4.762362 4.133375 2.496331 22 H 4.755453 4.196444 2.884079 1.801006 2.504006 23 H 4.126382 2.506152 1.800990 2.888551 4.191822 21 22 23 21 H 0.000000 22 H 4.128898 0.000000 23 H 4.749791 2.253769 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): 1.1114299 0.5750968 0.4945800 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 438.5245860312 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) = -0.932845433459E-01 A.U. after 11 cycles Convg = 0.3847D-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=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.23D-04 Max=8.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.84D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.60D-07 Max=8.56D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.02D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.78 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 0.000215291 0.000001549 -0.000091814 2 8 0.000189142 0.000000087 -0.000061284 3 6 0.000214248 -0.000001516 -0.000091432 4 6 0.000329164 0.000001399 -0.000163214 5 6 0.000329968 -0.000001709 -0.000163606 6 1 0.000035064 -0.000001702 -0.000015459 7 1 0.000035242 0.000001719 -0.000015479 8 8 0.000238646 -0.000001890 -0.000090428 9 8 0.000240797 0.000002021 -0.000091105 10 6 -0.000301313 -0.000000562 0.000135658 11 6 -0.000271566 0.000000723 0.000116318 12 6 -0.000253682 0.000000364 0.000103423 13 6 -0.000238943 0.000000651 0.000093506 14 6 -0.000276227 -0.000000891 0.000119435 15 6 -0.000307390 0.000000246 0.000140038 16 1 -0.000026834 0.000000011 0.000012166 17 1 -0.000022091 0.000000051 0.000009237 18 1 -0.000020716 -0.000000895 0.000009063 19 1 -0.000016641 -0.000000951 0.000009666 20 1 -0.000023186 -0.000000027 0.000010009 21 1 -0.000028397 -0.000000210 0.000012922 22 1 -0.000019047 0.000000541 0.000004161 23 1 -0.000021530 0.000000993 0.000008218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329968 RMS 0.000126288 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 15.27206 # 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 1.766849 -1.136180 -0.461935 2 8 0 2.245902 0.000237 0.219902 3 6 0 1.766497 1.136517 -0.461927 4 6 0 0.959772 0.674401 -1.635600 5 6 0 0.960040 -0.674308 -1.635644 6 1 0 0.484154 1.380519 -2.316611 7 1 0 0.484764 -1.380577 -2.316736 8 8 0 2.071523 2.223479 -0.008037 9 8 0 2.072102 -2.223056 -0.007988 10 6 0 -1.391091 -0.724062 1.671931 11 6 0 -2.048806 -1.409252 0.723660 12 6 0 -2.815032 -0.761338 -0.366883 13 6 0 -2.811981 0.760396 -0.369444 14 6 0 -2.050451 1.408904 0.724036 15 6 0 -1.392814 0.724225 1.672728 16 1 0 -0.833585 -1.230989 2.474147 17 1 0 -2.056901 -2.510509 0.714041 18 1 0 -2.408973 -1.131476 -1.349060 19 1 0 -2.397277 1.125793 -1.349845 20 1 0 -2.060963 2.510149 0.715494 21 1 0 -0.837976 1.231587 2.476516 22 1 0 -3.874442 1.128491 -0.319590 23 1 0 -3.878548 -1.125175 -0.308051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409197 0.000000 3 C 2.272697 1.409202 0.000000 4 C 2.303707 2.356165 1.497286 0.000000 5 C 1.497284 2.356163 2.303708 1.348708 0.000000 6 H 3.379186 3.382725 2.267993 1.090225 2.216415 7 H 2.267985 3.382719 3.379189 2.216419 1.090224 8 O 3.403844 2.241688 1.216776 2.506909 3.504520 9 O 1.216777 2.241690 3.403848 3.504519 2.506904 10 C 3.833512 3.982551 4.240927 4.292087 4.058367 11 C 4.004926 4.548071 4.737414 4.354223 3.893535 12 C 4.598171 5.151443 4.959970 4.233218 3.983528 13 C 4.956939 5.148529 4.594833 3.979532 4.229632 14 C 4.738752 4.549412 4.006220 3.894718 4.355562 15 C 4.242801 3.984359 3.835099 4.059825 4.293849 16 H 3.923242 4.010085 4.581053 4.872029 4.518559 17 H 4.229985 5.006210 5.413139 4.976423 4.242003 18 H 4.269017 5.040861 4.833772 3.832981 3.411947 19 H 4.821292 5.028926 4.257409 3.399293 3.820160 20 H 5.416106 5.009427 4.233514 4.245286 4.979465 21 H 4.585405 4.014827 3.927693 4.522373 4.875978 22 H 6.080556 6.246808 5.642740 5.030676 5.324875 23 H 5.647505 6.249334 6.083212 5.330123 5.037630 6 7 8 9 10 6 H 0.000000 7 H 2.761096 0.000000 8 O 2.925720 4.564768 0.000000 9 O 4.564764 2.925701 4.446535 0.000000 10 C 4.884083 4.456378 4.847678 4.130715 0.000000 11 C 4.841689 3.957752 5.541590 4.263738 1.342122 12 C 4.390173 3.882530 5.737275 5.113658 2.487119 13 C 3.878211 4.386826 5.110757 5.734623 2.896508 14 C 3.958607 4.843017 4.264989 5.542782 2.425450 15 C 4.457415 4.885827 4.132113 4.849424 1.448288 16 H 5.613179 4.971215 5.151140 3.948190 1.100609 17 H 5.548145 4.113686 6.322652 4.201502 2.133600 18 H 3.951766 3.061399 5.755772 4.803129 3.213792 19 H 3.049946 3.939915 4.793280 5.743754 3.683137 20 H 4.116715 5.550936 4.205130 6.325257 3.438549 21 H 4.974362 5.616788 3.952473 5.155179 2.185831 22 H 4.800934 5.411718 6.053970 6.833106 3.683088 23 H 5.417193 4.810253 6.834240 6.058515 3.204475 11 12 13 14 15 11 C 0.000000 12 C 1.481951 0.000000 13 C 2.546504 1.521740 0.000000 14 C 2.818157 2.546496 1.481955 0.000000 15 C 2.425444 2.896483 2.487128 1.342120 0.000000 16 H 2.138398 3.495448 3.995708 3.393036 2.185835 17 H 1.101329 2.191520 3.527451 3.919432 3.438546 18 H 2.122038 1.125414 2.168235 3.298454 3.688822 19 H 3.293524 2.168409 1.125469 2.121656 3.210319 20 H 3.919428 3.527434 2.191518 1.101328 2.133599 21 H 3.393029 3.995675 3.495455 2.138392 1.100608 22 H 3.295672 2.167035 1.125523 2.120077 3.207995 23 H 2.119689 1.125569 2.167191 3.290699 3.677314 16 17 18 19 20 16 H 0.000000 17 H 2.496327 0.000000 18 H 4.136262 2.506406 0.000000 19 H 4.756309 4.195018 2.257299 0.000000 20 H 4.312243 5.020660 4.200586 2.509019 0.000000 21 H 2.462582 4.312237 4.763101 4.133237 2.496321 22 H 4.755936 4.196924 2.883549 1.800957 2.503813 23 H 4.125969 2.506435 1.800941 2.889006 4.191282 21 22 23 21 H 0.000000 22 H 4.129038 0.000000 23 H 4.749023 2.253700 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): 1.1105290 0.5705387 0.4913819 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 438.0312599624 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) = -0.933619914827E-01 A.U. after 11 cycles Convg = 0.3869D-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=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.07D-06 Max=4.88D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=8.67D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.06D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-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 0.000204153 0.000001444 -0.000084356 2 8 0.000181278 0.000000084 -0.000056557 3 6 0.000202945 -0.000001410 -0.000083922 4 6 0.000309846 0.000001325 -0.000149806 5 6 0.000310759 -0.000001693 -0.000150252 6 1 0.000032914 -0.000001653 -0.000014068 7 1 0.000033113 0.000001673 -0.000014086 8 8 0.000226513 -0.000001914 -0.000082495 9 8 0.000228998 0.000002037 -0.000083275 10 6 -0.000274888 -0.000000346 0.000118012 11 6 -0.000256013 0.000000383 0.000105512 12 6 -0.000251491 0.000000496 0.000102034 13 6 -0.000233793 0.000000506 0.000090094 14 6 -0.000261670 -0.000000529 0.000109472 15 6 -0.000282289 -0.000000018 0.000123347 16 1 -0.000023717 -0.000000040 0.000010268 17 1 -0.000020744 0.000000041 0.000008314 18 1 -0.000021605 -0.000001037 0.000008475 19 1 -0.000016609 -0.000001109 0.000008942 20 1 -0.000022074 -0.000000003 0.000009267 21 1 -0.000025566 -0.000000153 0.000011258 22 1 -0.000018679 0.000000743 0.000004469 23 1 -0.000021381 0.000001172 0.000009352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310759 RMS 0.000118753 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: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 15.53092 # 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 1.774957 -1.136179 -0.465158 2 8 0 2.251446 0.000241 0.218459 3 6 0 1.774553 1.136516 -0.465130 4 6 0 0.971861 0.674391 -1.641565 5 6 0 0.972170 -0.674313 -1.641627 6 1 0 0.498795 1.380526 -2.324332 7 1 0 0.499501 -1.380611 -2.324500 8 8 0 2.078267 2.223484 -0.010392 9 8 0 2.078926 -2.223056 -0.010369 10 6 0 -1.401725 -0.724068 1.676380 11 6 0 -2.058894 -1.409242 0.727726 12 6 0 -2.825171 -0.761324 -0.362769 13 6 0 -2.821335 0.760403 -0.365865 14 6 0 -2.060784 1.408895 0.728298 15 6 0 -1.403780 0.724212 1.677417 16 1 0 -0.844339 -1.231002 2.478663 17 1 0 -2.066619 -2.510495 0.717828 18 1 0 -2.419871 -1.132022 -1.345016 19 1 0 -2.405349 1.125293 -1.345892 20 1 0 -2.071382 2.510134 0.719810 21 1 0 -0.849637 1.231567 2.481677 22 1 0 -3.883686 1.129007 -0.317402 23 1 0 -3.888864 -1.124580 -0.303270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409193 0.000000 3 C 2.272695 1.409199 0.000000 4 C 2.303705 2.356163 1.497288 0.000000 5 C 1.497286 2.356160 2.303707 1.348704 0.000000 6 H 3.379190 3.382715 2.267980 1.090225 2.216424 7 H 2.267970 3.382707 3.379193 2.216429 1.090224 8 O 3.403842 2.241689 1.216770 2.506900 3.504512 9 O 1.216772 2.241691 3.403847 3.504510 2.506894 10 C 3.853222 3.999476 4.258706 4.312581 4.080076 11 C 4.024419 4.563445 4.753852 4.374991 3.916798 12 C 4.616511 5.166222 4.976921 4.256061 4.007849 13 C 4.973206 5.162594 4.612320 4.002892 4.251665 14 C 4.755486 4.565038 4.025950 3.918250 4.376656 15 C 4.260992 4.001671 3.855166 4.081886 4.314750 16 H 3.941545 4.025961 4.596700 4.889313 4.537224 17 H 4.248047 5.019845 5.427217 4.994256 4.262960 18 H 4.286111 5.054471 4.849088 3.854208 3.435611 19 H 4.833725 5.039709 4.271703 3.419983 3.838446 20 H 5.430844 5.023719 4.252308 4.267010 4.998029 21 H 4.602016 4.031753 3.947035 4.541963 4.894180 22 H 6.096977 6.261078 5.660172 5.053357 5.346482 23 H 5.666145 6.264250 6.100249 5.352941 5.061975 6 7 8 9 10 6 H 0.000000 7 H 2.761137 0.000000 8 O 2.925684 4.564767 0.000000 9 O 4.564762 2.925663 4.446540 0.000000 10 C 4.903773 4.478029 4.862469 4.148135 0.000000 11 C 4.862062 3.982749 5.554964 4.281196 1.342117 12 C 4.414069 3.909649 5.751257 5.129427 2.487110 13 C 3.904280 4.410004 5.125726 5.748040 2.896500 14 C 3.983817 4.863742 4.282635 5.556430 2.425438 15 C 4.479346 4.905925 4.149839 4.864593 1.448282 16 H 5.629640 4.989856 5.164348 3.965468 1.100600 17 H 5.565620 4.137314 6.334109 4.218820 2.133595 18 H 3.973735 3.089323 5.768352 4.817761 3.214324 19 H 3.075148 3.959214 4.805455 5.753589 3.682597 20 H 4.141090 5.569126 4.223144 6.337296 3.438536 21 H 4.993815 5.634092 3.970760 5.169256 2.185820 22 H 4.826713 5.434974 6.069350 6.847141 3.683637 23 H 5.441672 4.838250 6.848500 6.075110 3.203948 11 12 13 14 15 11 C 0.000000 12 C 1.481944 0.000000 13 C 2.546491 1.521735 0.000000 14 C 2.818138 2.546481 1.481949 0.000000 15 C 2.425431 2.896469 2.487122 1.342115 0.000000 16 H 2.138386 3.495430 3.995691 3.393019 2.185825 17 H 1.101324 2.191504 3.527429 3.919409 3.438532 18 H 2.122125 1.125386 2.168220 3.299065 3.689600 19 H 3.292991 2.168434 1.125452 2.121655 3.210048 20 H 3.919405 3.527409 2.191502 1.101323 2.133593 21 H 3.393010 3.995650 3.495437 2.138378 1.100598 22 H 3.296190 2.166994 1.125525 2.120093 3.208285 23 H 2.119617 1.125583 2.167186 3.290061 3.676520 16 17 18 19 20 16 H 0.000000 17 H 2.496320 0.000000 18 H 4.136740 2.506052 0.000000 19 H 4.755639 4.194357 2.257361 0.000000 20 H 4.312227 5.020632 4.201220 2.509273 0.000000 21 H 2.462576 4.312219 4.764007 4.133016 2.496311 22 H 4.756601 4.197548 2.882879 1.800913 2.503551 23 H 4.125483 2.506786 1.800897 2.889603 4.190595 21 22 23 21 H 0.000000 22 H 4.129263 0.000000 23 H 4.748079 2.253637 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): 1.1097247 0.5660160 0.4881796 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 437.5413171919 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) = -0.934348439536E-01 A.U. after 11 cycles Convg = 0.3682D-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=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.93D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.20D-04 Max=8.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.64D-07 Max=8.75D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-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 0.000193664 0.000001341 -0.000077431 2 8 0.000173573 0.000000089 -0.000051996 3 6 0.000192271 -0.000001321 -0.000076925 4 6 0.000291902 0.000001248 -0.000137509 5 6 0.000292945 -0.000001685 -0.000138019 6 1 0.000030922 -0.000001604 -0.000012799 7 1 0.000031142 0.000001629 -0.000012813 8 8 0.000214911 -0.000001934 -0.000075064 9 8 0.000217791 0.000002054 -0.000075968 10 6 -0.000249984 -0.000000197 0.000101452 11 6 -0.000241250 0.000000154 0.000095319 12 6 -0.000249728 0.000000532 0.000101052 13 6 -0.000228316 0.000000358 0.000086545 14 6 -0.000248145 -0.000000261 0.000100415 15 6 -0.000259055 -0.000000231 0.000108007 16 1 -0.000020800 -0.000000058 0.000008409 17 1 -0.000019440 0.000000047 0.000007421 18 1 -0.000022630 -0.000001159 0.000008127 19 1 -0.000016431 -0.000001331 0.000008316 20 1 -0.000021070 0.000000012 0.000008613 21 1 -0.000022991 -0.000000109 0.000009722 22 1 -0.000018210 0.000000965 0.000004603 23 1 -0.000021071 0.000001460 0.000010523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292945 RMS 0.000111778 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 15.78977 # 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 1.783123 -1.136179 -0.468294 2 8 0 2.257081 0.000246 0.217066 3 6 0 1.782657 1.136515 -0.468243 4 6 0 0.983952 0.674379 -1.647386 5 6 0 0.984310 -0.674320 -1.647471 6 1 0 0.513396 1.380530 -2.331871 7 1 0 0.514218 -1.380646 -2.332092 8 8 0 2.085061 2.223488 -0.012660 9 8 0 2.085819 -2.223056 -0.012670 10 6 0 -1.411979 -0.724075 1.680405 11 6 0 -2.068977 -1.409233 0.731627 12 6 0 -2.835863 -0.761306 -0.358427 13 6 0 -2.831013 0.760411 -0.362217 14 6 0 -2.071192 1.408887 0.732455 15 6 0 -1.414468 0.724198 1.681758 16 1 0 -0.854328 -1.231017 2.482488 17 1 0 -2.076272 -2.510480 0.721406 18 1 0 -2.431976 -1.132714 -1.340955 19 1 0 -2.413799 1.124634 -1.341954 20 1 0 -2.081957 2.510120 0.724083 21 1 0 -0.860809 1.231542 2.486344 22 1 0 -3.893192 1.129684 -0.315061 23 1 0 -3.899747 -1.123823 -0.297569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409189 0.000000 3 C 2.272694 1.409196 0.000000 4 C 2.303704 2.356160 1.497290 0.000000 5 C 1.497289 2.356158 2.303706 1.348699 0.000000 6 H 3.379193 3.382705 2.267967 1.090225 2.216432 7 H 2.267956 3.382697 3.379197 2.216439 1.090224 8 O 3.403840 2.241690 1.216764 2.506892 3.504504 9 O 1.216766 2.241691 3.403846 3.504502 2.506886 10 C 3.872391 4.015969 4.276000 4.332477 4.101151 11 C 4.043889 4.578884 4.770283 4.395624 3.939894 12 C 4.635475 5.181624 4.994448 4.279439 4.032732 13 C 4.989845 5.177076 4.630188 4.026539 4.273994 14 C 4.772306 4.580813 4.045740 3.941707 4.397715 15 C 4.278822 4.018669 3.874805 4.103426 4.335177 16 H 3.958820 4.040917 4.611475 4.905677 4.554894 17 H 4.266031 5.033493 5.441247 5.011933 4.283717 18 H 4.304488 5.069348 4.865610 3.876603 3.460505 19 H 4.846515 5.050931 4.286461 3.441036 3.857035 20 H 5.445741 5.038232 4.271261 4.288777 5.016664 21 H 4.618048 4.048080 3.965668 4.560844 4.911741 22 H 6.113768 6.275718 5.677919 5.076310 5.368405 23 H 5.685447 6.279722 6.117840 5.376435 5.087072 6 7 8 9 10 6 H 0.000000 7 H 2.761177 0.000000 8 O 2.925653 4.564767 0.000000 9 O 4.564760 2.925628 4.446544 0.000000 10 C 4.922885 4.499050 4.876873 4.165098 0.000000 11 C 4.882258 4.007503 5.568362 4.298676 1.342113 12 C 4.438410 3.937255 5.765765 5.145796 2.487100 13 C 3.930541 4.433408 5.141066 5.761814 2.896492 14 C 4.008865 4.884392 4.300373 5.570186 2.425428 15 C 4.500738 4.925565 4.167209 4.879489 1.448276 16 H 5.645254 5.007543 5.176811 3.981761 1.100591 17 H 5.582906 4.160650 6.345550 4.236094 2.133591 18 H 3.996690 3.118314 5.782049 4.833598 3.214965 19 H 3.100627 3.978704 4.818116 5.763730 3.681851 20 H 4.165415 5.587342 4.241342 6.349498 3.438523 21 H 5.012568 5.650801 3.988374 5.182851 2.185810 22 H 4.852676 5.458519 6.085011 6.861551 3.684389 23 H 5.466809 4.867065 6.863205 6.092330 3.203306 11 12 13 14 15 11 C 0.000000 12 C 1.481938 0.000000 13 C 2.546478 1.521730 0.000000 14 C 2.818121 2.546464 1.481943 0.000000 15 C 2.425419 2.896452 2.487115 1.342110 0.000000 16 H 2.138375 3.495413 3.995675 3.393003 2.185816 17 H 1.101319 2.191490 3.527408 3.919386 3.438518 18 H 2.122223 1.125358 2.168198 3.299839 3.690561 19 H 3.292282 2.168463 1.125438 2.121639 3.209648 20 H 3.919382 3.527383 2.191487 1.101318 2.133588 21 H 3.392992 3.995623 3.495422 2.138366 1.100589 22 H 3.296879 2.166949 1.125526 2.120124 3.208702 23 H 2.119533 1.125598 2.167190 3.289252 3.675531 16 17 18 19 20 16 H 0.000000 17 H 2.496315 0.000000 18 H 4.137313 2.505613 0.000000 19 H 4.754724 4.193499 2.257422 0.000000 20 H 4.312212 5.020605 4.202040 2.509622 0.000000 21 H 2.462571 4.312203 4.765134 4.132684 2.496303 22 H 4.757508 4.198363 2.882023 1.800872 2.503197 23 H 4.124898 2.507227 1.800857 2.890388 4.189711 21 22 23 21 H 0.000000 22 H 4.129599 0.000000 23 H 4.746900 2.253584 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): 1.1090174 0.5615332 0.4849773 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 437.0552370072 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) = -0.935034617317E-01 A.U. after 11 cycles Convg = 0.3804D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=8.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.65D-07 Max=8.82D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-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 0.000183781 0.000001244 -0.000071012 2 8 0.000166072 0.000000088 -0.000047637 3 6 0.000182179 -0.000001236 -0.000070429 4 6 0.000275186 0.000001167 -0.000126215 5 6 0.000276373 -0.000001678 -0.000126797 6 1 0.000029070 -0.000001556 -0.000011642 7 1 0.000029311 0.000001587 -0.000011649 8 8 0.000203834 -0.000001955 -0.000068127 9 8 0.000207183 0.000002067 -0.000069184 10 6 -0.000226516 -0.000000123 0.000085886 11 6 -0.000227194 0.000000062 0.000085635 12 6 -0.000248426 0.000000442 0.000100500 13 6 -0.000222313 0.000000181 0.000082726 14 6 -0.000235641 -0.000000100 0.000092274 15 6 -0.000237723 -0.000000396 0.000093997 16 1 -0.000018093 -0.000000028 0.000006553 17 1 -0.000018176 0.000000075 0.000006551 18 1 -0.000023855 -0.000001245 0.000008110 19 1 -0.000016076 -0.000001641 0.000007798 20 1 -0.000020182 0.000000012 0.000008056 21 1 -0.000020690 -0.000000079 0.000008323 22 1 -0.000017601 0.000001214 0.000004522 23 1 -0.000020502 0.000001897 0.000011759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276373 RMS 0.000105329 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 16.04862 # 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 1.791340 -1.136179 -0.471339 2 8 0 2.262797 0.000251 0.215727 3 6 0 1.790797 1.136514 -0.471258 4 6 0 0.996034 0.674365 -1.653060 5 6 0 0.996452 -0.674330 -1.653171 6 1 0 0.527946 1.380529 -2.339221 7 1 0 0.528906 -1.380684 -2.339505 8 8 0 2.091892 2.223492 -0.014836 9 8 0 2.092773 -2.223054 -0.014887 10 6 0 -1.421812 -0.724084 1.683981 11 6 0 -2.079028 -1.409223 0.735344 12 6 0 -2.847142 -0.761283 -0.353830 13 6 0 -2.840977 0.760422 -0.358526 14 6 0 -2.081678 1.408880 0.736512 15 6 0 -1.424874 0.724182 1.685747 16 1 0 -0.863473 -1.231034 2.485569 17 1 0 -2.085813 -2.510465 0.724742 18 1 0 -2.445433 -1.133603 -1.336874 19 1 0 -2.422497 1.123764 -1.338037 20 1 0 -2.092718 2.510107 0.728334 21 1 0 -0.871505 1.231513 2.490531 22 1 0 -3.902906 1.130572 -0.312684 23 1 0 -3.911242 -1.122850 -0.290810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409186 0.000000 3 C 2.272693 1.409194 0.000000 4 C 2.303702 2.356159 1.497293 0.000000 5 C 1.497291 2.356156 2.303705 1.348695 0.000000 6 H 3.379196 3.382697 2.267956 1.090226 2.216440 7 H 2.267944 3.382687 3.379202 2.216448 1.090225 8 O 3.403839 2.241689 1.216758 2.506886 3.504498 9 O 1.216761 2.241691 3.403845 3.504495 2.506879 10 C 3.890961 4.031970 4.292755 4.351722 4.121537 11 C 4.063298 4.594351 4.786670 4.416086 3.962783 12 C 4.655091 5.197674 5.012575 4.303381 4.058210 13 C 5.006814 5.191930 4.648386 4.050417 4.296567 14 C 4.789206 4.596729 4.065582 3.965082 4.418737 15 C 4.296277 4.035338 3.893999 4.124428 4.355116 16 H 3.974964 4.054850 4.625285 4.921032 4.571478 17 H 4.283876 5.047098 5.455179 5.029400 4.304210 18 H 4.324281 5.085629 4.883479 3.900309 3.486767 19 H 4.859520 5.062455 4.301548 3.462304 3.875779 20 H 5.460817 5.052985 4.290393 4.310612 5.035393 21 H 4.633507 4.063815 3.983601 4.579024 4.928668 22 H 6.130887 6.290687 5.695914 5.099446 5.390574 23 H 5.705455 6.295768 6.136004 5.400654 5.112989 6 7 8 9 10 6 H 0.000000 7 H 2.761213 0.000000 8 O 2.925626 4.564767 0.000000 9 O 4.564759 2.925597 4.446547 0.000000 10 C 4.941367 4.519388 4.890839 4.181552 0.000000 11 C 4.902242 4.031976 5.581753 4.316143 1.342110 12 C 4.463223 3.965384 5.780819 5.162792 2.487091 13 C 3.956934 4.456987 5.156734 5.775908 2.896484 14 C 4.033742 4.904967 4.318195 5.584048 2.425418 15 C 4.521578 4.944732 4.184203 4.894099 1.448271 16 H 5.659939 5.024187 5.188445 3.996971 1.100584 17 H 5.599950 4.183631 6.356929 4.253262 2.133587 18 H 4.020763 3.148493 5.796998 4.850759 3.215753 19 H 3.126245 3.998247 4.831146 5.774044 3.680829 20 H 4.189716 5.605605 4.259743 6.361881 3.438512 21 H 5.030624 5.666919 4.005323 5.195970 2.185800 22 H 4.878707 5.482278 6.100885 6.876312 3.685410 23 H 5.492657 4.896789 6.878357 6.110220 3.202510 11 12 13 14 15 11 C 0.000000 12 C 1.481933 0.000000 13 C 2.546463 1.521725 0.000000 14 C 2.818104 2.546446 1.481938 0.000000 15 C 2.425407 2.896434 2.487109 1.342106 0.000000 16 H 2.138367 3.495396 3.995660 3.392988 2.185808 17 H 1.101315 2.191478 3.527385 3.919365 3.438505 18 H 2.122335 1.125330 2.168168 3.300828 3.691767 19 H 3.291337 2.168500 1.125427 2.121604 3.209079 20 H 3.919359 3.527354 2.191473 1.101313 2.133584 21 H 3.392975 3.995593 3.495407 2.138354 1.100581 22 H 3.297795 2.166898 1.125524 2.120174 3.209287 23 H 2.119436 1.125616 2.167202 3.288214 3.674280 16 17 18 19 20 16 H 0.000000 17 H 2.496312 0.000000 18 H 4.138014 2.505062 0.000000 19 H 4.753482 4.192378 2.257484 0.000000 20 H 4.312198 5.020578 4.203107 2.510098 0.000000 21 H 2.462565 4.312187 4.766555 4.132205 2.496297 22 H 4.758735 4.199432 2.880917 1.800835 2.502722 23 H 4.124183 2.507790 1.800823 2.891422 4.188563 21 22 23 21 H 0.000000 22 H 4.130084 0.000000 23 H 4.745407 2.253544 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): 1.1084075 0.5570954 0.4817796 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 436.5735726863 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) = -0.935681839956E-01 A.U. after 11 cycles Convg = 0.3643D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=8.73D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.09D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=8.88D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.95 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 0.000174482 0.000001155 -0.000065074 2 8 0.000158816 0.000000076 -0.000043512 3 6 0.000172617 -0.000001150 -0.000064404 4 6 0.000259548 0.000001080 -0.000115819 5 6 0.000260897 -0.000001678 -0.000116483 6 1 0.000027336 -0.000001504 -0.000010582 7 1 0.000027601 0.000001546 -0.000010585 8 8 0.000193274 -0.000001976 -0.000061681 9 8 0.000197168 0.000002076 -0.000062919 10 6 -0.000204403 -0.000000148 0.000071203 11 6 -0.000213759 0.000000137 0.000076327 12 6 -0.000247681 0.000000177 0.000100427 13 6 -0.000215584 -0.000000067 0.000078448 14 6 -0.000224143 -0.000000059 0.000085076 15 6 -0.000218360 -0.000000501 0.000081332 16 1 -0.000015597 0.000000069 0.000004653 17 1 -0.000016925 0.000000134 0.000005678 18 1 -0.000025374 -0.000001257 0.000008569 19 1 -0.000015506 -0.000002078 0.000007418 20 1 -0.000019412 -0.000000009 0.000007598 21 1 -0.000018673 -0.000000063 0.000007067 22 1 -0.000016795 0.000001486 0.000004175 23 1 -0.000019528 0.000002552 0.000013088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260897 RMS 0.000099375 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 16.30747 # 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 1.799599 -1.136180 -0.474289 2 8 0 2.268585 0.000256 0.214449 3 6 0 1.798962 1.136513 -0.474172 4 6 0 1.008091 0.674348 -1.658579 5 6 0 1.008582 -0.674343 -1.658723 6 1 0 0.542422 1.380522 -2.346375 7 1 0 0.543551 -1.380725 -2.346735 8 8 0 2.098749 2.223495 -0.016914 9 8 0 2.099781 -2.223052 -0.017016 10 6 0 -1.431181 -0.724095 1.687077 11 6 0 -2.089013 -1.409212 0.738857 12 6 0 -2.859049 -0.761255 -0.348943 13 6 0 -2.851168 0.760433 -0.354828 14 6 0 -2.092247 1.408873 0.740477 15 6 0 -1.435000 0.724164 1.689391 16 1 0 -0.871686 -1.231054 2.487845 17 1 0 -2.095176 -2.510449 0.727789 18 1 0 -2.460421 -1.134753 -1.332761 19 1 0 -2.431251 1.122609 -1.334150 20 1 0 -2.103706 2.510093 0.732598 21 1 0 -0.881766 1.231478 2.494268 22 1 0 -3.912750 1.131740 -0.310444 23 1 0 -3.923401 -1.121588 -0.282817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409182 0.000000 3 C 2.272693 1.409192 0.000000 4 C 2.303701 2.356157 1.497295 0.000000 5 C 1.497292 2.356154 2.303706 1.348691 0.000000 6 H 3.379200 3.382690 2.267946 1.090226 2.216448 7 H 2.267932 3.382679 3.379207 2.216457 1.090225 8 O 3.403836 2.241688 1.216753 2.506881 3.504493 9 O 1.216757 2.241689 3.403845 3.504489 2.506873 10 C 3.908869 4.047418 4.308908 4.370252 4.141171 11 C 4.082594 4.609801 4.802969 4.436324 3.985413 12 C 4.675392 5.214397 5.031329 4.327918 4.084318 13 C 5.024047 5.207093 4.666839 4.074439 4.319305 14 C 4.806186 4.612783 4.085470 3.988370 4.439718 15 C 4.313354 4.051671 3.912742 4.144886 4.374561 16 H 3.989862 4.067647 4.638025 4.935275 4.586868 17 H 4.301498 5.060590 5.468944 5.046578 4.324354 18 H 4.345659 5.103490 4.902874 3.925504 3.514572 19 H 4.872534 5.074080 4.316765 3.483571 3.894463 20 H 5.476101 5.068006 4.309737 4.332547 5.054245 21 H 4.648425 4.078994 4.000870 4.596530 4.944988 22 H 6.148271 6.305923 5.714060 5.122631 5.412883 23 H 5.726221 6.312408 6.154760 5.425654 5.139806 6 7 8 9 10 6 H 0.000000 7 H 2.761247 0.000000 8 O 2.925602 4.564769 0.000000 9 O 4.564759 2.925570 4.446547 0.000000 10 C 4.959159 4.538984 4.904313 4.197439 0.000000 11 C 4.921963 4.056117 5.595097 4.333553 1.342107 12 C 4.488535 3.994071 5.796442 5.180446 2.487080 13 C 3.983368 4.480666 5.172661 5.790267 2.896475 14 C 4.058441 4.925461 4.336093 5.598015 2.425410 15 C 4.541852 4.963420 4.200817 4.908420 1.448266 16 H 5.673597 5.039688 5.199155 4.010985 1.100577 17 H 5.616677 4.206169 6.368189 4.270246 2.133584 18 H 4.046120 3.180015 5.813375 4.869397 3.216738 19 H 3.151801 4.017643 4.844375 5.784336 3.679439 20 H 4.214024 5.623943 4.278381 6.374472 3.438502 21 H 5.048005 5.682468 4.021643 5.208641 2.185791 22 H 4.904636 5.506140 6.116879 6.891390 3.686787 23 H 5.519275 4.927532 6.893953 6.128833 3.201506 11 12 13 14 15 11 C 0.000000 12 C 1.481928 0.000000 13 C 2.546446 1.521720 0.000000 14 C 2.818087 2.546424 1.481934 0.000000 15 C 2.425395 2.896410 2.487103 1.342102 0.000000 16 H 2.138361 3.495381 3.995643 3.392975 2.185801 17 H 1.101310 2.191469 3.527358 3.919344 3.438493 18 H 2.122469 1.125302 2.168125 3.302106 3.693300 19 H 3.290076 2.168545 1.125421 2.121544 3.208283 20 H 3.919338 3.527320 2.191461 1.101308 2.133580 21 H 3.392957 3.995557 3.495393 2.138344 1.100573 22 H 3.299012 2.166840 1.125520 2.120252 3.210094 23 H 2.119321 1.125636 2.167228 3.286866 3.672675 16 17 18 19 20 16 H 0.000000 17 H 2.496312 0.000000 18 H 4.138887 2.504359 0.000000 19 H 4.751802 4.190901 2.257551 0.000000 20 H 4.312186 5.020552 4.204504 2.510746 0.000000 21 H 2.462561 4.312172 4.768370 4.131530 2.496292 22 H 4.760387 4.200838 2.879475 1.800804 2.502086 23 H 4.123289 2.508518 1.800796 2.892790 4.187059 21 22 23 21 H 0.000000 22 H 4.130765 0.000000 23 H 4.743486 2.253522 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): 1.1078953 0.5527082 0.4785916 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 436.0969734457 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) = -0.936293307662E-01 A.U. after 11 cycles Convg = 0.3716D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.17D-04 Max=8.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-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 0.000165715 0.000001068 -0.000059599 2 8 0.000151852 0.000000072 -0.000039647 3 6 0.000163557 -0.000001077 -0.000058811 4 6 0.000244828 0.000000985 -0.000106215 5 6 0.000246390 -0.000001680 -0.000106986 6 1 0.000025705 -0.000001449 -0.000009618 7 1 0.000025993 0.000001502 -0.000009610 8 8 0.000183219 -0.000001988 -0.000055715 9 8 0.000187749 0.000002070 -0.000057175 10 6 -0.000183507 -0.000000254 0.000057288 11 6 -0.000200866 0.000000398 0.000067194 12 6 -0.000247671 -0.000000327 0.000100888 13 6 -0.000207895 -0.000000463 0.000073465 14 6 -0.000213678 -0.000000135 0.000078835 15 6 -0.000201033 -0.000000572 0.000070045 16 1 -0.000013316 0.000000258 0.000002646 17 1 -0.000015672 0.000000243 0.000004778 18 1 -0.000027335 -0.000001130 0.000009735 19 1 -0.000014685 -0.000002701 0.000007231 20 1 -0.000018775 -0.000000066 0.000007258 21 1 -0.000016960 -0.000000059 0.000005978 22 1 -0.000015696 0.000001766 0.000003490 23 1 -0.000017918 0.000003537 0.000014547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247671 RMS 0.000093887 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 16.56631 # 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 1.807887 -1.136182 -0.477139 2 8 0 2.274433 0.000263 0.213234 3 6 0 1.807134 1.136511 -0.476978 4 6 0 1.020100 0.674328 -1.663933 5 6 0 1.020680 -0.674360 -1.664117 6 1 0 0.556794 1.380508 -2.353319 7 1 0 0.558127 -1.380769 -2.353771 8 8 0 2.105618 2.223498 -0.018891 9 8 0 2.106834 -2.223049 -0.019056 10 6 0 -1.440034 -0.724109 1.689663 11 6 0 -2.098889 -1.409200 0.742137 12 6 0 -2.871633 -0.761218 -0.343720 13 6 0 -2.861496 0.760446 -0.351180 14 6 0 -2.102912 1.408868 0.744365 15 6 0 -1.444864 0.724143 1.692708 16 1 0 -0.878861 -1.231076 2.489242 17 1 0 -2.104272 -2.510431 0.730488 18 1 0 -2.477180 -1.136253 -1.328603 19 1 0 -2.439786 1.121070 -1.330303 20 1 0 -2.114982 2.510079 0.736921 21 1 0 -0.891664 1.231435 2.497611 22 1 0 -3.922606 1.133279 -0.308590 23 1 0 -3.936286 -1.119933 -0.273355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409179 0.000000 3 C 2.272694 1.409192 0.000000 4 C 2.303700 2.356155 1.497297 0.000000 5 C 1.497294 2.356153 2.303706 1.348688 0.000000 6 H 3.379203 3.382684 2.267937 1.090227 2.216455 7 H 2.267922 3.382672 3.379212 2.216466 1.090226 8 O 3.403834 2.241686 1.216748 2.506878 3.504488 9 O 1.216753 2.241687 3.403844 3.504483 2.506869 10 C 3.926045 4.062244 4.324390 4.387994 4.159980 11 C 4.101716 4.625178 4.819120 4.456272 4.007713 12 C 4.696415 5.231830 5.050743 4.353085 4.111094 13 C 5.041448 5.222471 4.685441 4.098479 4.342092 14 C 4.823246 4.628976 4.105402 4.011565 4.460656 15 C 4.330062 4.067679 3.931041 4.164801 4.393517 16 H 4.003378 4.079175 4.649570 4.948281 4.600933 17 H 4.318786 5.073874 5.482451 5.063363 4.344032 18 H 4.368844 5.123159 4.924030 3.952420 3.544142 19 H 4.885263 5.085526 4.331828 3.504526 3.912777 20 H 5.491636 5.083344 4.329346 4.354633 5.073265 21 H 4.662866 4.093694 4.017550 4.613422 4.960755 22 H 6.165827 6.321338 5.732216 5.145672 5.435172 23 H 5.747810 6.329663 6.174130 5.451500 5.167617 6 7 8 9 10 6 H 0.000000 7 H 2.761278 0.000000 8 O 2.925584 4.564771 0.000000 9 O 4.564759 2.925546 4.446547 0.000000 10 C 4.976187 4.557763 4.917234 4.212697 0.000000 11 C 4.941354 4.079852 5.608346 4.350847 1.342105 12 C 4.514376 4.023357 5.812664 5.198797 2.487066 13 C 4.009706 4.504330 5.188753 5.804812 2.896462 14 C 4.082951 4.945872 4.354068 5.612093 2.425404 15 C 4.561555 4.981628 4.217055 4.922462 1.448263 16 H 5.686112 5.053921 5.208831 4.023673 1.100572 17 H 5.632987 4.228139 6.379250 4.286936 2.133583 18 H 4.072976 3.213075 5.831407 4.889706 3.217990 19 H 3.177005 4.036603 4.857555 5.794329 3.677551 20 H 4.238385 5.642392 4.297306 6.387310 3.438494 21 H 5.064758 5.697492 4.037408 5.220925 2.185781 22 H 4.930220 5.529934 6.132861 6.906730 3.688640 23 H 5.546731 4.959427 6.909985 6.148238 3.200217 11 12 13 14 15 11 C 0.000000 12 C 1.481925 0.000000 13 C 2.546424 1.521715 0.000000 14 C 2.818072 2.546396 1.481931 0.000000 15 C 2.425384 2.896378 2.487095 1.342099 0.000000 16 H 2.138357 3.495366 3.995622 3.392963 2.185796 17 H 1.101305 2.191464 3.527326 3.919323 3.438481 18 H 2.122633 1.125272 2.168068 3.303772 3.695276 19 H 3.288386 2.168604 1.125420 2.121452 3.207182 20 H 3.919316 3.527278 2.191453 1.101303 2.133578 21 H 3.392939 3.995511 3.495380 2.138335 1.100566 22 H 3.300632 2.166771 1.125510 2.120366 3.211198 23 H 2.119181 1.125662 2.167269 3.285095 3.670587 16 17 18 19 20 16 H 0.000000 17 H 2.496317 0.000000 18 H 4.139994 2.503454 0.000000 19 H 4.749526 4.188941 2.257633 0.000000 20 H 4.312176 5.020526 4.206342 2.511625 0.000000 21 H 2.462558 4.312158 4.770715 4.130592 2.496291 22 H 4.762607 4.202695 2.877578 1.800778 2.501235 23 H 4.122153 2.509474 1.800779 2.894606 4.185068 21 22 23 21 H 0.000000 22 H 4.131708 0.000000 23 H 4.740982 2.253529 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): 1.1074809 0.5483784 0.4754196 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 435.6262377636 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) = -0.936872093872E-01 A.U. after 11 cycles Convg = 0.3822D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.16D-04 Max=8.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.50D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.69D-07 Max=8.97D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.07D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.04D-08 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 0.000157460 0.000000981 -0.000054560 2 8 0.000145216 0.000000060 -0.000036054 3 6 0.000154949 -0.000001000 -0.000053630 4 6 0.000230913 0.000000881 -0.000097325 5 6 0.000232695 -0.000001679 -0.000098211 6 1 0.000024160 -0.000001387 -0.000008737 7 1 0.000024471 0.000001454 -0.000008718 8 8 0.000173660 -0.000001996 -0.000050216 9 8 0.000178930 0.000002051 -0.000051939 10 6 -0.000163651 -0.000000425 0.000043991 11 6 -0.000188462 0.000000872 0.000057956 12 6 -0.000248693 -0.000001153 0.000101934 13 6 -0.000199000 -0.000001113 0.000067403 14 6 -0.000204328 -0.000000327 0.000073587 15 6 -0.000185835 -0.000000658 0.000060202 16 1 -0.000011264 0.000000585 0.000000456 17 1 -0.000014398 0.000000430 0.000003820 18 1 -0.000029960 -0.000000744 0.000011988 19 1 -0.000013596 -0.000003619 0.000007366 20 1 -0.000018293 -0.000000179 0.000007052 21 1 -0.000015572 -0.000000064 0.000005084 22 1 -0.000014121 0.000002007 0.000002372 23 1 -0.000015281 0.000005022 0.000016179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248693 RMS 0.000088850 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 16.82515 # 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 1.816187 -1.136185 -0.479886 2 8 0 2.280328 0.000269 0.212084 3 6 0 1.815294 1.136509 -0.479670 4 6 0 1.032030 0.674305 -1.669109 5 6 0 1.032716 -0.674380 -1.669342 6 1 0 0.571021 1.380487 -2.360033 7 1 0 0.572598 -1.380818 -2.360596 8 8 0 2.112479 2.223500 -0.020761 9 8 0 2.113921 -2.223044 -0.021006 10 6 0 -1.448311 -0.724124 1.691699 11 6 0 -2.108595 -1.409187 0.745150 12 6 0 -2.884954 -0.761168 -0.338103 13 6 0 -2.871835 0.760456 -0.347658 14 6 0 -2.113689 1.408863 0.748196 15 6 0 -1.454495 0.724118 1.695725 16 1 0 -0.884870 -1.231098 2.489671 17 1 0 -2.112981 -2.510410 0.732753 18 1 0 -2.496020 -1.138222 -1.324374 19 1 0 -2.447715 1.119006 -1.326510 20 1 0 -2.126627 2.510064 0.741372 21 1 0 -0.901309 1.231381 2.500646 22 1 0 -3.932311 1.135312 -0.307467 23 1 0 -3.949973 -1.117744 -0.262118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409176 0.000000 3 C 2.272695 1.409192 0.000000 4 C 2.303699 2.356154 1.497298 0.000000 5 C 1.497296 2.356151 2.303707 1.348686 0.000000 6 H 3.379206 3.382679 2.267930 1.090228 2.216461 7 H 2.267913 3.382665 3.379217 2.216475 1.090227 8 O 3.403831 2.241683 1.216743 2.506876 3.504485 9 O 1.216749 2.241684 3.403844 3.504478 2.506865 10 C 3.942401 4.076366 4.339115 4.404853 4.177866 11 C 4.120577 4.640407 4.835045 4.475836 4.029584 12 C 4.718206 5.250013 5.070853 4.378918 4.138583 13 C 5.058882 5.237937 4.704043 4.122355 4.364760 14 C 4.840391 4.645314 4.125378 4.034661 4.481547 15 C 4.346420 4.083387 3.948915 4.184184 4.411994 16 H 4.015343 4.089273 4.659768 4.959891 4.613508 17 H 4.335591 5.086824 5.495574 5.079611 4.363081 18 H 4.394121 5.144937 4.947258 3.981361 3.575771 19 H 4.897297 5.096395 4.346342 3.524735 3.930289 20 H 5.507484 5.099065 4.349291 4.376933 5.092511 21 H 4.676935 4.108037 4.033759 4.629794 4.976060 22 H 6.183418 6.336809 5.750184 5.168295 5.457214 23 H 5.770300 6.347556 6.194133 5.478267 5.196541 6 7 8 9 10 6 H 0.000000 7 H 2.761306 0.000000 8 O 2.925569 4.564774 0.000000 9 O 4.564759 2.925526 4.446544 0.000000 10 C 4.992356 4.575633 4.929527 4.227248 0.000000 11 C 4.960321 4.103079 5.621433 4.367952 1.342104 12 C 4.540776 4.053284 5.829518 5.217891 2.487048 13 C 4.035759 4.527813 5.204877 5.819428 2.896442 14 C 4.107257 4.966191 4.372119 5.626288 2.425399 15 C 4.580688 4.999360 4.232939 4.936246 1.448260 16 H 5.697335 5.066726 5.217338 4.034874 1.100567 17 H 5.648741 4.249368 6.390008 4.303189 2.133584 18 H 4.101613 3.247927 5.851397 4.911942 3.219607 19 H 3.201455 4.054719 4.870345 5.803634 3.674986 20 H 4.262858 5.661005 4.316594 6.400451 3.438488 21 H 5.080963 5.712062 4.052741 5.232915 2.185773 22 H 4.955112 5.553418 6.148646 6.922250 3.691128 23 H 5.575105 4.992641 6.926434 6.168520 3.198538 11 12 13 14 15 11 C 0.000000 12 C 1.481924 0.000000 13 C 2.546393 1.521711 0.000000 14 C 2.818057 2.546356 1.481929 0.000000 15 C 2.425372 2.896332 2.487084 1.342097 0.000000 16 H 2.138357 3.495350 3.995592 3.392952 2.185793 17 H 1.101301 2.191465 3.527281 3.919303 3.438471 18 H 2.122840 1.125242 2.167992 3.305959 3.697848 19 H 3.286113 2.168681 1.125427 2.121319 3.205671 20 H 3.919294 3.527220 2.191449 1.101298 2.133578 21 H 3.392920 3.995446 3.495365 2.138328 1.100558 22 H 3.302790 2.166687 1.125496 2.120529 3.212699 23 H 2.119009 1.125693 2.167334 3.282745 3.667835 16 17 18 19 20 16 H 0.000000 17 H 2.496328 0.000000 18 H 4.141421 2.502277 0.000000 19 H 4.746441 4.186319 2.257745 0.000000 20 H 4.312169 5.020499 4.208770 2.512822 0.000000 21 H 2.462558 4.312144 4.773772 4.129300 2.496293 22 H 4.765583 4.205152 2.875063 1.800760 2.500101 23 H 4.120685 2.510741 1.800774 2.897026 4.182412 21 22 23 21 H 0.000000 22 H 4.133002 0.000000 23 H 4.737679 2.253582 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): 1.1071648 0.5441149 0.4722713 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 435.1624259129 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) = -0.937421273780E-01 A.U. after 11 cycles Convg = 0.3808D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.09D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.15D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.02D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.15D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.08 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 0.000149687 0.000000899 -0.000049915 2 8 0.000138950 0.000000040 -0.000032749 3 6 0.000146779 -0.000000928 -0.000048831 4 6 0.000217663 0.000000765 -0.000089066 5 6 0.000219715 -0.000001675 -0.000090091 6 1 0.000022685 -0.000001313 -0.000007938 7 1 0.000023014 0.000001398 -0.000007902 8 8 0.000164581 -0.000001985 -0.000045162 9 8 0.000170712 0.000002007 -0.000047222 10 6 -0.000144618 -0.000000628 0.000031163 11 6 -0.000176534 0.000001592 0.000048202 12 6 -0.000251241 -0.000002413 0.000103597 13 6 -0.000188666 -0.000002178 0.000059726 14 6 -0.000196255 -0.000000613 0.000069360 15 6 -0.000172889 -0.000000812 0.000051900 16 1 -0.000009456 0.000001112 -0.000002041 17 1 -0.000013076 0.000000743 0.000002755 18 1 -0.000033588 0.000000122 0.000015972 19 1 -0.000012264 -0.000005032 0.000008108 20 1 -0.000017993 -0.000000395 0.000007002 21 1 -0.000014532 -0.000000086 0.000004429 22 1 -0.000011710 0.000002092 0.000000688 23 1 -0.000010965 0.000007289 0.000018012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251241 RMS 0.000084274 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: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 17.08398 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824474 -1.136189 -0.482523 2 8 0 2.286255 0.000276 0.210999 3 6 0 1.823411 1.136506 -0.482240 4 6 0 1.043830 0.674277 -1.674089 5 6 0 1.044646 -0.674405 -1.674380 6 1 0 0.585038 1.380458 -2.366490 7 1 0 0.586909 -1.380871 -2.367187 8 8 0 2.119310 2.223500 -0.022522 9 8 0 2.121028 -2.223040 -0.022867 10 6 0 -1.455932 -0.724141 1.693138 11 6 0 -2.118047 -1.409172 0.747845 12 6 0 -2.899080 -0.761100 -0.332012 13 6 0 -2.882006 0.760461 -0.344371 14 6 0 -2.124599 1.408860 0.752000 15 6 0 -1.463937 0.724088 1.698485 16 1 0 -0.889546 -1.231118 2.489015 17 1 0 -2.121136 -2.510383 0.734471 18 1 0 -2.517346 -1.140816 -1.320038 19 1 0 -2.454508 1.116226 -1.322787 20 1 0 -2.138749 2.510045 0.746039 21 1 0 -0.910860 1.231311 2.503496 22 1 0 -3.941631 1.137998 -0.307554 23 1 0 -3.964545 -1.114826 -0.248698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409173 0.000000 3 C 2.272696 1.409193 0.000000 4 C 2.303698 2.356153 1.497300 0.000000 5 C 1.497297 2.356150 2.303709 1.348683 0.000000 6 H 3.379208 3.382675 2.267924 1.090230 2.216466 7 H 2.267905 3.382660 3.379223 2.216483 1.090228 8 O 3.403828 2.241680 1.216739 2.506875 3.504482 9 O 1.216746 2.241679 3.403843 3.504474 2.506863 10 C 3.957822 4.089680 4.352972 4.420702 4.194705 11 C 4.139058 4.655387 4.850637 4.494885 4.050887 12 C 4.740813 5.268990 5.091699 4.405453 4.166827 13 C 5.076152 5.253308 4.722432 4.145813 4.387067 14 C 4.857623 4.661805 4.145395 4.057642 4.502380 15 C 4.362462 4.098837 3.966397 4.203050 4.430011 16 H 4.025538 4.097731 4.668419 4.969900 4.624380 17 H 4.351703 5.099268 5.508142 5.095118 4.381273 18 H 4.421861 5.169212 4.972954 4.012716 3.609832 19 H 4.908065 5.106141 4.359761 3.543600 3.946398 20 H 5.523724 5.115259 4.369667 4.399531 5.112060 21 H 4.690781 4.122201 4.049672 4.645785 4.991033 22 H 6.200848 6.352156 5.767688 5.190113 5.478684 23 H 5.793779 6.366104 6.214779 5.506038 5.226714 6 7 8 9 10 6 H 0.000000 7 H 2.761330 0.000000 8 O 2.925559 4.564778 0.000000 9 O 4.564760 2.925510 4.446541 0.000000 10 C 5.007543 4.592466 4.941097 4.240992 0.000000 11 C 4.978734 4.125653 5.634268 4.384761 1.342105 12 C 4.567763 4.083892 5.847039 5.237778 2.487022 13 C 4.061251 4.550875 5.220846 5.833951 2.896407 14 C 4.131334 4.986402 4.390249 5.640608 2.425396 15 C 4.599255 5.016624 4.248502 4.949807 1.448260 16 H 5.707071 5.077898 5.224502 4.044380 1.100564 17 H 5.663743 4.269612 6.400318 4.318805 2.133589 18 H 4.132394 3.284897 5.873735 4.936433 3.221716 19 H 3.224589 4.071423 4.882270 5.811714 3.671500 20 H 4.287520 5.679843 4.336343 6.413970 3.438487 21 H 5.096736 5.726287 4.067818 5.244749 2.185766 22 H 4.978829 5.576241 6.163974 6.937828 3.694459 23 H 5.604480 5.027376 6.943261 6.189777 3.196327 11 12 13 14 15 11 C 0.000000 12 C 1.481925 0.000000 13 C 2.546346 1.521707 0.000000 14 C 2.818043 2.546297 1.481930 0.000000 15 C 2.425361 2.896263 2.487067 1.342095 0.000000 16 H 2.138362 3.495332 3.995543 3.392943 2.185794 17 H 1.101296 2.191478 3.527214 3.919283 3.438464 18 H 2.123110 1.125211 2.167892 3.308843 3.701219 19 H 3.283041 2.168786 1.125443 2.121136 3.203606 20 H 3.919272 3.527136 2.191453 1.101292 2.133581 21 H 3.392899 3.995351 3.495348 2.138322 1.100551 22 H 3.305662 2.166584 1.125476 2.120761 3.214729 23 H 2.118795 1.125735 2.167429 3.279602 3.664174 16 17 18 19 20 16 H 0.000000 17 H 2.496349 0.000000 18 H 4.143281 2.500740 0.000000 19 H 4.742254 4.182790 2.257918 0.000000 20 H 4.312166 5.020471 4.211982 2.514454 0.000000 21 H 2.462565 4.312133 4.777782 4.127534 2.496302 22 H 4.769564 4.208408 2.871708 1.800752 2.498590 23 H 4.118764 2.512440 1.800786 2.900254 4.178842 21 22 23 21 H 0.000000 22 H 4.134765 0.000000 23 H 4.733279 2.253710 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): 1.1069476 0.5399306 0.4691576 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 434.7070769892 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) = -0.937944157928E-01 A.U. after 11 cycles Convg = 0.4301D-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=3.68D-02 Max=4.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.12 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 0.000142383 0.000000808 -0.000045676 2 8 0.000133100 0.000000018 -0.000029725 3 6 0.000139006 -0.000000850 -0.000044378 4 6 0.000204985 0.000000635 -0.000081375 5 6 0.000207338 -0.000001657 -0.000082564 6 1 0.000021264 -0.000001225 -0.000007215 7 1 0.000021613 0.000001331 -0.000007165 8 8 0.000155992 -0.000001960 -0.000040539 9 8 0.000163106 0.000001936 -0.000042996 10 6 -0.000126104 -0.000000750 0.000018612 11 6 -0.000165180 0.000002589 0.000037340 12 6 -0.000256052 -0.000004252 0.000105812 13 6 -0.000176697 -0.000003890 0.000049630 14 6 -0.000189731 -0.000000970 0.000066081 15 6 -0.000162385 -0.000001191 0.000045346 16 1 -0.000007937 0.000001944 -0.000005008 17 1 -0.000011682 0.000001274 0.000001515 18 1 -0.000038735 0.000001868 0.000022754 19 1 -0.000010844 -0.000007276 0.000010052 20 1 -0.000017922 -0.000000795 0.000007138 21 1 -0.000013889 -0.000000144 0.000004049 22 1 -0.000007762 0.000001765 -0.000001735 23 1 -0.000003867 0.000010793 0.000020046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256052 RMS 0.000080224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.34278 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.832708 -1.136195 -0.485043 2 8 0 2.292187 0.000283 0.209979 3 6 0 1.831439 1.136503 -0.484676 4 6 0 1.055428 0.674246 -1.678843 5 6 0 1.056399 -0.674435 -1.679206 6 1 0 0.598753 1.380421 -2.372650 7 1 0 0.600974 -1.380929 -2.373509 8 8 0 2.126075 2.223500 -0.024168 9 8 0 2.128125 -2.223035 -0.024637 10 6 0 -1.462796 -0.724157 1.693922 11 6 0 -2.127129 -1.409154 0.750156 12 6 0 -2.914085 -0.761003 -0.325353 13 6 0 -2.891759 0.760450 -0.341464 14 6 0 -2.135662 1.408857 0.755813 15 6 0 -1.473251 0.724051 1.701049 16 1 0 -0.892679 -1.231130 2.487131 17 1 0 -2.128514 -2.510346 0.735487 18 1 0 -2.541662 -1.144230 -1.315538 19 1 0 -2.459454 1.112473 -1.319155 20 1 0 -2.151487 2.510018 0.751038 21 1 0 -0.920533 1.231220 2.506331 22 1 0 -3.950242 1.141535 -0.309483 23 1 0 -3.980086 -1.110920 -0.232584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409170 0.000000 3 C 2.272698 1.409195 0.000000 4 C 2.303696 2.356151 1.497301 0.000000 5 C 1.497299 2.356149 2.303711 1.348681 0.000000 6 H 3.379210 3.382673 2.267919 1.090231 2.216470 7 H 2.267899 3.382655 3.379230 2.216491 1.090230 8 O 3.403824 2.241676 1.216734 2.506876 3.504481 9 O 1.216744 2.241674 3.403844 3.504470 2.506862 10 C 3.972155 4.102048 4.365814 4.435372 4.210322 11 C 4.156986 4.669974 4.865741 4.513232 4.071420 12 C 4.764275 5.288800 5.113307 4.432709 4.195850 13 C 5.092983 5.268325 4.740309 4.168489 4.408674 14 C 4.874934 4.678447 4.165439 4.080473 4.523127 15 C 4.378228 4.114080 3.983527 4.221418 4.447586 16 H 4.033680 4.104287 4.675269 4.978044 4.633269 17 H 4.366837 5.110969 5.519921 5.109608 4.398293 18 H 4.452516 5.196461 5.001608 4.046962 3.646780 19 H 4.916798 5.114031 4.371349 3.560311 3.960290 20 H 5.540449 5.132032 4.390584 4.422520 5.131994 21 H 4.704606 4.136425 4.065519 4.661580 5.005847 22 H 6.217828 6.367120 5.784337 5.210589 5.499122 23 H 5.818329 6.385299 6.236047 5.534879 5.258271 6 7 8 9 10 6 H 0.000000 7 H 2.761351 0.000000 8 O 2.925553 4.564783 0.000000 9 O 4.564760 2.925497 4.446535 0.000000 10 C 5.021578 4.608089 4.951819 4.253798 0.000000 11 C 4.996407 4.147363 5.646725 4.401124 1.342108 12 C 4.595341 4.115202 5.865253 5.258503 2.486980 13 C 4.085800 4.573171 5.236397 5.848145 2.896341 14 C 4.155131 5.006469 4.408448 5.655053 2.425397 15 C 4.617255 5.033425 4.263786 4.963186 1.448264 16 H 5.715072 5.087166 5.230102 4.051927 1.100562 17 H 5.677726 4.288536 6.409984 4.333510 2.133599 18 H 4.165760 3.324378 5.898899 4.963583 3.224479 19 H 3.245655 4.085943 4.892694 5.817841 3.666766 20 H 4.312451 5.698973 4.356670 6.427950 3.438491 21 H 5.112235 5.740308 4.082875 5.256614 2.185763 22 H 5.000708 5.597909 6.178485 6.953274 3.698896 23 H 5.634929 5.063849 6.960388 6.212108 3.193393 11 12 13 14 15 11 C 0.000000 12 C 1.481932 0.000000 13 C 2.546268 1.521703 0.000000 14 C 2.818030 2.546204 1.481934 0.000000 15 C 2.425350 2.896152 2.487037 1.342096 0.000000 16 H 2.138374 3.495307 3.995456 3.392934 2.185800 17 H 1.101290 2.191507 3.527106 3.919262 3.438459 18 H 2.123468 1.125179 2.167763 3.312640 3.705641 19 H 3.278886 2.168927 1.125473 2.120891 3.200798 20 H 3.919249 3.527004 2.191473 1.101285 2.133589 21 H 3.392875 3.995202 3.495324 2.138319 1.100543 22 H 3.309471 2.166454 1.125448 2.121088 3.217455 23 H 2.118531 1.125791 2.167565 3.275379 3.659273 16 17 18 19 20 16 H 0.000000 17 H 2.496385 0.000000 18 H 4.145720 2.498734 0.000000 19 H 4.736568 4.178025 2.258203 0.000000 20 H 4.312170 5.020441 4.216219 2.516680 0.000000 21 H 2.462582 4.312124 4.783044 4.125134 2.496323 22 H 4.774860 4.212706 2.867223 1.800759 2.496592 23 H 4.116234 2.514731 1.800823 2.904555 4.174025 21 22 23 21 H 0.000000 22 H 4.137148 0.000000 23 H 4.727382 2.253966 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): 1.1068309 0.5358449 0.4660948 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 434.2625746761 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) = -0.938444684338E-01 A.U. after 11 cycles Convg = 0.5193D-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=3.68D-02 Max=4.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=8.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.73D-07 Max=9.09D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.17 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 0.000135541 0.000000718 -0.000041805 2 8 0.000127717 -0.000000018 -0.000026978 3 6 0.000131631 -0.000000769 -0.000040260 4 6 0.000192787 0.000000490 -0.000074204 5 6 0.000195505 -0.000001622 -0.000075595 6 1 0.000019887 -0.000001118 -0.000006572 7 1 0.000020249 0.000001247 -0.000006506 8 8 0.000147896 -0.000001903 -0.000036324 9 8 0.000156130 0.000001825 -0.000039276 10 6 -0.000107778 -0.000000619 0.000006172 11 6 -0.000154660 0.000003906 0.000024525 12 6 -0.000264217 -0.000006808 0.000108324 13 6 -0.000163044 -0.000006526 0.000035937 14 6 -0.000185233 -0.000001367 0.000063551 15 6 -0.000154529 -0.000002006 0.000040779 16 1 -0.000006780 0.000003239 -0.000008674 17 1 -0.000010198 0.000002173 0.000000014 18 1 -0.000046121 0.000005178 0.000034044 19 1 -0.000009737 -0.000010944 0.000014340 20 1 -0.000018140 -0.000001527 0.000007483 21 1 -0.000013721 -0.000000301 0.000003968 22 1 -0.000000975 0.000000514 -0.000005106 23 1 0.000007791 0.000016237 0.000022165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264217 RMS 0.000076872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 17.60155 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840825 -1.136202 -0.487433 2 8 0 2.298081 0.000289 0.209025 3 6 0 1.839310 1.136498 -0.486962 4 6 0 1.066714 0.674210 -1.683331 5 6 0 1.067869 -0.674470 -1.683781 6 1 0 0.612027 1.380376 -2.378454 7 1 0 0.614660 -1.380991 -2.379507 8 8 0 2.132719 2.223498 -0.025691 9 8 0 2.135166 -2.223030 -0.026315 10 6 0 -1.468772 -0.724172 1.693981 11 6 0 -2.135681 -1.409132 0.751998 12 6 0 -2.930020 -0.760861 -0.318018 13 6 0 -2.900762 0.760409 -0.339124 14 6 0 -2.146886 1.408854 0.759672 15 6 0 -1.482500 0.724005 1.703495 16 1 0 -0.894021 -1.231122 2.483853 17 1 0 -2.134827 -2.510292 0.735607 18 1 0 -2.569530 -1.148681 -1.310791 19 1 0 -2.461661 1.107423 -1.315633 20 1 0 -2.164988 2.509978 0.756502 21 1 0 -0.930590 1.231094 2.509370 22 1 0 -3.957708 1.146144 -0.314043 23 1 0 -3.996637 -1.105700 -0.213183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409166 0.000000 3 C 2.272700 1.409198 0.000000 4 C 2.303695 2.356150 1.497302 0.000000 5 C 1.497300 2.356148 2.303715 1.348680 0.000000 6 H 3.379211 3.382671 2.267915 1.090233 2.216473 7 H 2.267894 3.382652 3.379237 2.216498 1.090231 8 O 3.403820 2.241672 1.216729 2.506877 3.504481 9 O 1.216742 2.241668 3.403844 3.504467 2.506862 10 C 3.985194 4.113286 4.377444 4.448640 4.224488 11 C 4.174120 4.683965 4.880144 4.530615 4.090902 12 C 4.788585 5.309440 5.135662 4.460649 4.225622 13 C 5.108990 5.282634 4.757266 4.189891 4.429110 14 C 4.892282 4.695210 4.185455 4.103071 4.543716 15 C 4.393749 4.129164 4.000334 4.239288 4.464723 16 H 4.039423 4.108617 4.680007 4.983994 4.639833 17 H 4.380612 5.121619 5.530599 5.122712 4.413723 18 H 4.486570 5.227199 5.033748 4.084604 3.687095 19 H 4.922515 5.119128 4.380171 3.573837 3.970926 20 H 5.557746 5.149491 4.412149 4.445979 5.152383 21 H 4.718651 4.150998 4.081581 4.677402 5.020710 22 H 6.233952 6.381338 5.799605 5.229005 5.517902 23 H 5.843980 6.405071 6.257850 5.564794 5.291298 6 7 8 9 10 6 H 0.000000 7 H 2.761368 0.000000 8 O 2.925552 4.564789 0.000000 9 O 4.564761 2.925487 4.446529 0.000000 10 C 5.034241 4.622272 4.961529 4.265485 0.000000 11 C 5.013081 4.167911 5.658625 4.416824 1.342114 12 C 4.623461 4.147173 5.884146 5.280069 2.486912 13 C 4.108883 4.594230 5.251171 5.861683 2.896220 14 C 4.178547 5.026312 4.426675 5.669597 2.425402 15 C 4.634671 5.049751 4.278828 4.976421 1.448274 16 H 5.721026 5.094197 5.233867 4.057191 1.100562 17 H 5.690333 4.305686 6.418745 4.346940 2.133620 18 H 4.202183 3.366777 5.927413 4.993823 3.228085 19 H 3.263687 4.097290 4.900806 5.821089 3.660375 20 H 4.337714 5.718446 4.377691 6.442475 3.438504 21 H 5.127649 5.754294 4.098202 5.268732 2.185764 22 H 5.019875 5.617749 6.191699 6.968302 3.704732 23 H 5.666459 5.102235 6.977658 6.235571 3.189504 11 12 13 14 15 11 C 0.000000 12 C 1.481946 0.000000 13 C 2.546135 1.521698 0.000000 14 C 2.818019 2.546052 1.481946 0.000000 15 C 2.425339 2.895972 2.486983 1.342098 0.000000 16 H 2.138395 3.495271 3.995298 3.392926 2.185816 17 H 1.101282 2.191567 3.526923 3.919239 3.438461 18 H 2.123949 1.125147 2.167597 3.317595 3.711403 19 H 3.273288 2.169120 1.125522 2.120575 3.197014 20 H 3.919222 3.526791 2.191518 1.101276 2.133608 21 H 3.392845 3.994963 3.495288 2.138321 1.100536 22 H 3.314462 2.166294 1.125413 2.121546 3.221073 23 H 2.118207 1.125867 2.167756 3.269711 3.652719 16 17 18 19 20 16 H 0.000000 17 H 2.496446 0.000000 18 H 4.148911 2.496137 0.000000 19 H 4.728889 4.171603 2.258687 0.000000 20 H 4.312183 5.020404 4.221746 2.519706 0.000000 21 H 2.462620 4.312121 4.789895 4.121908 2.496363 22 H 4.781819 4.218315 2.861252 1.800788 2.493984 23 H 4.112902 2.517820 1.800895 2.910234 4.167535 21 22 23 21 H 0.000000 22 H 4.140329 0.000000 23 H 4.719486 2.254437 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): 1.1068170 0.5318887 0.4631078 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 433.8326576039 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) = -0.938928001931E-01 A.U. after 11 cycles Convg = 0.6773D-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=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.16D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.74D-07 Max=9.13D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.21 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 0.000129172 0.000000610 -0.000038310 2 8 0.000122871 -0.000000056 -0.000024498 3 6 0.000124656 -0.000000673 -0.000036463 4 6 0.000181028 0.000000332 -0.000067541 5 6 0.000184163 -0.000001558 -0.000069164 6 1 0.000018538 -0.000000989 -0.000006009 7 1 0.000018915 0.000001141 -0.000005935 8 8 0.000140338 -0.000001814 -0.000032492 9 8 0.000149820 0.000001675 -0.000036060 10 6 -0.000089300 0.000000074 -0.000006282 11 6 -0.000145486 0.000005580 0.000008716 12 6 -0.000277147 -0.000010130 0.000110550 13 6 -0.000147951 -0.000010360 0.000017077 14 6 -0.000183462 -0.000001777 0.000061224 15 6 -0.000149528 -0.000003602 0.000038524 16 1 -0.000006101 0.000005209 -0.000013303 17 1 -0.000008617 0.000003671 -0.000001848 18 1 -0.000056611 0.000011108 0.000052272 19 1 -0.000009788 -0.000016930 0.000022933 20 1 -0.000018728 -0.000002826 0.000008042 21 1 -0.000014158 -0.000000688 0.000004133 22 1 0.000010816 -0.000002567 -0.000009607 23 1 0.000026559 0.000024571 0.000024041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277147 RMS 0.000074606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 17.86027 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848727 -1.136210 -0.489674 2 8 0 2.303870 0.000294 0.208135 3 6 0 1.846923 1.136493 -0.489078 4 6 0 1.077532 0.674170 -1.687497 5 6 0 1.078901 -0.674508 -1.688053 6 1 0 0.624671 1.380323 -2.383827 7 1 0 0.627780 -1.381057 -2.385108 8 8 0 2.139160 2.223495 -0.027081 9 8 0 2.142072 -2.223026 -0.027897 10 6 0 -1.473716 -0.724180 1.693250 11 6 0 -2.143508 -1.409104 0.753272 12 6 0 -2.946865 -0.760650 -0.309914 13 6 0 -2.908609 0.760310 -0.337563 14 6 0 -2.158245 1.408850 0.763610 15 6 0 -1.491742 0.723947 1.705909 16 1 0 -0.893322 -1.231073 2.479024 17 1 0 -2.139753 -2.510210 0.734614 18 1 0 -2.601442 -1.154362 -1.305683 19 1 0 -2.460148 1.100714 -1.312228 20 1 0 -2.179378 2.509911 0.762554 21 1 0 -0.941312 1.230916 2.512859 22 1 0 -3.963497 1.152014 -0.322085 23 1 0 -4.014134 -1.098804 -0.189942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409161 0.000000 3 C 2.272703 1.409203 0.000000 4 C 2.303692 2.356148 1.497302 0.000000 5 C 1.497301 2.356148 2.303719 1.348679 0.000000 6 H 3.379211 3.382670 2.267913 1.090234 2.216474 7 H 2.267891 3.382649 3.379245 2.216505 1.090233 8 O 3.403816 2.241668 1.216724 2.506879 3.504482 9 O 1.216741 2.241660 3.403846 3.504463 2.506862 10 C 3.996693 4.123177 4.387631 4.460236 4.236925 11 C 4.190146 4.697100 4.893571 4.546700 4.108968 12 C 4.813633 5.330819 5.158649 4.489122 4.255994 13 C 5.123687 5.295786 4.772794 4.209402 4.447782 14 C 4.909569 4.712011 4.205327 4.125280 4.564005 15 C 4.409025 4.144113 4.016821 4.256625 4.481390 16 H 4.042400 4.110382 4.682301 4.987396 4.643701 17 H 4.392576 5.130848 5.539806 5.133987 4.427059 18 H 4.524400 5.261840 5.069794 4.126034 3.731138 19 H 4.924106 5.120380 4.385170 3.583008 3.977125 20 H 5.575653 5.167695 4.434407 4.469918 5.173237 21 H 4.733161 4.166220 4.098146 4.693473 5.035828 22 H 6.248680 6.394332 5.812841 5.244489 5.534242 23 H 5.870636 6.425236 6.279970 5.595639 5.325727 6 7 8 9 10 6 H 0.000000 7 H 2.761382 0.000000 8 O 2.925554 4.564795 0.000000 9 O 4.564761 2.925481 4.446522 0.000000 10 C 5.045267 4.634736 4.970030 4.275840 0.000000 11 C 5.028430 4.186915 5.669741 4.431578 1.342125 12 C 4.651962 4.179644 5.903623 5.302392 2.486798 13 C 4.129853 4.613453 5.264721 5.874144 2.896002 14 C 4.201404 5.045785 4.444832 5.684165 2.425412 15 C 4.651449 5.065554 4.293641 4.989522 1.448294 16 H 5.724597 5.098630 5.235509 4.059832 1.100563 17 H 5.701137 4.320520 6.426293 4.358660 2.133657 18 H 4.242031 3.412393 5.959702 5.027495 3.232711 19 H 3.277593 4.104334 4.905698 5.820411 3.651874 20 H 4.363299 5.738253 4.399470 6.457587 3.438531 21 H 5.143167 5.768409 4.114100 5.281327 2.185775 22 H 5.035295 5.634922 6.203026 6.982508 3.712234 23 H 5.698922 5.142547 6.994800 6.260112 3.184411 11 12 13 14 15 11 C 0.000000 12 C 1.481972 0.000000 13 C 2.545910 1.521692 0.000000 14 C 2.818011 2.545801 1.481969 0.000000 15 C 2.425329 2.895678 2.486888 1.342105 0.000000 16 H 2.138429 3.495213 3.995016 3.392915 2.185845 17 H 1.101271 2.191673 3.526614 3.919211 3.438474 18 H 2.124592 1.125115 2.167390 3.323921 3.718758 19 H 3.265844 2.169378 1.125595 2.120187 3.192007 20 H 3.919190 3.526442 2.191606 1.101264 2.133642 21 H 3.392805 3.994575 3.495231 2.138331 1.100528 22 H 3.320855 2.166096 1.125371 2.122177 3.225767 23 H 2.117824 1.125968 2.168014 3.262195 3.644054 16 17 18 19 20 16 H 0.000000 17 H 2.496547 0.000000 18 H 4.153019 2.492848 0.000000 19 H 4.718661 4.163051 2.259508 0.000000 20 H 4.312212 5.020355 4.228787 2.523764 0.000000 21 H 2.462690 4.312128 4.798630 4.117658 2.496438 22 H 4.790750 4.225464 2.853425 1.800854 2.490664 23 H 4.108569 2.521939 1.801017 2.917581 4.158894 21 22 23 21 H 0.000000 22 H 4.144483 0.000000 23 H 4.709031 2.255262 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): 1.1069094 0.5281068 0.4602330 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 433.4228287319 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) = -0.939401106197E-01 A.U. after 11 cycles Convg = 0.7649D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.76D-07 Max=9.17D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.25 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 0.000123310 0.000000506 -0.000035180 2 8 0.000118627 -0.000000113 -0.000022288 3 6 0.000118141 -0.000000574 -0.000032973 4 6 0.000169714 0.000000171 -0.000061379 5 6 0.000173310 -0.000001455 -0.000063266 6 1 0.000017214 -0.000000834 -0.000005526 7 1 0.000017609 0.000001004 -0.000005459 8 8 0.000133359 -0.000001665 -0.000029055 9 8 0.000144213 0.000001464 -0.000033370 10 6 -0.000070457 0.000001756 -0.000018729 11 6 -0.000138402 0.000007589 -0.000010976 12 6 -0.000296187 -0.000013963 0.000111589 13 6 -0.000132071 -0.000015476 -0.000008518 14 6 -0.000185238 -0.000002193 0.000058116 15 6 -0.000147460 -0.000006388 0.000038836 16 1 -0.000006026 0.000008055 -0.000019084 17 1 -0.000006968 0.000006044 -0.000004143 18 1 -0.000070805 0.000020921 0.000080009 19 1 -0.000012372 -0.000026285 0.000038487 20 1 -0.000019763 -0.000004995 0.000008775 21 1 -0.000015376 -0.000001522 0.000004363 22 1 0.000030459 -0.000008757 -0.000015223 23 1 0.000055169 0.000036713 0.000024993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296187 RMS 0.000074152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25864 NET REACTION COORDINATE UP TO THIS POINT = 18.11891 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856288 -1.136219 -0.491745 2 8 0 2.309467 0.000298 0.207309 3 6 0 1.854156 1.136487 -0.490999 4 6 0 1.087697 0.674129 -1.691283 5 6 0 1.089309 -0.674548 -1.691960 6 1 0 0.636462 1.380266 -2.388686 7 1 0 0.640107 -1.381123 -2.390232 8 8 0 2.145300 2.223489 -0.028330 9 8 0 2.148742 -2.223023 -0.029374 10 6 0 -1.477510 -0.724173 1.691694 11 6 0 -2.150415 -1.409066 0.753892 12 6 0 -2.964481 -0.760332 -0.301005 13 6 0 -2.914896 0.760116 -0.336965 14 6 0 -2.169662 1.408841 0.767631 15 6 0 -1.501003 0.723870 1.708371 16 1 0 -0.890429 -1.230955 2.472560 17 1 0 -2.143012 -2.510084 0.732323 18 1 0 -2.637580 -1.161343 -1.300070 19 1 0 -2.454095 1.092033 -1.308914 20 1 0 -2.194694 2.509801 0.769262 21 1 0 -0.952923 1.230661 2.517021 22 1 0 -3.967066 1.159213 -0.334288 23 1 0 -4.032328 -1.089923 -0.162572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409155 0.000000 3 C 2.272707 1.409209 0.000000 4 C 2.303689 2.356146 1.497303 0.000000 5 C 1.497302 2.356147 2.303724 1.348678 0.000000 6 H 3.379210 3.382670 2.267912 1.090236 2.216475 7 H 2.267890 3.382648 3.379254 2.216512 1.090235 8 O 3.403810 2.241664 1.216718 2.506882 3.504484 9 O 1.216741 2.241652 3.403848 3.504460 2.506864 10 C 4.006420 4.131520 4.396157 4.469906 4.247368 11 C 4.204726 4.709098 4.905729 4.561134 4.125230 12 C 4.839162 5.352707 5.182015 4.517820 4.286646 13 C 5.136559 5.307309 4.786359 4.226384 4.464071 14 C 4.926624 4.728694 4.224859 4.146860 4.583775 15 C 4.424007 4.158897 4.032936 4.273346 4.497504 16 H 4.042343 4.109341 4.681902 4.987977 4.644586 17 H 4.402301 5.138310 5.547193 5.143011 4.437820 18 H 4.566056 5.300460 5.109824 4.171294 3.778922 19 H 4.920597 5.116869 4.385429 3.586801 3.977845 20 H 5.594109 5.186605 4.457290 4.494226 5.194456 21 H 4.748311 4.182314 4.115428 4.709955 5.051342 22 H 6.261410 6.405567 5.823375 5.256174 5.547331 23 H 5.897991 6.445445 6.302020 5.627032 5.361225 6 7 8 9 10 6 H 0.000000 7 H 2.761392 0.000000 8 O 2.925560 4.564802 0.000000 9 O 4.564760 2.925479 4.446513 0.000000 10 C 5.054408 4.645213 4.977143 4.284662 0.000000 11 C 5.042108 4.203964 5.679833 4.445085 1.342144 12 C 4.680530 4.212280 5.923463 5.325251 2.486611 13 C 4.148046 4.630211 5.276581 5.885079 2.895625 14 C 4.223445 5.064662 4.462746 5.698619 2.425430 15 C 4.667493 5.080737 4.308192 5.002456 1.448329 16 H 5.725521 5.100180 5.234815 4.059610 1.100566 17 H 5.709729 4.332512 6.432336 4.368265 2.133721 18 H 4.285349 3.461212 5.995862 5.064653 3.238445 19 H 3.286416 4.106073 4.906581 5.814889 3.640875 20 H 4.389069 5.758280 4.421954 6.473243 3.438578 21 H 5.158923 5.782758 4.130800 5.294561 2.185802 22 H 5.045977 5.648562 6.211869 6.995398 3.721509 23 H 5.731929 5.184488 7.011406 6.285482 3.177918 11 12 13 14 15 11 C 0.000000 12 C 1.482015 0.000000 13 C 2.545536 1.521682 0.000000 14 C 2.818006 2.545394 1.482009 0.000000 15 C 2.425321 2.895206 2.486726 1.342118 0.000000 16 H 2.138482 3.495116 3.994529 3.392895 2.185892 17 H 1.101255 2.191851 3.526102 3.919175 3.438503 18 H 2.125431 1.125080 2.167136 3.331693 3.727808 19 H 3.256208 2.169708 1.125696 2.119743 3.185583 20 H 3.919147 3.525878 2.191764 1.101246 2.133702 21 H 3.392752 3.993956 3.495137 2.138355 1.100519 22 H 3.328726 2.165858 1.125321 2.123017 3.231632 23 H 2.117393 1.126095 2.168343 3.252479 3.632888 16 17 18 19 20 16 H 0.000000 17 H 2.496710 0.000000 18 H 4.158139 2.488840 0.000000 19 H 4.705409 4.151948 2.260851 0.000000 20 H 4.312260 5.020287 4.237402 2.529065 0.000000 21 H 2.462810 4.312149 4.809359 4.112240 2.496569 22 H 4.801770 4.234215 2.843457 1.800969 2.486607 23 H 4.103089 2.527293 1.801201 2.926747 4.147677 21 22 23 21 H 0.000000 22 H 4.149714 0.000000 23 H 4.695536 2.256625 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): 1.1071115 0.5245537 0.4575149 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 433.0399114598 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) = -0.939872990281E-01 A.U. after 11 cycles Convg = 0.8819D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.08D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.77D-07 Max=9.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=9.96D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.28 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 0.000117982 0.000000385 -0.000032437 2 8 0.000115041 -0.000000159 -0.000020372 3 6 0.000112129 -0.000000458 -0.000029797 4 6 0.000158878 0.000000014 -0.000055717 5 6 0.000162998 -0.000001306 -0.000057907 6 1 0.000015911 -0.000000662 -0.000005114 7 1 0.000016350 0.000000838 -0.000005082 8 8 0.000127057 -0.000001477 -0.000026007 9 8 0.000139338 0.000001213 -0.000031215 10 6 -0.000051455 0.000004788 -0.000030922 11 6 -0.000134022 0.000009804 -0.000034410 12 6 -0.000321530 -0.000017519 0.000110703 13 6 -0.000116315 -0.000021558 -0.000041213 14 6 -0.000190962 -0.000002640 0.000053007 15 6 -0.000148052 -0.000010613 0.000041666 16 1 -0.000006581 0.000011800 -0.000025885 17 1 -0.000005323 0.000009440 -0.000006842 18 1 -0.000088115 0.000035327 0.000118017 19 1 -0.000018994 -0.000039504 0.000063005 20 1 -0.000021265 -0.000008238 0.000009563 21 1 -0.000017520 -0.000003048 0.000004346 22 1 0.000059959 -0.000019136 -0.000021429 23 1 0.000094490 0.000052711 0.000024042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321530 RMS 0.000076442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25859 NET REACTION COORDINATE UP TO THIS POINT = 18.37750 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863396 -1.136229 -0.493631 2 8 0 2.314792 0.000298 0.206546 3 6 0 1.860900 1.136480 -0.492712 4 6 0 1.097050 0.674087 -1.694644 5 6 0 1.098930 -0.674589 -1.695461 6 1 0 0.647215 1.380208 -2.392972 7 1 0 0.651446 -1.381187 -2.394815 8 8 0 2.151052 2.223482 -0.029433 9 8 0 2.155079 -2.223021 -0.030745 10 6 0 -1.480133 -0.724142 1.689341 11 6 0 -2.156291 -1.409016 0.753827 12 6 0 -2.982594 -0.759868 -0.291345 13 6 0 -2.919361 0.759779 -0.337407 14 6 0 -2.181016 1.408822 0.771705 15 6 0 -1.510269 0.723768 1.710929 16 1 0 -0.885398 -1.230730 2.464524 17 1 0 -2.144507 -2.509894 0.728669 18 1 0 -2.677610 -1.169480 -1.293794 19 1 0 -2.443223 1.081235 -1.305615 20 1 0 -2.210839 2.509626 0.776580 21 1 0 -0.965513 1.230296 2.521972 22 1 0 -3.968036 1.167588 -0.350840 23 1 0 -4.050771 -1.078919 -0.131284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409149 0.000000 3 C 2.272711 1.409216 0.000000 4 C 2.303685 2.356144 1.497302 0.000000 5 C 1.497303 2.356146 2.303730 1.348678 0.000000 6 H 3.379208 3.382671 2.267911 1.090238 2.216474 7 H 2.267891 3.382647 3.379263 2.216518 1.090238 8 O 3.403804 2.241661 1.216713 2.506886 3.504487 9 O 1.216741 2.241643 3.403851 3.504458 2.506866 10 C 4.014270 4.138230 4.402927 4.477529 4.255691 11 C 4.217635 4.719774 4.916424 4.573681 4.139427 12 C 4.864791 5.374761 5.205394 4.546314 4.317136 13 C 5.147234 5.316866 4.797595 4.240400 4.477542 14 C 4.943241 4.745065 4.243820 4.167545 4.602777 15 C 4.438614 4.173448 4.048598 4.289348 4.512961 16 H 4.039243 4.105498 4.678791 4.985690 4.642449 17 H 4.409565 5.143834 5.552576 5.149551 4.445744 18 H 4.611085 5.342610 5.153373 4.219891 3.829949 19 H 4.911561 5.108206 4.380564 3.584780 3.972625 20 H 5.612939 5.206054 4.480590 4.518659 5.215820 21 H 4.764140 4.199344 4.133489 4.726879 5.067273 22 H 6.271647 6.414607 5.830745 5.263501 5.556597 23 H 5.925534 6.465233 6.323486 5.658373 5.397181 6 7 8 9 10 6 H 0.000000 7 H 2.761398 0.000000 8 O 2.925570 4.564810 0.000000 9 O 4.564760 2.925479 4.446505 0.000000 10 C 5.061539 4.653564 4.982787 4.291864 0.000000 11 C 5.053886 4.218780 5.688738 4.457137 1.342173 12 C 4.708745 4.244629 5.943341 5.348310 2.486319 13 C 4.163021 4.644063 5.286433 5.894156 2.895014 14 C 4.244395 5.082700 4.480213 5.712787 2.425454 15 C 4.682697 5.095192 4.322415 5.015154 1.448384 16 H 5.723737 5.098794 5.231772 4.056539 1.100568 17 H 5.715877 4.341369 6.436723 4.375551 2.133822 18 H 4.331693 3.512788 6.035460 5.104912 3.245207 19 H 3.289763 4.102054 4.903136 5.804118 3.627215 20 H 4.414762 5.778308 4.444955 6.489296 3.438650 21 H 5.174944 5.797344 4.148381 5.308470 2.185849 22 H 5.051342 5.658065 6.217834 7.006513 3.732378 23 H 5.764861 5.227407 7.027008 6.311233 3.169972 11 12 13 14 15 11 C 0.000000 12 C 1.482078 0.000000 13 C 2.544944 1.521659 0.000000 14 C 2.818004 2.544764 1.482073 0.000000 15 C 2.425316 2.894481 2.486467 1.342141 0.000000 16 H 2.138560 3.494961 3.993739 3.392860 2.185963 17 H 1.101229 2.192124 3.525291 3.919123 3.438556 18 H 2.126476 1.125034 2.166831 3.340739 3.738373 19 H 3.244223 2.170098 1.125819 2.119275 3.177691 20 H 3.919088 3.525006 2.192017 1.101218 2.133798 21 H 3.392677 3.993009 3.494991 2.138401 1.100510 22 H 3.337903 2.165577 1.125259 2.124086 3.238593 23 H 2.116941 1.126239 2.168729 3.240406 3.619058 16 17 18 19 20 16 H 0.000000 17 H 2.496960 0.000000 18 H 4.164219 2.484203 0.000000 19 H 4.688917 4.138085 2.262917 0.000000 20 H 4.312332 5.020187 4.247370 2.535713 0.000000 21 H 2.463000 4.312190 4.821854 4.105639 2.496781 22 H 4.814650 4.244346 2.831298 1.801140 2.481912 23 H 4.096443 2.533979 1.801445 2.937606 4.133670 21 22 23 21 H 0.000000 22 H 4.155975 0.000000 23 H 4.678788 2.258726 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): 1.1074261 0.5212749 0.4549918 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 432.6899619519 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) = -0.940353276665E-01 A.U. after 11 cycles Convg = 0.9398D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.11D-04 Max=9.12D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.54D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=8.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.32 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 0.000113181 0.000000263 -0.000030099 2 8 0.000112110 -0.000000206 -0.000018801 3 6 0.000106654 -0.000000331 -0.000026981 4 6 0.000148618 -0.000000116 -0.000050530 5 6 0.000153275 -0.000001117 -0.000053040 6 1 0.000014651 -0.000000490 -0.000004744 7 1 0.000015164 0.000000659 -0.000004776 8 8 0.000121479 -0.000001269 -0.000023339 9 8 0.000135204 0.000000955 -0.000029593 10 6 -0.000033178 0.000009087 -0.000042349 11 6 -0.000132285 0.000011974 -0.000059407 12 6 -0.000350665 -0.000019586 0.000108141 13 6 -0.000101384 -0.000027847 -0.000078387 14 6 -0.000199714 -0.000003165 0.000045248 15 6 -0.000150479 -0.000016003 0.000046276 16 1 -0.000007597 0.000016077 -0.000033045 17 1 -0.000003786 0.000013605 -0.000009731 18 1 -0.000105914 0.000053291 0.000162637 19 1 -0.000030103 -0.000055410 0.000095179 20 1 -0.000023099 -0.000012370 0.000010233 21 1 -0.000020493 -0.000005315 0.000003788 22 1 0.000097576 -0.000033396 -0.000027039 23 1 0.000140785 0.000070708 0.000020357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350665 RMS 0.000081749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25859 NET REACTION COORDINATE UP TO THIS POINT = 18.63609 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870008 -1.136238 -0.495338 2 8 0 2.319813 0.000296 0.205836 3 6 0 1.867119 1.136474 -0.494223 4 6 0 1.105539 0.674049 -1.697582 5 6 0 1.107707 -0.674626 -1.698555 6 1 0 0.656876 1.380153 -2.396684 7 1 0 0.661727 -1.381244 -2.398854 8 8 0 2.156388 2.223473 -0.030399 9 8 0 2.161045 -2.223020 -0.032018 10 6 0 -1.481706 -0.724078 1.686291 11 6 0 -2.161185 -1.408951 0.753125 12 6 0 -3.000888 -0.759220 -0.281068 13 6 0 -2.922021 0.759254 -0.338804 14 6 0 -2.192197 1.408790 0.775768 15 6 0 -1.519510 0.723636 1.713580 16 1 0 -0.878541 -1.230363 2.455130 17 1 0 -2.144413 -2.509622 0.723751 18 1 0 -2.720706 -1.178417 -1.286711 19 1 0 -2.428013 1.068416 -1.302202 20 1 0 -2.227606 2.509365 0.784350 21 1 0 -0.978998 1.229791 2.527675 22 1 0 -3.966362 1.176768 -0.371265 23 1 0 -4.068940 -1.065897 -0.096811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409141 0.000000 3 C 2.272715 1.409225 0.000000 4 C 2.303681 2.356142 1.497302 0.000000 5 C 1.497304 2.356146 2.303737 1.348678 0.000000 6 H 3.379206 3.382673 2.267912 1.090241 2.216473 7 H 2.267894 3.382648 3.379274 2.216524 1.090241 8 O 3.403798 2.241658 1.216707 2.506890 3.504490 9 O 1.216743 2.241633 3.403855 3.504455 2.506868 10 C 4.020369 4.143430 4.408052 4.483213 4.262005 11 C 4.228895 4.729149 4.925678 4.584359 4.151581 12 C 4.890162 5.396647 5.228440 4.574223 4.347065 13 C 5.155670 5.324422 4.806486 4.251444 4.488167 14 C 4.959273 4.760978 4.262051 4.187167 4.620851 15 C 4.452784 4.187710 4.063753 4.304575 4.527700 16 H 4.033441 4.099185 4.673249 4.980801 4.637578 17 H 4.414514 5.147546 5.556065 5.153717 4.450961 18 H 4.658616 5.387383 5.199509 4.270901 3.883319 19 H 4.897399 5.094792 4.370998 3.577407 3.961895 20 H 5.631915 5.225813 4.504037 4.542932 5.237073 21 H 4.780537 4.217196 4.152223 4.744148 5.083518 22 H 6.279220 6.421303 5.834916 5.266500 5.561972 23 H 5.952719 6.484175 6.343908 5.689034 5.432895 6 7 8 9 10 6 H 0.000000 7 H 2.761402 0.000000 8 O 2.925582 4.564819 0.000000 9 O 4.564759 2.925483 4.446496 0.000000 10 C 5.066755 4.659891 4.987064 4.297564 0.000000 11 C 5.063780 4.231380 5.696477 4.467755 1.342216 12 C 4.736241 4.276292 5.962951 5.371247 2.485890 13 C 4.174792 4.654974 5.294269 5.901325 2.894096 14 C 4.264092 5.099744 4.497088 5.726542 2.425485 15 C 4.697014 5.108858 4.336265 5.027562 1.448465 16 H 5.719476 5.094738 5.226627 4.050971 1.100566 17 H 5.719675 4.347219 6.439550 4.380673 2.133971 18 H 4.380226 3.566350 6.077600 5.147519 3.252735 19 H 3.288101 4.092673 4.895750 5.788469 3.611041 20 H 4.440082 5.798092 4.468216 6.505550 3.438752 21 H 5.191146 5.812070 4.166748 5.322951 2.185920 22 H 5.051536 5.663369 6.220920 7.015609 3.744364 23 H 5.797060 5.270489 7.041240 6.336864 3.160707 11 12 13 14 15 11 C 0.000000 12 C 1.482163 0.000000 13 C 2.544071 1.521616 0.000000 14 C 2.818003 2.543846 1.482164 0.000000 15 C 2.425315 2.893435 2.486079 1.342176 0.000000 16 H 2.138666 3.494727 3.992550 3.392798 2.186058 17 H 1.101190 2.192514 3.524095 3.919049 3.438637 18 H 2.127708 1.124965 2.166477 3.350639 3.749990 19 H 3.230002 2.170518 1.125948 2.118826 3.168468 20 H 3.919003 3.523737 2.192390 1.101177 2.133939 21 H 3.392573 3.991646 3.494774 2.138474 1.100498 22 H 3.347963 2.165254 1.125175 2.125366 3.246381 23 H 2.116507 1.126382 2.169138 3.226086 3.602712 16 17 18 19 20 16 H 0.000000 17 H 2.497321 0.000000 18 H 4.171049 2.479149 0.000000 19 H 4.669346 4.121561 2.265870 0.000000 20 H 4.312429 5.020041 4.258189 2.543658 0.000000 21 H 2.463272 4.312254 4.835551 4.098004 2.497101 22 H 4.828812 4.255353 2.817196 1.801361 2.476798 23 H 4.088777 2.541941 1.801737 2.949728 4.116971 21 22 23 21 H 0.000000 22 H 4.163052 0.000000 23 H 4.658953 2.261723 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): 1.1078544 0.5182813 0.4526758 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 432.3752026388 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) = -0.940848799851E-01 A.U. after 12 cycles Convg = 0.2770D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.11D-04 Max=9.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=8.09D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.35 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 0.000108888 0.000000183 -0.000028111 2 8 0.000109731 -0.000000255 -0.000017664 3 6 0.000101715 -0.000000206 -0.000024503 4 6 0.000138987 -0.000000190 -0.000045737 5 6 0.000144171 -0.000000910 -0.000048579 6 1 0.000013456 -0.000000340 -0.000004376 7 1 0.000014079 0.000000495 -0.000004505 8 8 0.000116605 -0.000001068 -0.000021070 9 8 0.000131717 0.000000708 -0.000028495 10 6 -0.000017205 0.000013899 -0.000052305 11 6 -0.000132410 0.000013830 -0.000082068 12 6 -0.000378085 -0.000019275 0.000105189 13 6 -0.000087760 -0.000033671 -0.000114249 14 6 -0.000208761 -0.000003778 0.000035518 15 6 -0.000153285 -0.000021638 0.000051171 16 1 -0.000008801 0.000020217 -0.000039535 17 1 -0.000002528 0.000017830 -0.000012421 18 1 -0.000120168 0.000071859 0.000205989 19 1 -0.000044198 -0.000070912 0.000129224 20 1 -0.000024928 -0.000016702 0.000010609 21 1 -0.000023779 -0.000008014 0.000002647 22 1 0.000136636 -0.000049215 -0.000030542 23 1 0.000185924 0.000087153 0.000013812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378085 RMS 0.000088694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25866 NET REACTION COORDINATE UP TO THIS POINT = 18.89475 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876183 -1.136247 -0.496896 2 8 0 2.324574 0.000292 0.205161 3 6 0 1.872876 1.136470 -0.495562 4 6 0 1.113254 0.674017 -1.700147 5 6 0 1.115726 -0.674659 -1.701289 6 1 0 0.665554 1.380105 -2.399885 7 1 0 0.671054 -1.381291 -2.402410 8 8 0 2.161363 2.223462 -0.031253 9 8 0 2.166692 -2.223021 -0.033222 10 6 0 -1.482483 -0.723975 1.682690 11 6 0 -2.165322 -1.408870 0.751914 12 6 0 -3.019126 -0.758363 -0.270334 13 6 0 -2.923183 0.758513 -0.340930 14 6 0 -2.203155 1.408740 0.779752 15 6 0 -1.528706 0.723469 1.716282 16 1 0 -0.870344 -1.229828 2.444681 17 1 0 -2.143152 -2.509254 0.717812 18 1 0 -2.765848 -1.187694 -1.278718 19 1 0 -2.409579 1.053875 -1.298529 20 1 0 -2.244770 2.509001 0.792351 21 1 0 -0.993180 1.229125 2.533952 22 1 0 -3.962366 1.186282 -0.394568 23 1 0 -4.086417 -1.051163 -0.060162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409133 0.000000 3 C 2.272719 1.409235 0.000000 4 C 2.303676 2.356140 1.497302 0.000000 5 C 1.497305 2.356146 2.303745 1.348678 0.000000 6 H 3.379203 3.382676 2.267914 1.090243 2.216471 7 H 2.267899 3.382650 3.379285 2.216530 1.090244 8 O 3.403791 2.241655 1.216700 2.506894 3.504495 9 O 1.216744 2.241622 3.403860 3.504453 2.506871 10 C 4.025071 4.147449 4.411856 4.487295 4.266666 11 C 4.238822 4.737493 4.933761 4.593482 4.162037 12 C 4.915097 5.418190 5.250982 4.601374 4.376259 13 C 5.162205 5.330297 4.813414 4.259981 4.496370 14 C 4.974715 4.776423 4.279555 4.205744 4.638005 15 C 4.466539 4.201695 4.078429 4.319072 4.541759 16 H 4.025549 4.090983 4.665795 4.973819 4.630524 17 H 4.417660 5.149874 5.558063 5.155959 4.453995 18 H 4.707690 5.433747 5.247174 4.323309 3.938069 19 H 4.879243 5.077729 4.357867 3.565943 3.946875 20 H 5.650862 5.245695 4.527424 4.566841 5.258028 21 H 4.797319 4.235657 4.171429 4.761597 5.099916 22 H 6.284366 6.425874 5.836329 5.265821 5.563959 23 H 5.979178 6.502058 6.363056 5.718599 5.467846 6 7 8 9 10 6 H 0.000000 7 H 2.761403 0.000000 8 O 2.925597 4.564828 0.000000 9 O 4.564759 2.925490 4.446486 0.000000 10 C 5.070368 4.664529 4.990250 4.302088 0.000000 11 C 5.072088 4.242116 5.703279 4.477234 1.342272 12 C 4.762867 4.307113 5.982132 5.393899 2.485308 13 C 4.183862 4.663369 5.300433 5.906865 2.892824 14 C 4.282570 5.115810 4.513371 5.739875 2.425518 15 C 4.710497 5.121776 4.349766 5.039695 1.448572 16 H 5.713191 5.088530 5.219837 4.043515 1.100560 17 H 5.721536 4.350614 6.441160 4.384145 2.134172 18 H 4.430025 3.621114 6.121239 5.191639 3.260674 19 H 3.282660 4.079080 4.885431 5.768995 3.592760 20 H 4.464836 5.817465 4.491532 6.521855 3.438884 21 H 5.207393 5.826802 4.185705 5.337834 2.186016 22 H 5.047425 5.665019 6.221559 7.022767 3.756847 23 H 5.828086 5.313063 7.053989 6.362023 3.150406 11 12 13 14 15 11 C 0.000000 12 C 1.482272 0.000000 13 C 2.542875 1.521546 0.000000 14 C 2.818002 2.542602 1.482283 0.000000 15 C 2.425316 2.892027 2.485542 1.342225 0.000000 16 H 2.138805 3.494403 3.990900 3.392700 2.186178 17 H 1.101135 2.193030 3.522454 3.918943 3.438747 18 H 2.129088 1.124861 2.166084 3.360861 3.762059 19 H 3.213890 2.170931 1.126065 2.118441 3.158194 20 H 3.918885 3.522016 2.192893 1.101120 2.134133 21 H 3.392432 3.989810 3.494473 2.138579 1.100482 22 H 3.358362 2.164897 1.125061 2.126814 3.254625 23 H 2.116135 1.126505 2.169532 3.209868 3.584265 16 17 18 19 20 16 H 0.000000 17 H 2.497808 0.000000 18 H 4.178326 2.473945 0.000000 19 H 4.647167 4.102743 2.269791 0.000000 20 H 4.312550 5.019837 4.269239 2.552710 0.000000 21 H 2.463637 4.312340 4.849723 4.089598 2.497546 22 H 4.843503 4.266604 2.801631 1.801616 2.471538 23 H 4.080354 2.550990 1.802060 2.962519 4.097952 21 22 23 21 H 0.000000 22 H 4.170627 0.000000 23 H 4.636513 2.265695 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): 1.1083955 0.5155361 0.4505417 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 432.0923287289 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) = -0.941359449040E-01 A.U. after 12 cycles Convg = 0.2932D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.10D-04 Max=9.19D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.80D-07 Max=9.34D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.06D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=8.04D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.56D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.37 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 0.000104973 0.000000124 -0.000026456 2 8 0.000107772 -0.000000293 -0.000016950 3 6 0.000097254 -0.000000094 -0.000022334 4 6 0.000129989 -0.000000194 -0.000041265 5 6 0.000135607 -0.000000689 -0.000044410 6 1 0.000012352 -0.000000222 -0.000003994 7 1 0.000013102 0.000000370 -0.000004224 8 8 0.000112325 -0.000000906 -0.000019151 9 8 0.000128764 0.000000520 -0.000027824 10 6 -0.000005366 0.000018157 -0.000059865 11 6 -0.000133676 0.000015267 -0.000098604 12 6 -0.000397409 -0.000016782 0.000102645 13 6 -0.000076517 -0.000038805 -0.000142281 14 6 -0.000214469 -0.000004414 0.000025274 15 6 -0.000154561 -0.000026455 0.000054544 16 1 -0.000010098 0.000023601 -0.000044487 17 1 -0.000001769 0.000021313 -0.000014499 18 1 -0.000127499 0.000087813 0.000240319 19 1 -0.000058689 -0.000082553 0.000157743 20 1 -0.000026252 -0.000020389 0.000010556 21 1 -0.000026565 -0.000010573 0.000001152 22 1 0.000168788 -0.000063447 -0.000030799 23 1 0.000221947 0.000098651 0.000004908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397409 RMS 0.000094812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 19.15351 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882074 -1.136253 -0.498355 2 8 0 2.329192 0.000285 0.204496 3 6 0 1.878322 1.136468 -0.496774 4 6 0 1.120400 0.673991 -1.702420 5 6 0 1.123192 -0.674684 -1.703749 6 1 0 0.673490 1.380066 -2.402682 7 1 0 0.679668 -1.381327 -2.405592 8 8 0 2.166107 2.223451 -0.032025 9 8 0 2.172156 -2.223021 -0.034395 10 6 0 -1.482783 -0.723833 1.678688 11 6 0 -2.169045 -1.408773 0.750363 12 6 0 -3.037222 -0.757295 -0.259275 13 6 0 -2.923364 0.757547 -0.343486 14 6 0 -2.213922 1.408668 0.783602 15 6 0 -1.537866 0.723264 1.718966 16 1 0 -0.861348 -1.229119 2.433477 17 1 0 -2.141290 -2.508789 0.711173 18 1 0 -2.812096 -1.196881 -1.269761 19 1 0 -2.389356 1.038025 -1.294482 20 1 0 -2.262142 2.508530 0.800364 21 1 0 -1.007809 1.228290 2.540551 22 1 0 -3.956649 1.195689 -0.419524 23 1 0 -4.103003 -1.035136 -0.022348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409125 0.000000 3 C 2.272724 1.409246 0.000000 4 C 2.303672 2.356139 1.497302 0.000000 5 C 1.497306 2.356146 2.303754 1.348679 0.000000 6 H 3.379201 3.382680 2.267917 1.090246 2.216469 7 H 2.267905 3.382653 3.379297 2.216535 1.090248 8 O 3.403784 2.241652 1.216694 2.506900 3.504499 9 O 1.216746 2.241611 3.403865 3.504452 2.506874 10 C 4.028879 4.150753 4.414791 4.490252 4.270176 11 C 4.247955 4.745267 4.941132 4.601576 4.171376 12 C 4.939660 5.439432 5.273075 4.627858 4.404813 13 C 5.167465 5.335080 4.819053 4.266815 4.502912 14 C 4.989711 4.791534 4.296501 4.223477 4.654417 15 C 4.479989 4.215502 4.092748 4.332977 4.555268 16 H 4.016295 4.081586 4.657056 4.965361 4.621952 17 H 4.419759 5.151445 5.559165 5.156951 4.455629 18 H 4.757517 5.480829 5.295474 4.376286 3.993435 19 H 4.858644 5.058512 4.342708 3.552087 3.929232 20 H 5.669712 5.265615 4.550667 4.590322 5.278629 21 H 4.814295 4.254495 4.190887 4.779051 5.116303 22 H 6.287675 6.428857 5.835784 5.262549 5.563480 23 H 6.004827 6.518949 6.381002 5.746973 5.501831 6 7 8 9 10 6 H 0.000000 7 H 2.761402 0.000000 8 O 2.925614 4.564838 0.000000 9 O 4.564759 2.925499 4.446477 0.000000 10 C 5.072819 4.667959 4.992736 4.305903 0.000000 11 C 5.079304 4.251585 5.709529 4.486076 1.342343 12 C 4.788726 4.337208 6.000927 5.416323 2.484572 13 C 4.191084 4.670001 5.305525 5.911316 2.891184 14 C 4.300043 5.131072 4.529213 5.752910 2.425552 15 C 4.723290 5.134077 4.363020 5.051647 1.448705 16 H 5.705438 5.080797 5.211950 4.034896 1.100547 17 H 5.722087 4.352379 6.442057 4.386725 2.134428 18 H 4.480344 3.676486 6.165481 5.236589 3.268668 19 H 3.275077 4.062849 4.873528 5.747142 3.572919 20 H 4.488973 5.836385 4.514813 6.538150 3.439043 21 H 5.223539 5.841405 4.205025 5.352950 2.186136 22 H 5.040348 5.664002 6.220498 7.028382 3.769226 23 H 5.857822 5.354778 7.065424 6.386614 3.139424 11 12 13 14 15 11 C 0.000000 12 C 1.482405 0.000000 13 C 2.541347 1.521447 0.000000 14 C 2.817994 2.541025 1.482428 0.000000 15 C 2.425316 2.890253 2.484852 1.342288 0.000000 16 H 2.138976 3.493990 3.988769 3.392561 2.186322 17 H 1.101064 2.193672 3.520355 3.918800 3.438885 18 H 2.130566 1.124722 2.165676 3.370904 3.774004 19 H 3.196365 2.171303 1.126155 2.118156 3.147217 20 H 3.918728 3.519829 2.193524 1.101046 2.134380 21 H 3.392247 3.987492 3.494084 2.138718 1.100460 22 H 3.368588 2.164525 1.124912 2.128373 3.262949 23 H 2.115864 1.126596 2.169882 3.192234 3.564277 16 17 18 19 20 16 H 0.000000 17 H 2.498427 0.000000 18 H 4.185741 2.468842 0.000000 19 H 4.623033 4.082166 2.274670 0.000000 20 H 4.312691 5.019566 4.279945 2.562606 0.000000 21 H 2.464097 4.312442 4.863679 4.080729 2.498123 22 H 4.858003 4.277518 2.785192 1.801892 2.466381 23 H 4.071490 2.560863 1.802399 2.975383 4.077154 21 22 23 21 H 0.000000 22 H 4.178369 0.000000 23 H 4.612133 2.270627 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): 1.1090478 0.5129633 0.4485328 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 431.8331719398 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) = -0.941875794312E-01 A.U. after 12 cycles Convg = 0.2941D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.09D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.81D-07 Max=9.39D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.07D-07 Max=8.20D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=8.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=2.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.39 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 0.000101317 0.000000119 -0.000025027 2 8 0.000106062 -0.000000327 -0.000016600 3 6 0.000093158 -0.000000005 -0.000020423 4 6 0.000121558 -0.000000126 -0.000037044 5 6 0.000127470 -0.000000456 -0.000040436 6 1 0.000011348 -0.000000135 -0.000003592 7 1 0.000012208 0.000000289 -0.000003912 8 8 0.000108503 -0.000000787 -0.000017509 9 8 0.000126149 0.000000382 -0.000027472 10 6 0.000000737 0.000020937 -0.000063919 11 6 -0.000136013 0.000016328 -0.000106676 12 6 -0.000403461 -0.000013294 0.000099550 13 6 -0.000069967 -0.000043271 -0.000157710 14 6 -0.000213653 -0.000004959 0.000015741 15 6 -0.000152218 -0.000029658 0.000054783 16 1 -0.000011672 0.000025916 -0.000047432 17 1 -0.000001749 0.000023516 -0.000015611 18 1 -0.000126509 0.000099209 0.000261365 19 1 -0.000071363 -0.000088080 0.000175436 20 1 -0.000026581 -0.000022813 0.000009995 21 1 -0.000028002 -0.000012443 -0.000000424 22 1 0.000188043 -0.000073730 -0.000027442 23 1 0.000244637 0.000103391 -0.000005641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403461 RMS 0.000098008 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= -0.0000199052 Current lowest Hessian eigenvalue = 0.0000008159 Pt101 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: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 19.41234 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887899 -1.136256 -0.499773 2 8 0 2.333845 0.000278 0.203812 3 6 0 1.883668 1.136468 -0.497912 4 6 0 1.127254 0.673976 -1.704499 5 6 0 1.130383 -0.674699 -1.706033 6 1 0 0.681005 1.380041 -2.405197 7 1 0 0.687891 -1.381348 -2.408527 8 8 0 2.170805 2.223439 -0.032752 9 8 0 2.177645 -2.223021 -0.035590 10 6 0 -1.482963 -0.723652 1.674430 11 6 0 -2.172774 -1.408661 0.748669 12 6 0 -3.055225 -0.756033 -0.247996 13 6 0 -2.923220 0.756372 -0.346141 14 6 0 -2.224588 1.408575 0.787276 15 6 0 -1.547014 0.723025 1.721542 16 1 0 -0.852107 -1.228247 2.421802 17 1 0 -2.139475 -2.508235 0.704202 18 1 0 -2.858658 -1.205622 -1.259846 19 1 0 -2.368931 1.021355 -1.290012 20 1 0 -2.279576 2.507958 0.808189 21 1 0 -1.022598 1.227298 2.547163 22 1 0 -3.950034 1.204626 -0.444818 23 1 0 -4.118712 -1.018312 0.015714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409117 0.000000 3 C 2.272729 1.409257 0.000000 4 C 2.303668 2.356138 1.497302 0.000000 5 C 1.497306 2.356145 2.303762 1.348680 0.000000 6 H 3.379199 3.382685 2.267920 1.090250 2.216468 7 H 2.267913 3.382657 3.379309 2.216541 1.090253 8 O 3.403777 2.241649 1.216687 2.506906 3.504505 9 O 1.216749 2.241600 3.403871 3.504451 2.506878 10 C 4.032382 4.153892 4.417389 4.492634 4.273114 11 C 4.256980 4.753062 4.948371 4.609295 4.180325 12 C 4.964114 5.460605 5.294968 4.653972 4.433035 13 C 5.172282 5.339556 4.824281 4.272969 4.508766 14 C 5.004519 4.806563 4.313180 4.240687 4.670380 15 C 4.493306 4.229295 4.106884 4.346479 4.568409 16 H 4.006456 4.071737 4.647696 4.956075 4.612559 17 H 4.421722 5.153021 5.560093 5.157502 4.456800 18 H 4.807528 5.527981 5.343743 4.429232 4.048878 19 H 4.837392 5.038870 4.327271 3.537765 3.910866 20 H 5.688489 5.285583 4.573783 4.613413 5.298909 21 H 4.831273 4.273475 4.210359 4.796318 5.132504 22 H 6.290009 6.431043 5.834342 5.258064 5.561760 23 H 6.029843 6.535166 6.398082 5.774351 5.534933 6 7 8 9 10 6 H 0.000000 7 H 2.761400 0.000000 8 O 2.925632 4.564848 0.000000 9 O 4.564760 2.925511 4.446467 0.000000 10 C 5.074607 4.670728 4.994982 4.309562 0.000000 11 C 5.086039 4.260521 5.715720 4.494930 1.342426 12 C 4.814119 4.366901 6.019549 5.438758 2.483701 13 C 4.197512 4.675831 5.310329 5.915408 2.889207 14 C 4.316847 5.145810 4.544880 5.765870 2.425581 15 C 4.735580 5.145936 4.376182 5.063574 1.448861 16 H 5.696799 5.072190 5.203553 4.025884 1.100528 17 H 5.722077 4.353499 6.442854 4.389324 2.134733 18 H 4.530640 3.732071 6.209647 5.281880 3.276401 19 H 3.267170 4.045765 4.861575 5.724587 3.552168 20 H 4.512547 5.854897 4.538065 6.554460 3.439225 21 H 5.239414 5.855738 4.224463 5.368135 2.186277 22 H 5.031936 5.661604 6.218718 7.033114 3.780993 23 H 5.886441 5.395569 7.075968 6.410777 3.128151 11 12 13 14 15 11 C 0.000000 12 C 1.482560 0.000000 13 C 2.539517 1.521324 0.000000 14 C 2.817977 2.539148 1.482595 0.000000 15 C 2.425313 2.888147 2.484023 1.342364 0.000000 16 H 2.139179 3.493499 3.986193 3.392376 2.186486 17 H 1.100977 2.194423 3.517831 3.918616 3.439046 18 H 2.132087 1.124549 2.165281 3.380352 3.785336 19 H 3.177999 2.171613 1.126208 2.117993 3.135922 20 H 3.918527 3.517214 2.194267 1.100956 2.134677 21 H 3.392015 3.984732 3.493615 2.138889 1.100433 22 H 3.378215 2.164165 1.124730 2.129980 3.271019 23 H 2.115720 1.126649 2.170171 3.173766 3.543407 16 17 18 19 20 16 H 0.000000 17 H 2.499168 0.000000 18 H 4.193005 2.464044 0.000000 19 H 4.597719 4.060486 2.280388 0.000000 20 H 4.312846 5.019227 4.289846 2.573017 0.000000 21 H 2.464647 4.312555 4.876837 4.071724 2.498823 22 H 4.871708 4.287623 2.768514 1.802173 2.461530 23 H 4.062517 2.571238 1.802741 2.987791 4.055245 21 22 23 21 H 0.000000 22 H 4.185970 0.000000 23 H 4.586602 2.276399 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): 1.1098079 0.5104604 0.4465708 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 431.5860819572 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) = -0.942379961992E-01 A.U. after 12 cycles Convg = 0.2782D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.08D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.17D-06 Max=4.92D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.83D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.08D-07 Max=8.57D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.76D-09 Max=2.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.40 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 0.000097730 0.000000143 -0.000023711 2 8 0.000104445 -0.000000356 -0.000016479 3 6 0.000089320 0.000000084 -0.000018691 4 6 0.000113634 0.000000005 -0.000033042 5 6 0.000119598 -0.000000203 -0.000036586 6 1 0.000010443 -0.000000070 -0.000003186 7 1 0.000011369 0.000000251 -0.000003565 8 8 0.000104987 -0.000000709 -0.000016065 9 8 0.000123649 0.000000295 -0.000027301 10 6 0.000000031 0.000021549 -0.000063434 11 6 -0.000139378 0.000017078 -0.000105221 12 6 -0.000392913 -0.000010414 0.000093991 13 6 -0.000070787 -0.000046866 -0.000157819 14 6 -0.000204224 -0.000005267 0.000007815 15 6 -0.000144413 -0.000030729 0.000050742 16 1 -0.000013749 0.000027003 -0.000048138 17 1 -0.000002624 0.000024125 -0.000015493 18 1 -0.000117350 0.000105057 0.000267473 19 1 -0.000080459 -0.000086558 0.000179406 20 1 -0.000025509 -0.000023587 0.000008903 21 1 -0.000027403 -0.000013177 -0.000001823 22 1 0.000191116 -0.000078540 -0.000020861 23 1 0.000252486 0.000100885 -0.000016915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392913 RMS 0.000097047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 19.67119 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893933 -1.136256 -0.501219 2 8 0 2.338763 0.000269 0.203071 3 6 0 1.889178 1.136473 -0.499033 4 6 0 1.134144 0.673974 -1.706482 5 6 0 1.137632 -0.674702 -1.708242 6 1 0 0.688466 1.380035 -2.407553 7 1 0 0.696092 -1.381350 -2.411343 8 8 0 2.175694 2.223427 -0.033469 9 8 0 2.183424 -2.223021 -0.036870 10 6 0 -1.483425 -0.723444 1.670070 11 6 0 -2.177008 -1.408542 0.747064 12 6 0 -3.073265 -0.754628 -0.236605 13 6 0 -2.923573 0.755030 -0.348520 14 6 0 -2.235272 1.408463 0.790731 15 6 0 -1.556153 0.722761 1.723885 16 1 0 -0.843236 -1.227250 2.409963 17 1 0 -2.138463 -2.507620 0.697350 18 1 0 -2.904745 -1.213609 -1.249074 19 1 0 -2.350145 1.004499 -1.285167 20 1 0 -2.296890 2.507309 0.815605 21 1 0 -1.037144 1.226191 2.553383 22 1 0 -3.943624 1.212777 -0.468941 23 1 0 -4.133730 -1.001334 0.053070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409109 0.000000 3 C 2.272735 1.409268 0.000000 4 C 2.303665 2.356137 1.497303 0.000000 5 C 1.497307 2.356145 2.303771 1.348681 0.000000 6 H 3.379198 3.382690 2.267924 1.090253 2.216468 7 H 2.267921 3.382662 3.379322 2.216545 1.090257 8 O 3.403770 2.241646 1.216680 2.506912 3.504510 9 O 1.216751 2.241588 3.403876 3.504450 2.506882 10 C 4.036268 4.157520 4.420266 4.495058 4.276132 11 C 4.266721 4.761603 4.956180 4.617411 4.189735 12 C 4.988859 5.482083 5.317045 4.680142 4.461362 13 C 5.177706 5.344726 4.830189 4.279684 4.515125 14 C 5.019469 4.821842 4.329961 4.257759 4.686248 15 C 4.506676 4.243258 4.121023 4.359759 4.581361 16 H 3.996918 4.062302 4.638484 4.946696 4.603125 17 H 4.424639 5.155519 5.561712 5.158576 4.458616 18 H 4.857219 5.574639 5.391395 4.481608 4.103908 19 H 4.817635 5.020875 4.313616 3.525198 3.894007 20 H 5.707241 5.305632 4.596807 4.636167 5.318923 21 H 4.847986 4.292272 4.229498 4.813095 5.148251 22 H 6.292541 6.433519 5.833379 5.254098 5.560359 23 H 6.054599 6.551250 6.414863 5.801136 5.567420 6 7 8 9 10 6 H 0.000000 7 H 2.761399 0.000000 8 O 2.925650 4.564858 0.000000 9 O 4.564762 2.925524 4.446456 0.000000 10 C 5.076292 4.673442 4.997524 4.313718 0.000000 11 C 5.093006 4.269774 5.722450 4.504586 1.342518 12 C 4.839465 4.396625 6.038348 5.461580 2.482734 13 C 4.204411 4.682022 5.315822 5.920079 2.886973 14 C 4.333367 5.160351 4.560712 5.779055 2.425601 15 C 4.747536 5.157519 4.389416 5.075660 1.449033 16 H 5.687927 5.063425 5.195332 4.017366 1.100502 17 H 5.722396 4.355130 6.444289 4.393039 2.135074 18 H 4.580418 3.787483 6.253141 5.327083 3.283567 19 H 3.260971 4.029901 4.851366 5.703365 3.531347 20 H 4.535620 5.873058 4.561307 6.570841 3.439419 21 H 5.254739 5.869572 4.243655 5.383171 2.186432 22 H 5.024186 5.659450 6.217483 7.037905 3.791688 23 H 5.914318 5.435524 7.086283 6.434831 3.117054 11 12 13 14 15 11 C 0.000000 12 C 1.482729 0.000000 13 C 2.537460 1.521183 0.000000 14 C 2.817946 2.537048 1.482776 0.000000 15 C 2.425302 2.885798 2.483091 1.342448 0.000000 16 H 2.139403 3.492954 3.983273 3.392147 2.186664 17 H 1.100878 2.195247 3.514986 3.918393 3.439219 18 H 2.133581 1.124347 2.164923 3.388843 3.795618 19 H 3.159542 2.171845 1.126216 2.117955 3.124771 20 H 3.918285 3.514276 2.195086 1.100853 2.135012 21 H 3.391739 3.981641 3.493085 2.139083 1.100399 22 H 3.386874 2.163836 1.124517 2.131556 3.278509 23 H 2.115705 1.126660 2.170385 3.155219 3.522504 16 17 18 19 20 16 H 0.000000 17 H 2.500001 0.000000 18 H 4.199828 2.459720 0.000000 19 H 4.572250 4.038585 2.286676 0.000000 20 H 4.313006 5.018825 4.298560 2.583509 0.000000 21 H 2.465267 4.312668 4.888684 4.062953 2.499619 22 H 4.884079 4.296533 2.752312 1.802437 2.457154 23 H 4.053805 2.581683 1.803065 2.999237 4.033115 21 22 23 21 H 0.000000 22 H 4.193119 0.000000 23 H 4.560951 2.282745 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): 1.1106695 0.5079043 0.4445596 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 431.3364290508 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) = -0.942849552639E-01 A.U. after 12 cycles Convg = 0.2888D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.08D-04 Max=9.29D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.90D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.09D-07 Max=9.36D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=1.11D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=2.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.41 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 0.000094030 0.000000201 -0.000022396 2 8 0.000102711 -0.000000385 -0.000016422 3 6 0.000085656 0.000000169 -0.000017080 4 6 0.000106179 0.000000203 -0.000029257 5 6 0.000111862 0.000000085 -0.000032805 6 1 0.000009637 -0.000000017 -0.000002790 7 1 0.000010558 0.000000248 -0.000003188 8 8 0.000101640 -0.000000662 -0.000014735 9 8 0.000120961 0.000000241 -0.000027126 10 6 -0.000007751 0.000019255 -0.000058049 11 6 -0.000142621 0.000017522 -0.000093682 12 6 -0.000363865 -0.000009555 0.000085094 13 6 -0.000080230 -0.000049011 -0.000140886 14 6 -0.000185227 -0.000005222 0.000002851 15 6 -0.000130153 -0.000029060 0.000041780 16 1 -0.000016197 0.000026553 -0.000046305 17 1 -0.000004332 0.000022768 -0.000013968 18 1 -0.000100988 0.000103944 0.000256561 19 1 -0.000083371 -0.000077605 0.000167073 20 1 -0.000022815 -0.000022255 0.000007389 21 1 -0.000024263 -0.000012316 -0.000002671 22 1 0.000175234 -0.000076119 -0.000012355 23 1 0.000243346 0.000091018 -0.000027033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363865 RMS 0.000091162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 19.92999 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900499 -1.136251 -0.502763 2 8 0 2.344232 0.000258 0.202232 3 6 0 1.895165 1.136483 -0.500192 4 6 0 1.141441 0.673991 -1.708463 5 6 0 1.145304 -0.674684 -1.710474 6 1 0 0.696287 1.380059 -2.409866 7 1 0 0.704671 -1.381323 -2.414160 8 8 0 2.181056 2.223416 -0.034210 9 8 0 2.189817 -2.223019 -0.038310 10 6 0 -1.484660 -0.723229 1.665816 11 6 0 -2.182342 -1.408428 0.745846 12 6 0 -3.091466 -0.753180 -0.225303 13 6 0 -2.925516 0.753611 -0.350146 14 6 0 -2.246064 1.408341 0.793894 15 6 0 -1.565191 0.722495 1.725788 16 1 0 -0.835549 -1.226212 2.398413 17 1 0 -2.139208 -2.507000 0.691254 18 1 0 -2.949209 -1.220516 -1.237730 19 1 0 -2.335420 0.988422 -1.280155 20 1 0 -2.313725 2.506637 0.822305 21 1 0 -1.050755 1.225058 2.558602 22 1 0 -3.939001 1.219794 -0.489879 23 1 0 -4.148359 -0.985186 0.088419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409102 0.000000 3 C 2.272741 1.409279 0.000000 4 C 2.303662 2.356136 1.497303 0.000000 5 C 1.497308 2.356145 2.303779 1.348682 0.000000 6 H 3.379199 3.382695 2.267926 1.090257 2.216468 7 H 2.267930 3.382667 3.379333 2.216549 1.090262 8 O 3.403764 2.241642 1.216674 2.506918 3.504515 9 O 1.216752 2.241576 3.403881 3.504450 2.506887 10 C 4.041364 4.162442 4.424176 4.498266 4.280000 11 C 4.278166 4.771770 4.965405 4.626839 4.200609 12 C 5.014323 5.504295 5.339744 4.706812 4.490223 13 C 5.185103 5.351907 4.838188 4.288532 4.523504 14 C 5.034903 4.837724 4.347222 4.275073 4.702364 15 C 4.520220 4.257516 4.135268 4.372905 4.594212 16 H 3.988844 4.054436 4.630447 4.938188 4.594662 17 H 4.429883 5.160109 5.565130 5.161396 4.462476 18 H 4.905808 5.619991 5.437588 4.532567 4.157698 19 H 4.802248 5.007303 4.304429 3.517226 3.881563 20 H 5.725917 5.325691 4.619640 4.658492 5.338600 21 H 4.863912 4.310285 4.247648 4.828794 5.163013 22 H 6.296894 6.437803 5.834770 5.252975 5.561390 23 H 6.079556 6.567937 6.432116 5.827833 5.599580 6 7 8 9 10 6 H 0.000000 7 H 2.761398 0.000000 8 O 2.925668 4.564868 0.000000 9 O 4.564765 2.925539 4.446445 0.000000 10 C 5.078537 4.676801 5.001028 4.319166 0.000000 11 C 5.101048 4.280330 5.730447 4.515998 1.342611 12 C 4.865192 4.426772 6.057732 5.485192 2.481744 13 C 4.213353 4.690027 5.323272 5.926567 2.884653 14 C 4.349978 5.175004 4.577062 5.792786 2.425608 15 C 4.759234 5.168897 4.402809 5.088043 1.449206 16 H 5.679676 5.055413 5.188207 4.010497 1.100470 17 H 5.724177 4.358715 6.447310 4.399246 2.135426 18 H 4.628881 3.841964 6.295137 5.371518 3.289799 19 H 3.258968 4.017936 4.845218 5.686238 3.511736 20 H 4.558100 5.890811 4.584418 6.587275 3.439607 21 H 5.268952 5.882441 4.261924 5.397638 2.186587 22 H 5.019754 5.659714 6.218520 7.044096 3.800810 23 H 5.941920 5.474644 7.097299 6.459161 3.106782 11 12 13 14 15 11 C 0.000000 12 C 1.482898 0.000000 13 C 2.535334 1.521033 0.000000 14 C 2.817899 2.534884 1.482955 0.000000 15 C 2.425282 2.883381 2.482127 1.342535 0.000000 16 H 2.139634 3.492393 3.980231 3.391888 2.186838 17 H 1.100773 2.196077 3.512033 3.918143 3.439388 18 H 2.134940 1.124121 2.164611 3.395997 3.804371 19 H 3.142134 2.171979 1.126173 2.118016 3.114428 20 H 3.918015 3.511235 2.195913 1.100745 2.135357 21 H 3.391434 3.978449 3.492536 2.139287 1.100361 22 H 3.394175 2.163549 1.124280 2.132993 3.285036 23 H 2.115790 1.126620 2.170507 3.137737 3.502843 16 17 18 19 20 16 H 0.000000 17 H 2.500867 0.000000 18 H 4.205845 2.456038 0.000000 19 H 4.548195 4.017826 2.293021 0.000000 20 H 4.313153 5.018385 4.305723 2.593411 0.000000 21 H 2.465908 4.312769 4.898683 4.054925 2.500453 22 H 4.894547 4.303873 2.737532 1.802648 2.453429 23 H 4.045847 2.591527 1.803333 3.009132 4.012145 21 22 23 21 H 0.000000 22 H 4.199432 0.000000 23 H 4.536754 2.289148 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): 1.1116168 0.5051545 0.4423878 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 431.0665799758 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) = -0.943264687080E-01 A.U. after 12 cycles Convg = 0.2703D-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=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.07D-04 Max=9.32D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.19D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.85D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.09D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=2.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.42 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 0.000090025 0.000000286 -0.000020954 2 8 0.000100606 -0.000000418 -0.000016245 3 6 0.000082096 0.000000255 -0.000015540 4 6 0.000099223 0.000000469 -0.000025722 5 6 0.000104217 0.000000418 -0.000029092 6 1 0.000008930 0.000000030 -0.000002418 7 1 0.000009767 0.000000272 -0.000002792 8 8 0.000098379 -0.000000646 -0.000013441 9 8 0.000117674 0.000000209 -0.000026703 10 6 -0.000021526 0.000013229 -0.000048990 11 6 -0.000142393 0.000017537 -0.000071875 12 6 -0.000316153 -0.000011278 0.000075113 13 6 -0.000095935 -0.000048621 -0.000105850 14 6 -0.000157360 -0.000004837 0.000003144 15 6 -0.000110236 -0.000023793 0.000027961 16 1 -0.000018098 0.000023894 -0.000041427 17 1 -0.000006449 0.000018873 -0.000011008 18 1 -0.000079163 0.000092924 0.000224018 19 1 -0.000075620 -0.000061124 0.000134991 20 1 -0.000018629 -0.000018178 0.000005755 21 1 -0.000018471 -0.000009391 -0.000002396 22 1 0.000137104 -0.000063771 -0.000004403 23 1 0.000212012 0.000073661 -0.000032128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316153 RMS 0.000079823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25857 NET REACTION COORDINATE UP TO THIS POINT = 20.18856 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001478 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04282 -20.18856 2 -0.04278 -19.92999 3 -0.04273 -19.67119 4 -0.04268 -19.41234 5 -0.04263 -19.15351 6 -0.04258 -18.89475 7 -0.04253 -18.63609 8 -0.04248 -18.37750 9 -0.04244 -18.11891 10 -0.04239 -17.86027 11 -0.04234 -17.60155 12 -0.04229 -17.34278 13 -0.04224 -17.08398 14 -0.04218 -16.82515 15 -0.04212 -16.56631 16 -0.04206 -16.30747 17 -0.04200 -16.04862 18 -0.04193 -15.78977 19 -0.04186 -15.53092 20 -0.04178 -15.27206 21 -0.04170 -15.01321 22 -0.04161 -14.75435 23 -0.04152 -14.49549 24 -0.04142 -14.23663 25 -0.04131 -13.97776 26 -0.04120 -13.71890 27 -0.04107 -13.46003 28 -0.04094 -13.20116 29 -0.04081 -12.94229 30 -0.04066 -12.68342 31 -0.04050 -12.42455 32 -0.04034 -12.16568 33 -0.04016 -11.90681 34 -0.03997 -11.64794 35 -0.03977 -11.38907 36 -0.03956 -11.13020 37 -0.03933 -10.87133 38 -0.03910 -10.61246 39 -0.03885 -10.35359 40 -0.03858 -10.09472 41 -0.03830 -9.83585 42 -0.03801 -9.57698 43 -0.03771 -9.31811 44 -0.03738 -9.05924 45 -0.03705 -8.80037 46 -0.03670 -8.54151 47 -0.03633 -8.28264 48 -0.03594 -8.02378 49 -0.03554 -7.76491 50 -0.03512 -7.50605 51 -0.03468 -7.24719 52 -0.03422 -6.98834 53 -0.03374 -6.72948 54 -0.03324 -6.47063 55 -0.03271 -6.21178 56 -0.03216 -5.95293 57 -0.03158 -5.69408 58 -0.03096 -5.43523 59 -0.03031 -5.17639 60 -0.02963 -4.91754 61 -0.02889 -4.65870 62 -0.02811 -4.39985 63 -0.02727 -4.14101 64 -0.02636 -3.88217 65 -0.02536 -3.62333 66 -0.02428 -3.36448 67 -0.02309 -3.10564 68 -0.02176 -2.84680 69 -0.02029 -2.58795 70 -0.01866 -2.32911 71 -0.01684 -2.07027 72 -0.01481 -1.81145 73 -0.01259 -1.55265 74 -0.01017 -1.29387 75 -0.00760 -1.03511 76 -0.00499 -0.77636 77 -0.00258 -0.51760 78 -0.00074 -0.25884 79 0.00000 0.00000 80 -0.00088 0.25890 81 -0.00360 0.51771 82 -0.00798 0.77653 83 -0.01366 1.03536 84 -0.02033 1.29418 85 -0.02775 1.55301 86 -0.03575 1.81184 87 -0.04418 2.07068 88 -0.05293 2.32953 89 -0.06181 2.58838 90 -0.07064 2.84723 91 -0.07914 3.10608 92 -0.08702 3.36492 93 -0.09391 3.62371 94 -0.09946 3.88237 95 -0.10338 4.14049 96 -0.10566 4.39644 97 -0.10678 4.64878 98 -0.10738 4.90225 99 -0.10779 5.15918 100 -0.10811 5.41743 101 -0.10835 5.67618 102 -0.10852 5.93502 103 -0.10863 6.19381 104 -0.10865 6.32290 105 -0.10866 6.38753 -------------------------------------------------------------------------- Total number of points: 104 Total number of gradient calculations: 108 Total number of Hessian calculations: 105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900499 -1.136251 -0.502763 2 8 0 2.344232 0.000258 0.202232 3 6 0 1.895165 1.136483 -0.500192 4 6 0 1.141441 0.673991 -1.708463 5 6 0 1.145304 -0.674684 -1.710474 6 1 0 0.696287 1.380059 -2.409866 7 1 0 0.704671 -1.381323 -2.414160 8 8 0 2.181056 2.223416 -0.034210 9 8 0 2.189817 -2.223019 -0.038310 10 6 0 -1.484660 -0.723229 1.665816 11 6 0 -2.182342 -1.408428 0.745846 12 6 0 -3.091466 -0.753180 -0.225303 13 6 0 -2.925516 0.753611 -0.350146 14 6 0 -2.246064 1.408341 0.793894 15 6 0 -1.565191 0.722495 1.725788 16 1 0 -0.835549 -1.226212 2.398413 17 1 0 -2.139208 -2.507000 0.691254 18 1 0 -2.949209 -1.220516 -1.237730 19 1 0 -2.335420 0.988422 -1.280155 20 1 0 -2.313725 2.506637 0.822305 21 1 0 -1.050755 1.225058 2.558602 22 1 0 -3.939001 1.219794 -0.489879 23 1 0 -4.148359 -0.985186 0.088419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409102 0.000000 3 C 2.272741 1.409279 0.000000 4 C 2.303662 2.356136 1.497303 0.000000 5 C 1.497308 2.356145 2.303779 1.348682 0.000000 6 H 3.379199 3.382695 2.267926 1.090257 2.216468 7 H 2.267930 3.382667 3.379333 2.216549 1.090262 8 O 3.403764 2.241642 1.216674 2.506918 3.504515 9 O 1.216752 2.241576 3.403881 3.504450 2.506887 10 C 4.041364 4.162442 4.424176 4.498266 4.280000 11 C 4.278166 4.771770 4.965405 4.626839 4.200609 12 C 5.014323 5.504295 5.339744 4.706812 4.490223 13 C 5.185103 5.351907 4.838188 4.288532 4.523504 14 C 5.034903 4.837724 4.347222 4.275073 4.702364 15 C 4.520220 4.257516 4.135268 4.372905 4.594212 16 H 3.988844 4.054436 4.630447 4.938188 4.594662 17 H 4.429883 5.160109 5.565130 5.161396 4.462476 18 H 4.905808 5.619991 5.437588 4.532567 4.157698 19 H 4.802248 5.007303 4.304429 3.517226 3.881563 20 H 5.725917 5.325691 4.619640 4.658492 5.338600 21 H 4.863912 4.310285 4.247648 4.828794 5.163013 22 H 6.296894 6.437803 5.834770 5.252975 5.561390 23 H 6.079556 6.567937 6.432116 5.827833 5.599580 6 7 8 9 10 6 H 0.000000 7 H 2.761398 0.000000 8 O 2.925668 4.564868 0.000000 9 O 4.564765 2.925539 4.446445 0.000000 10 C 5.078537 4.676801 5.001028 4.319166 0.000000 11 C 5.101048 4.280330 5.730447 4.515998 1.342611 12 C 4.865192 4.426772 6.057732 5.485192 2.481744 13 C 4.213353 4.690027 5.323272 5.926567 2.884653 14 C 4.349978 5.175004 4.577062 5.792786 2.425608 15 C 4.759234 5.168897 4.402809 5.088043 1.449206 16 H 5.679676 5.055413 5.188207 4.010497 1.100470 17 H 5.724177 4.358715 6.447310 4.399246 2.135426 18 H 4.628881 3.841964 6.295137 5.371518 3.289799 19 H 3.258968 4.017936 4.845218 5.686238 3.511736 20 H 4.558100 5.890811 4.584418 6.587275 3.439607 21 H 5.268952 5.882441 4.261924 5.397638 2.186587 22 H 5.019754 5.659714 6.218520 7.044096 3.800810 23 H 5.941920 5.474644 7.097299 6.459161 3.106782 11 12 13 14 15 11 C 0.000000 12 C 1.482898 0.000000 13 C 2.535334 1.521033 0.000000 14 C 2.817899 2.534884 1.482955 0.000000 15 C 2.425282 2.883381 2.482127 1.342535 0.000000 16 H 2.139634 3.492393 3.980231 3.391888 2.186838 17 H 1.100773 2.196077 3.512033 3.918143 3.439388 18 H 2.134940 1.124121 2.164611 3.395997 3.804371 19 H 3.142134 2.171979 1.126173 2.118016 3.114428 20 H 3.918015 3.511235 2.195913 1.100745 2.135357 21 H 3.391434 3.978449 3.492536 2.139287 1.100361 22 H 3.394175 2.163549 1.124280 2.132993 3.285036 23 H 2.115790 1.126620 2.170507 3.137737 3.502843 16 17 18 19 20 16 H 0.000000 17 H 2.500867 0.000000 18 H 4.205845 2.456038 0.000000 19 H 4.548195 4.017826 2.293021 0.000000 20 H 4.313153 5.018385 4.305723 2.593411 0.000000 21 H 2.465908 4.312769 4.898683 4.054925 2.500453 22 H 4.894547 4.303873 2.737532 1.802648 2.453429 23 H 4.045847 2.591527 1.803333 3.009132 4.012145 21 22 23 21 H 0.000000 22 H 4.199432 0.000000 23 H 4.536754 2.289148 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): 1.1116168 0.5051545 0.4423878 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55759 -1.46057 -1.42640 -1.39084 -1.27764 Alpha occ. eigenvalues -- -1.16480 -1.16419 -0.98727 -0.88493 -0.84734 Alpha occ. eigenvalues -- -0.83789 -0.83649 -0.69096 -0.65219 -0.65049 Alpha occ. eigenvalues -- -0.64373 -0.62124 -0.60962 -0.57670 -0.57048 Alpha occ. eigenvalues -- -0.56570 -0.56049 -0.55629 -0.51892 -0.49747 Alpha occ. eigenvalues -- -0.47328 -0.46851 -0.44856 -0.43988 -0.43771 Alpha occ. eigenvalues -- -0.43689 -0.42598 -0.42367 -0.32845 Alpha virt. eigenvalues -- -0.05539 0.01007 0.03867 0.03900 0.04818 Alpha virt. eigenvalues -- 0.06680 0.07645 0.08508 0.12299 0.12903 Alpha virt. eigenvalues -- 0.13339 0.13620 0.13694 0.13908 0.15136 Alpha virt. eigenvalues -- 0.15577 0.15716 0.16623 0.16934 0.17279 Alpha virt. eigenvalues -- 0.18046 0.18610 0.18627 0.20786 0.20882 Alpha virt. eigenvalues -- 0.21148 0.21397 0.22008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.684352 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.252018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.684277 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150630 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810906 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810704 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.227461 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.228222 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140357 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.162641 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130231 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.127283 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.162572 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137789 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864523 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.874168 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.918703 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.923763 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873912 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865084 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.910623 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.908315 Mulliken atomic charges: 1 1 C 0.315648 2 O -0.252018 3 C 0.315723 4 C -0.151467 5 C -0.150630 6 H 0.189094 7 H 0.189296 8 O -0.227461 9 O -0.228222 10 C -0.140357 11 C -0.162641 12 C -0.130231 13 C -0.127283 14 C -0.162572 15 C -0.137789 16 H 0.135477 17 H 0.125832 18 H 0.081297 19 H 0.076237 20 H 0.126088 21 H 0.134916 22 H 0.089377 23 H 0.091685 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.315648 2 O -0.252018 3 C 0.315723 4 C 0.037627 5 C 0.038666 8 O -0.227461 9 O -0.228222 10 C -0.004880 11 C -0.036809 12 C 0.042751 13 C 0.038331 14 C -0.036483 15 C -0.002873 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.097796 2 O -0.829701 3 C 1.098587 4 C -0.219979 5 C -0.217638 6 H 0.196776 7 H 0.196136 8 O -0.667814 9 O -0.668279 10 C -0.122409 11 C -0.114668 12 C -0.044601 13 C -0.034824 14 C -0.117946 15 C -0.115988 16 H 0.119623 17 H 0.105395 18 H 0.027042 19 H 0.013547 20 H 0.105975 21 H 0.119155 22 H 0.037185 23 H 0.036639 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.097796 2 O -0.829701 3 C 1.098587 4 C -0.023203 5 C -0.021501 6 H 0.000000 7 H 0.000000 8 O -0.667814 9 O -0.668279 10 C -0.002786 11 C -0.009273 12 C 0.019081 13 C 0.015909 14 C -0.011970 15 C 0.003168 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7115 Y= -0.0040 Z= -3.9917 Tot= 4.8256 N-N= 4.310665799758D+02 E-N=-7.650682295547D+02 KE=-4.638730525926D+01 Exact polarizability: 54.331 -0.441 132.597 30.855 0.435 75.343 Approx polarizability: 39.787 -0.584 113.500 25.668 0.403 58.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090025 0.000000286 -0.000020954 2 8 0.000100606 -0.000000418 -0.000016245 3 6 0.000082096 0.000000255 -0.000015540 4 6 0.000099223 0.000000469 -0.000025722 5 6 0.000104217 0.000000418 -0.000029092 6 1 0.000008930 0.000000030 -0.000002418 7 1 0.000009767 0.000000272 -0.000002792 8 8 0.000098379 -0.000000646 -0.000013441 9 8 0.000117674 0.000000209 -0.000026703 10 6 -0.000021526 0.000013229 -0.000048990 11 6 -0.000142393 0.000017537 -0.000071875 12 6 -0.000316153 -0.000011278 0.000075113 13 6 -0.000095935 -0.000048621 -0.000105850 14 6 -0.000157360 -0.000004837 0.000003144 15 6 -0.000110236 -0.000023793 0.000027961 16 1 -0.000018098 0.000023894 -0.000041427 17 1 -0.000006449 0.000018873 -0.000011008 18 1 -0.000079163 0.000092924 0.000224018 19 1 -0.000075620 -0.000061124 0.000134991 20 1 -0.000018629 -0.000018178 0.000005755 21 1 -0.000018471 -0.000009391 -0.000002396 22 1 0.000137104 -0.000063771 -0.000004403 23 1 0.000212012 0.000073661 -0.000032128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316153 RMS 0.000079823 This type of calculation cannot be archived. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 14 minutes 48.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 18:01:52 2012.