Entering Link 1 = C:\G09W\l1.exe PID= 2568. 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 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\ Malaeic\nummer 1\DIELS_ALDER_2_MAL_am1_HF_FREEZE_early_IRC_200_rev0for.chk ---------------------------------------------------- # irc=(maxpoints=200,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=200,44=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=200,44=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 mal AM1 freze TS OPTFREQ IRC 150 rev0for ------------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.96482 0.76156 1.43872 C 1.37001 1.35518 0.1338 C 1.36834 -1.35584 0.13504 C 0.96365 -0.76048 1.43935 H 1.69283 1.13073 2.21472 H -0.04497 1.14807 1.74614 H 1.69084 -1.13018 2.21584 H -0.0469 -1.14499 1.74675 C 2.30613 0.69714 -0.66299 H 2.91492 1.25283 -1.39064 C 2.30534 -0.69967 -0.66229 H 2.91353 -1.2568 -1.38933 H 1.20829 -2.4415 0.03168 H 1.21111 2.44089 0.02931 C -0.2925 -0.70521 -1.10168 H 0.06463 -1.34786 -1.90989 C -0.29202 0.70476 -1.10198 H 0.06545 1.34682 -1.9105 C -1.42358 1.14006 -0.23897 C -1.42449 -1.13943 -0.23868 O -2.07733 0.00063 0.27224 O -1.88192 2.21944 0.09953 O -1.88375 -2.21837 0.09998 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964821 0.761561 1.438724 2 6 0 1.370008 1.355177 0.133797 3 6 0 1.368337 -1.355844 0.135041 4 6 0 0.963646 -0.760478 1.439348 5 1 0 1.692829 1.130727 2.214725 6 1 0 -0.044966 1.148073 1.746141 7 1 0 1.690841 -1.130177 2.215845 8 1 0 -0.046898 -1.144991 1.746748 9 6 0 2.306134 0.697135 -0.662995 10 1 0 2.914922 1.252832 -1.390638 11 6 0 2.305340 -0.699672 -0.662286 12 1 0 2.913533 -1.256796 -1.389335 13 1 0 1.208290 -2.441498 0.031684 14 1 0 1.211107 2.440886 0.029314 15 6 0 -0.292496 -0.705208 -1.101681 16 1 0 0.064630 -1.347857 -1.909893 17 6 0 -0.292023 0.704758 -1.101978 18 1 0 0.065451 1.346818 -1.910497 19 6 0 -1.423579 1.140061 -0.238966 20 6 0 -1.424486 -1.139434 -0.238676 21 8 0 -2.077328 0.000635 0.272236 22 8 0 -1.881918 2.219442 0.099530 23 8 0 -1.883747 -2.218371 0.099977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489762 0.000000 3 C 2.519091 2.711021 0.000000 4 C 1.522039 2.519045 1.489783 0.000000 5 H 1.126258 2.117747 3.257824 2.170155 0.000000 6 H 1.124085 2.155156 3.295856 2.180363 1.799946 7 H 2.170183 3.258042 2.117706 1.126250 2.260905 8 H 2.180228 3.295462 2.155214 1.124075 2.902507 9 C 2.494092 1.394355 2.393961 2.889075 2.974124 10 H 3.471243 2.172817 3.394821 3.983681 3.808814 11 C 2.889020 2.393950 1.394369 2.494134 3.464495 12 H 3.983611 3.394819 2.172824 3.471288 4.492174 13 H 3.506940 3.801489 1.102245 2.206173 4.214408 14 H 2.206180 1.102240 3.801455 3.506874 2.593183 15 C 3.191538 2.921559 2.170524 2.835097 4.279103 16 H 4.058722 3.631401 2.425175 3.517195 5.080048 17 C 2.835146 2.170836 2.921145 3.190917 3.888651 18 H 3.516912 2.425092 3.631270 4.058190 4.439877 19 C 2.943189 2.826545 3.763538 3.482474 3.966445 20 C 3.483711 3.764440 2.826014 2.943220 4.570608 21 O 3.345800 3.706491 3.705600 3.344991 4.389130 22 O 3.467388 3.364989 4.831986 4.332697 4.293969 23 O 4.334348 4.833043 3.364704 3.467998 5.336713 6 7 8 9 10 6 H 0.000000 7 H 2.902425 0.000000 8 H 2.293065 1.800003 0.000000 9 C 3.396315 3.464877 3.838887 0.000000 10 H 4.314081 4.492641 4.936104 1.099493 0.000000 11 C 3.839091 2.974320 3.396289 1.396808 2.171257 12 H 4.936326 3.808980 4.314124 2.171255 2.509628 13 H 4.170736 2.592871 2.489553 3.396890 4.310878 14 H 2.489294 4.214683 4.170213 2.172336 2.516092 15 C 3.406759 3.888470 2.892624 2.985279 3.768945 16 H 4.428122 4.440007 3.663962 3.280410 3.893247 17 C 2.892982 4.278631 3.405421 2.634992 3.266222 18 H 3.663699 5.079773 4.426869 2.645564 2.898029 19 C 2.416876 4.569430 3.325624 3.779781 4.490174 20 C 3.327951 3.966109 2.416544 4.179780 5.087280 21 O 2.760345 4.388103 2.758494 4.535914 5.408855 22 O 2.689526 5.335105 4.171335 4.520912 5.115136 23 O 4.174196 4.294036 2.690355 5.161144 6.107242 11 12 13 14 15 11 C 0.000000 12 H 1.099493 0.000000 13 H 2.172342 2.516082 0.000000 14 H 3.396875 4.310878 4.882386 0.000000 15 C 2.634739 3.265826 2.559605 3.665772 0.000000 16 H 2.645269 2.897503 2.504742 4.407892 1.092586 17 C 2.985305 3.769066 3.665386 2.559954 1.409966 18 H 3.280740 3.893840 4.407889 2.504472 2.234529 19 C 4.179552 5.087122 4.452814 2.950541 2.329945 20 C 3.779475 4.489565 2.949572 4.453859 1.488197 21 O 4.535586 5.408387 4.100874 4.102152 2.360400 22 O 5.160884 6.107152 5.592706 3.101738 3.538749 23 O 4.520612 5.114349 3.100829 5.593907 2.503142 16 17 18 19 20 16 H 0.000000 17 C 2.234537 0.000000 18 H 2.694676 1.092580 0.000000 19 C 3.346117 1.488186 2.248104 0.000000 20 C 2.248082 2.329980 3.346094 2.279495 0.000000 21 O 3.341871 2.360417 3.341861 1.409612 1.409607 22 O 4.533482 2.503130 2.931540 1.220540 3.406711 23 O 2.931474 3.538779 4.533425 3.406714 1.220537 21 22 23 21 O 0.000000 22 O 2.234081 0.000000 23 O 2.234085 4.437813 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2197173 0.8818203 0.6760631 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6131741622 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) = -0.504180583862E-01 A.U. after 17 cycles Convg = 0.2881D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.47D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.10D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.77D-07 Max=1.59D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.75D-08 Max=5.24D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.42D-09 Max=1.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.47D-09 Max=9.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55561 -1.45659 -1.44458 -1.36914 -1.23245 Alpha occ. eigenvalues -- -1.19003 -1.18106 -0.97163 -0.89232 -0.86941 Alpha occ. eigenvalues -- -0.83227 -0.81031 -0.67969 -0.66422 -0.65438 Alpha occ. eigenvalues -- -0.64677 -0.63208 -0.59057 -0.58309 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54828 -0.54281 -0.52981 -0.52328 Alpha occ. eigenvalues -- -0.48022 -0.46951 -0.45537 -0.45531 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36666 -0.34273 Alpha virt. eigenvalues -- -0.04039 -0.02011 0.03388 0.05259 0.06304 Alpha virt. eigenvalues -- 0.06702 0.09317 0.10606 0.11563 0.11894 Alpha virt. eigenvalues -- 0.12344 0.12755 0.13250 0.13834 0.14308 Alpha virt. eigenvalues -- 0.14675 0.14744 0.15453 0.15536 0.15773 Alpha virt. eigenvalues -- 0.15896 0.16389 0.17569 0.18173 0.19094 Alpha virt. eigenvalues -- 0.19533 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151625 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151613 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897148 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892368 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.897135 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892380 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148981 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859931 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148916 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859933 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861808 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861814 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829334 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205242 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829322 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677284 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677296 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264448 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263398 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263383 Mulliken atomic charges: 1 1 C -0.151625 2 C -0.080729 3 C -0.080795 4 C -0.151613 5 H 0.102852 6 H 0.107632 7 H 0.102865 8 H 0.107620 9 C -0.148981 10 H 0.140069 11 C -0.148916 12 H 0.140067 13 H 0.138192 14 H 0.138186 15 C -0.205116 16 H 0.170666 17 C -0.205242 18 H 0.170678 19 C 0.322716 20 C 0.322704 21 O -0.264448 22 O -0.263398 23 O -0.263383 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058859 2 C 0.057457 3 C 0.057398 4 C 0.058871 9 C -0.008913 11 C -0.008850 15 C -0.034450 17 C -0.034564 19 C 0.322716 20 C 0.322704 21 O -0.264448 22 O -0.263398 23 O -0.263383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063422 2 C -0.119266 3 C -0.119647 4 C -0.063395 5 H 0.058097 6 H 0.057299 7 H 0.058105 8 H 0.057276 9 C -0.157298 10 H 0.140623 11 C -0.157020 12 H 0.140619 13 H 0.098501 14 H 0.098462 15 C -0.135724 16 H 0.094665 17 C -0.136111 18 H 0.094683 19 C 1.154284 20 C 1.154222 21 O -0.819173 22 O -0.717892 23 O -0.717908 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051973 2 C -0.020804 3 C -0.021146 4 C 0.051987 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.016676 10 H 0.000000 11 C -0.016401 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.041058 16 H 0.000000 17 C -0.041428 18 H 0.000000 19 C 1.154284 20 C 1.154222 21 O -0.819173 22 O -0.717892 23 O -0.717908 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2645 Y= -0.0021 Z= -1.7818 Tot= 5.5579 N-N= 4.706131741622D+02 E-N=-8.433776458344D+02 KE=-4.715143696137D+01 Exact polarizability: 112.689 0.007 122.730 -7.073 -0.004 70.324 Approx polarizability: 87.518 0.011 117.876 -8.107 -0.008 51.732 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030915 0.000077673 0.000089347 2 6 0.000041058 -0.000031679 -0.000017592 3 6 0.000045286 0.000024923 -0.000011729 4 6 0.000026574 -0.000067168 0.000081258 5 1 0.000008022 -0.000022678 -0.000006942 6 1 0.000008834 -0.000062619 -0.000116448 7 1 0.000004129 0.000025676 0.000000036 8 1 0.000010935 0.000043499 -0.000112194 9 6 -0.000038306 0.000054032 -0.000018326 10 1 0.000013840 -0.000021344 0.000001415 11 6 -0.000039046 -0.000053785 -0.000019872 12 1 0.000015016 0.000020559 0.000002644 13 1 0.000015186 -0.000000182 0.000014540 14 1 0.000012852 -0.000000927 0.000012918 15 6 -0.000059857 -0.000025290 0.000054762 16 1 0.000065503 0.000029324 0.000037844 17 6 -0.000058444 0.000026178 0.000055516 18 1 0.000064898 -0.000026506 0.000039505 19 6 -0.000068436 0.000055250 -0.000107914 20 6 -0.000070495 -0.000042518 -0.000105048 21 8 0.000087141 -0.000000074 0.000123509 22 8 -0.000059006 -0.000000219 0.000001043 23 8 -0.000056598 -0.000002127 0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123509 RMS 0.000049909 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 0.2656 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 1.029909 0.761618 1.446657 2 6 0 1.418088 1.351235 0.133283 3 6 0 1.416419 -1.351915 0.134516 4 6 0 1.028733 -0.760557 1.447280 5 1 0 1.761172 1.132090 2.218223 6 1 0 0.020786 1.147415 1.758063 7 1 0 1.759184 -1.131571 2.219342 8 1 0 0.018853 -1.144351 1.758671 9 6 0 2.373794 0.692215 -0.657695 10 1 0 2.989387 1.255617 -1.373586 11 6 0 2.373005 -0.694778 -0.656992 12 1 0 2.987992 -1.259603 -1.372283 13 1 0 1.271277 -2.440531 0.036813 14 1 0 1.274080 2.439892 0.034437 15 6 0 -0.214569 -0.711831 -1.081703 16 1 0 0.114614 -1.341731 -1.913218 17 6 0 -0.214094 0.711355 -1.082013 18 1 0 0.115414 1.340671 -1.913833 19 6 0 -1.357791 1.140037 -0.231688 20 6 0 -1.358699 -1.139432 -0.231398 21 8 0 -2.011859 0.000624 0.278614 22 8 0 -1.817387 2.219225 0.107206 23 8 0 -1.819215 -2.218176 0.107651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491068 0.000000 3 C 2.517563 2.703150 0.000000 4 C 1.522175 2.517509 1.491091 0.000000 5 H 1.125748 2.124313 3.260516 2.170929 0.000000 6 H 1.124341 2.152651 3.290948 2.180115 1.800257 7 H 2.170955 3.260723 2.124274 1.125740 2.263662 8 H 2.179978 3.290546 2.152708 1.124331 2.903282 9 C 2.497828 1.404752 2.392202 2.889750 2.973164 10 H 3.469490 2.179169 3.398209 3.983266 3.798008 11 C 2.889695 2.392190 1.404767 2.497871 3.461019 12 H 3.983196 3.398206 2.179176 3.469536 4.485200 13 H 3.507089 3.795833 1.102587 2.206934 4.214518 14 H 2.206942 1.102581 3.795797 3.507021 2.591627 15 C 3.179997 2.897931 2.132842 2.818498 4.265338 16 H 4.068244 3.624814 2.426524 3.530768 5.089180 17 C 2.818554 2.133169 2.897516 3.179382 3.869141 18 H 3.530510 2.426470 3.624688 4.067726 4.452630 19 C 2.942984 2.807723 3.747021 3.482340 3.966113 20 C 3.483577 3.747928 2.807191 2.943015 4.571001 21 O 3.346011 3.689148 3.688254 3.345202 4.390679 22 O 3.467830 3.349983 4.817809 4.333048 4.294687 23 O 4.334699 4.818867 3.349695 3.468438 5.338348 6 7 8 9 10 6 H 0.000000 7 H 2.903202 0.000000 8 H 2.291767 1.800314 0.000000 9 C 3.402902 3.461399 3.841555 0.000000 10 H 4.316425 4.485666 4.939125 1.099489 0.000000 11 C 3.841758 2.973360 3.402878 1.386994 2.167366 12 H 4.939343 3.798175 4.316474 2.167364 2.515221 13 H 4.171305 2.591305 2.492678 3.392931 4.313077 14 H 2.492414 4.214794 4.170777 2.177796 2.515416 15 C 3.402419 3.868951 2.882583 2.975021 3.771125 16 H 4.436548 4.452733 3.678437 3.288946 3.911744 17 C 2.882941 4.264874 3.401088 2.622513 3.262442 18 H 3.678195 5.088919 4.435307 2.664330 2.925546 19 C 2.420669 4.569823 3.327929 3.782426 4.496136 20 C 3.330255 3.965776 2.420341 4.179493 5.093791 21 O 2.763249 4.389653 2.761400 4.537502 5.414539 22 O 2.693137 5.336742 4.172860 4.525796 5.121168 23 O 4.175723 4.294751 2.693968 5.161148 6.114242 11 12 13 14 15 11 C 0.000000 12 H 1.099489 0.000000 13 H 2.177802 2.515403 0.000000 14 H 3.392915 4.313076 4.880425 0.000000 15 C 2.622253 3.262037 2.539137 3.659946 0.000000 16 H 2.664016 2.925005 2.519495 4.408900 1.093870 17 C 2.975053 3.771245 3.659575 2.539480 1.423187 18 H 3.289289 3.912340 4.408915 2.519235 2.239218 19 C 4.179267 5.093629 4.450231 2.947403 2.336429 20 C 3.782124 4.495529 2.946450 4.451265 1.488253 21 O 4.537178 5.414069 4.098376 4.099640 2.363960 22 O 5.160892 6.114148 5.590897 3.100186 3.545930 23 O 4.525498 5.120382 3.099291 5.592087 2.501705 16 17 18 19 20 16 H 0.000000 17 C 2.239222 0.000000 18 H 2.682403 1.093864 0.000000 19 C 3.339864 1.488241 2.245038 0.000000 20 C 2.245016 2.336468 3.339837 2.279470 0.000000 21 O 3.335856 2.363981 3.335843 1.409425 1.409418 22 O 4.527157 2.501692 2.931241 1.220952 3.406703 23 O 2.931171 3.545965 4.527094 3.406708 1.220949 21 22 23 21 O 0.000000 22 O 2.233695 0.000000 23 O 2.233699 4.437401 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2221700 0.8841043 0.6770998 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8343759611 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513389908153E-01 A.U. after 14 cycles Convg = 0.3791D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.49D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.76D-04 Max=6.37D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.07D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.14D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.01D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.05D-08 Max=5.98D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.78D-09 Max=7.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.12 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 0.000249394 0.000144789 0.000235863 2 6 -0.010285742 -0.002216456 -0.004943572 3 6 -0.010280717 0.002215912 -0.004944633 4 6 0.000244431 -0.000134834 0.000227304 5 1 0.000150807 0.000035059 -0.000213369 6 1 0.000065882 -0.000101765 0.000066009 7 1 0.000146922 -0.000032507 -0.000206448 8 1 0.000067957 0.000082786 0.000070332 9 6 0.001857960 -0.002658826 -0.001672243 10 1 0.000463774 0.000084052 0.000560129 11 6 0.001860628 0.002655424 -0.001676738 12 1 0.000464672 -0.000084737 0.000561267 13 1 0.000005507 0.000089995 -0.000059307 14 1 0.000002421 -0.000091184 -0.000061210 15 6 0.007996958 -0.004828514 0.007043819 16 1 -0.000772734 0.000595277 -0.000200499 17 6 0.008000085 0.004827050 0.007035924 18 1 -0.000774660 -0.000592451 -0.000199085 19 6 0.000255845 0.000108997 -0.000291518 20 6 0.000252842 -0.000096009 -0.000288696 21 8 0.000562254 -0.000000018 -0.000910440 22 8 -0.000268459 -0.000232870 -0.000066632 23 8 -0.000266026 0.000230831 -0.000066256 ------------------------------------------------------------------- Cartesian Forces: Max 0.010285742 RMS 0.002888690 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 0.26553 # 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 1.030337 0.761716 1.446892 2 6 0 1.401262 1.347477 0.125059 3 6 0 1.399611 -1.348158 0.126293 4 6 0 1.029164 -0.760661 1.447515 5 1 0 1.764036 1.133460 2.214540 6 1 0 0.021292 1.146157 1.760722 7 1 0 1.762031 -1.132899 2.215714 8 1 0 0.019422 -1.143259 1.761353 9 6 0 2.376760 0.687583 -0.660335 10 1 0 2.999528 1.258444 -1.363616 11 6 0 2.375979 -0.690155 -0.659636 12 1 0 2.998143 -1.262438 -1.362297 13 1 0 1.271256 -2.439852 0.035545 14 1 0 1.274004 2.439194 0.033137 15 6 0 -0.201492 -0.719039 -1.069528 16 1 0 0.101060 -1.334544 -1.922702 17 6 0 -0.201012 0.718566 -1.069850 18 1 0 0.101833 1.333513 -1.923313 19 6 0 -1.357334 1.140080 -0.232272 20 6 0 -1.358247 -1.139463 -0.231977 21 8 0 -2.011166 0.000627 0.277512 22 8 0 -1.817819 2.219039 0.107151 23 8 0 -1.819641 -2.217985 0.107596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492630 0.000000 3 C 2.516330 2.695636 0.000000 4 C 1.522378 2.516266 1.492652 0.000000 5 H 1.125073 2.131510 3.263741 2.171649 0.000000 6 H 1.124480 2.149474 3.285229 2.179418 1.800907 7 H 2.171642 3.263933 2.131517 1.125071 2.266360 8 H 2.179396 3.284922 2.149495 1.124480 2.903878 9 C 2.501750 1.415591 2.391201 2.890753 2.973069 10 H 3.467479 2.185986 3.402049 3.982660 3.787514 11 C 2.890699 2.391184 1.415608 2.501793 3.458458 12 H 3.982588 3.402046 2.185990 3.467521 4.478517 13 H 3.507133 3.790617 1.102953 2.207249 4.214192 14 H 2.207263 1.102946 3.790579 3.507062 2.589129 15 C 3.168977 2.875126 2.095068 2.802098 4.252077 16 H 4.075785 3.616226 2.425861 3.542468 5.096401 17 C 2.802155 2.095381 2.874735 3.168371 3.849775 18 H 3.542224 2.425807 3.616140 4.075290 4.463716 19 C 2.943420 2.789364 3.731038 3.482797 3.966091 20 C 3.484023 3.731921 2.788851 2.943453 4.571681 21 O 3.346259 3.671773 3.670898 3.345456 4.391758 22 O 3.468528 3.335030 4.803865 4.333647 4.295259 23 O 4.335287 4.804898 3.334747 3.469131 5.339863 6 7 8 9 10 6 H 0.000000 7 H 2.903668 0.000000 8 H 2.289417 1.800899 0.000000 9 C 3.408816 3.458858 3.843644 0.000000 10 H 4.317868 4.479009 4.941118 1.099240 0.000000 11 C 3.843790 2.973313 3.408791 1.377738 2.163664 12 H 4.941277 3.787732 4.317890 2.163666 2.520883 13 H 4.171103 2.588846 2.495327 3.389282 4.315318 14 H 2.495151 4.214458 4.170693 2.182914 2.514462 15 C 3.396896 3.849613 2.871003 2.965368 3.774051 16 H 4.441604 4.463852 3.689921 3.295660 3.929031 17 C 2.871304 4.251634 3.395688 2.610282 3.259023 18 H 3.689674 5.096174 4.440491 2.680976 2.952208 19 C 2.423359 4.570504 3.329210 3.785690 4.502910 20 C 3.331371 3.965775 2.423087 4.179935 5.101056 21 O 2.764605 4.390732 2.762888 4.539313 5.420560 22 O 2.695867 5.338244 4.173354 4.530881 5.127644 23 O 4.176040 4.295340 2.696683 5.161572 6.121635 11 12 13 14 15 11 C 0.000000 12 H 1.099240 0.000000 13 H 2.182917 2.514439 0.000000 14 H 3.389263 4.315318 4.879047 0.000000 15 C 2.610019 3.258629 2.520192 3.656145 0.000000 16 H 2.680639 2.951668 2.534915 4.409331 1.094664 17 C 2.965409 3.774188 3.655827 2.520479 1.437605 18 H 3.296035 3.929671 4.409416 2.534602 2.243641 19 C 4.179716 5.100905 4.449396 2.946536 2.343778 20 C 3.785394 4.502319 2.945651 4.450372 1.488734 21 O 4.538994 5.420101 4.097411 4.098618 2.367986 22 O 5.161328 6.121556 5.590418 3.100535 3.553785 23 O 4.530578 5.126861 3.099687 5.591556 2.500174 16 17 18 19 20 16 H 0.000000 17 C 2.243627 0.000000 18 H 2.668057 1.094657 0.000000 19 C 3.332901 1.488721 2.241920 0.000000 20 C 2.241915 2.343820 3.332875 2.279543 0.000000 21 O 3.329433 2.368011 3.329412 1.409160 1.409144 22 O 4.519994 2.500163 2.931212 1.221231 3.406721 23 O 2.931155 3.553825 4.519933 3.406735 1.221231 21 22 23 21 O 0.000000 22 O 2.233329 0.000000 23 O 2.233337 4.437025 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2244838 0.8862356 0.6780036 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0436257278 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.541693819332E-01 A.U. after 14 cycles Convg = 0.3362D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.01D-03 Max=1.01D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.56D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.85D-04 Max=6.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.36D-05 Max=9.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.24D-05 Max=1.34D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.00D-06 Max=2.03D-05 LinEq1: Iter= 8 NonCon= 53 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.92D-08 Max=5.87D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.46D-09 Max=7.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.32 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 0.000365197 0.000090826 0.000151478 2 6 -0.020153171 -0.004667454 -0.010303235 3 6 -0.020142160 0.004673829 -0.010311996 4 6 0.000369420 -0.000096459 0.000152990 5 1 0.000307678 0.000148312 -0.000432145 6 1 0.000096278 -0.000095077 0.000378419 7 1 0.000308447 -0.000148425 -0.000431437 8 1 0.000097337 0.000093117 0.000378903 9 6 0.003311965 -0.004526074 -0.002944659 10 1 0.000972434 0.000268946 0.001097778 11 6 0.003319618 0.004518408 -0.002949273 12 1 0.000972135 -0.000268810 0.001098071 13 1 -0.000027548 0.000166559 -0.000150640 14 1 -0.000029915 -0.000166893 -0.000151578 15 6 0.015996304 -0.008478992 0.014418794 16 1 -0.001457577 0.000914118 -0.000658501 17 6 0.016000661 0.008477335 0.014403365 18 1 -0.001460079 -0.000913635 -0.000659495 19 6 0.000671812 0.000100307 -0.000345611 20 6 0.000669900 -0.000095948 -0.000345087 21 8 0.000971613 0.000002416 -0.002085345 22 8 -0.000582061 -0.000424201 -0.000155134 23 8 -0.000578287 0.000427795 -0.000155662 ------------------------------------------------------------------- Cartesian Forces: Max 0.020153171 RMS 0.005696939 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 0.53100 # 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 1.030614 0.761775 1.446924 2 6 0 1.384469 1.343546 0.116418 3 6 0 1.382826 -1.344220 0.117644 4 6 0 1.029444 -0.760724 1.447548 5 1 0 1.767267 1.135012 2.210090 6 1 0 0.022210 1.145268 1.764555 7 1 0 1.765269 -1.134454 2.211269 8 1 0 0.020348 -1.142383 1.765190 9 6 0 2.379453 0.683762 -0.662717 10 1 0 3.009699 1.261580 -1.353029 11 6 0 2.378678 -0.686340 -0.662023 12 1 0 3.008310 -1.265574 -1.351708 13 1 0 1.270802 -2.438742 0.034020 14 1 0 1.273530 2.438079 0.031604 15 6 0 -0.188217 -0.725854 -1.057289 16 1 0 0.087791 -1.326968 -1.930897 17 6 0 -0.187734 0.725379 -1.057623 18 1 0 0.088540 1.325939 -1.931520 19 6 0 -1.356712 1.140112 -0.232490 20 6 0 -1.357626 -1.139492 -0.232195 21 8 0 -2.010591 0.000628 0.276163 22 8 0 -1.818207 2.218794 0.107047 23 8 0 -1.820027 -2.217739 0.107492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494630 0.000000 3 C 2.515205 2.687767 0.000000 4 C 1.522500 2.515135 1.494654 0.000000 5 H 1.124449 2.138571 3.266913 2.172480 0.000000 6 H 1.124648 2.147422 3.280418 2.178949 1.801064 7 H 2.172470 3.267092 2.138581 1.124447 2.269467 8 H 2.178933 3.280110 2.147439 1.124649 2.904512 9 C 2.505203 1.425608 2.390594 2.891762 2.971771 10 H 3.465014 2.192570 3.405846 3.981753 3.775643 11 C 2.891708 2.390577 1.425625 2.505246 3.455457 12 H 3.981680 3.405842 2.192574 3.465057 4.470952 13 H 3.506751 3.784893 1.103413 2.207274 4.213488 14 H 2.207291 1.103405 3.784856 3.506682 2.586032 15 C 3.157479 2.851902 2.056944 2.785340 4.238220 16 H 4.081843 3.606178 2.423620 3.552638 5.101937 17 C 2.785400 2.057261 2.851518 3.156883 3.829854 18 H 3.552417 2.423590 3.606106 4.081368 4.472976 19 C 2.943280 2.770775 3.714778 3.482736 3.965535 20 C 3.483956 3.715655 2.770268 2.943316 4.571989 21 O 3.346483 3.654501 3.653632 3.345685 4.393075 22 O 3.468999 3.320132 4.789760 4.334004 4.295695 23 O 4.335635 4.790785 3.319850 3.469600 5.341398 6 7 8 9 10 6 H 0.000000 7 H 2.904297 0.000000 8 H 2.287652 1.801055 0.000000 9 C 3.414855 3.455854 3.846416 0.000000 10 H 4.319485 4.471444 4.943536 1.098915 0.000000 11 C 3.846558 2.972017 3.414830 1.370103 2.161035 12 H 4.943688 3.775865 4.319509 2.161037 2.527155 13 H 4.171194 2.585746 2.498226 3.385939 4.317413 14 H 2.498055 4.213755 4.170790 2.186955 2.513093 15 C 3.392371 3.829691 2.860662 2.955611 3.776774 16 H 4.446641 4.473090 3.701309 3.301974 3.946145 17 C 2.860956 4.237789 3.391181 2.597717 3.255511 18 H 3.701082 5.101730 4.445552 2.696393 2.978584 19 C 2.426858 4.570818 3.331187 3.788440 4.509535 20 C 3.333329 3.965226 2.426597 4.180355 5.108321 21 O 2.767271 4.392056 2.765572 4.540997 5.426562 22 O 2.699430 5.339786 4.174594 4.535329 5.133883 23 O 4.177261 4.295780 2.700247 5.162127 6.129032 11 12 13 14 15 11 C 0.000000 12 H 1.098915 0.000000 13 H 2.186957 2.513066 0.000000 14 H 3.385921 4.317413 4.876822 0.000000 15 C 2.597450 3.255114 2.500735 3.651420 0.000000 16 H 2.696036 2.978030 2.548815 4.408284 1.095769 17 C 2.955659 3.776914 3.651120 2.501010 1.451234 18 H 3.302366 3.946794 4.408392 2.548512 2.247383 19 C 4.180140 5.108169 4.447815 2.944935 2.351065 20 C 3.788149 4.508948 2.944072 4.448774 1.489763 21 O 4.540683 5.426104 4.095937 4.097124 2.372112 22 O 5.161891 6.128952 5.589271 3.100422 3.561390 23 O 4.535026 5.133100 3.099590 5.590393 2.499047 16 17 18 19 20 16 H 0.000000 17 C 2.247365 0.000000 18 H 2.652908 1.095762 0.000000 19 C 3.325306 1.489751 2.238300 0.000000 20 C 2.238295 2.351111 3.325274 2.279604 0.000000 21 O 3.322173 2.372142 3.322147 1.408797 1.408781 22 O 4.512036 2.499037 2.930636 1.221400 3.406656 23 O 2.930575 3.561434 4.511967 3.406672 1.221400 21 22 23 21 O 0.000000 22 O 2.232907 0.000000 23 O 2.232917 4.436534 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2269403 0.8884669 0.6789332 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2711387647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.586790438648E-01 A.U. after 13 cycles Convg = 0.9363D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.43D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.42D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=8.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.63D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.19D-05 Max=6.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=9.98D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.65D-06 Max=1.73D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.29D-07 Max=1.38D-06 LinEq1: Iter= 9 NonCon= 5 RMS=3.98D-08 Max=4.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.49D-09 Max=7.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.85 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 0.000349412 0.000096111 -0.000128881 2 6 -0.028056865 -0.006897741 -0.015116536 3 6 -0.028043961 0.006908363 -0.015131474 4 6 0.000353784 -0.000102712 -0.000127749 5 1 0.000478395 0.000230357 -0.000699379 6 1 0.000151235 -0.000130189 0.000574046 7 1 0.000479216 -0.000231292 -0.000699044 8 1 0.000152086 0.000129141 0.000574536 9 6 0.004120041 -0.005245654 -0.003713533 10 1 0.001404254 0.000421638 0.001587447 11 6 0.004129152 0.005236570 -0.003719147 12 1 0.001403711 -0.000421459 0.001587531 13 1 -0.000090271 0.000244814 -0.000230794 14 1 -0.000092859 -0.000245374 -0.000231616 15 6 0.022576529 -0.011001140 0.020594334 16 1 -0.001831379 0.001244332 -0.000805297 17 6 0.022581537 0.010997592 0.020572104 18 1 -0.001834893 -0.001244353 -0.000806659 19 6 0.001150400 0.000123222 -0.000103566 20 6 0.001148027 -0.000119129 -0.000103484 21 8 0.001257147 0.000002612 -0.003241648 22 8 -0.000894173 -0.000639179 -0.000315269 23 8 -0.000890525 0.000643468 -0.000315923 ------------------------------------------------------------------- Cartesian Forces: Max 0.028056865 RMS 0.007978798 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 0.79649 # 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 1.030773 0.761819 1.446716 2 6 0 1.367785 1.339359 0.107288 3 6 0 1.366150 -1.340027 0.108505 4 6 0 1.029605 -0.760772 1.447340 5 1 0 1.770868 1.136722 2.204802 6 1 0 0.023299 1.144401 1.768726 7 1 0 1.768875 -1.136172 2.205982 8 1 0 0.021442 -1.141522 1.769365 9 6 0 2.381783 0.680747 -0.664823 10 1 0 3.019957 1.264868 -1.341835 11 6 0 2.381014 -0.683330 -0.664132 12 1 0 3.018564 -1.268860 -1.340514 13 1 0 1.269865 -2.437193 0.032256 14 1 0 1.272576 2.436525 0.029835 15 6 0 -0.174773 -0.732137 -1.044827 16 1 0 0.075916 -1.318963 -1.937196 17 6 0 -0.174287 0.731659 -1.045174 18 1 0 0.076641 1.317933 -1.937830 19 6 0 -1.355942 1.140166 -0.232427 20 6 0 -1.356858 -1.139544 -0.232132 21 8 0 -2.010057 0.000629 0.274642 22 8 0 -1.818629 2.218504 0.106879 23 8 0 -1.820447 -2.217446 0.107324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497063 0.000000 3 C 2.514169 2.679387 0.000000 4 C 1.522592 2.514092 1.497090 0.000000 5 H 1.123827 2.145484 3.269946 2.173408 0.000000 6 H 1.124750 2.146166 3.275968 2.178446 1.801171 7 H 2.173396 3.270114 2.145497 1.123825 2.272895 8 H 2.178430 3.275654 2.146182 1.124750 2.905252 9 C 2.508066 1.434614 2.390204 2.892679 2.969154 10 H 3.462070 2.198904 3.409405 3.980480 3.762350 11 C 2.892626 2.390187 1.434631 2.508110 3.451905 12 H 3.980405 3.409400 2.198907 3.462115 4.462380 13 H 3.505929 3.778566 1.104019 2.206937 4.212342 14 H 2.206957 1.104010 3.778530 3.505861 2.582298 15 C 3.145319 2.828064 2.018451 2.768076 4.223534 16 H 4.085616 3.593816 2.418685 3.560363 5.104840 17 C 2.768139 2.018776 2.827685 3.144731 3.809206 18 H 3.560166 2.418681 3.593754 4.085160 4.479357 19 C 2.942631 2.752049 3.698294 3.482244 3.964472 20 C 3.483459 3.699168 2.751544 2.942669 4.571947 21 O 3.346612 3.637309 3.636445 3.345818 4.394498 22 O 3.469320 3.305469 4.775558 4.334208 4.296047 23 O 4.335833 4.776577 3.305188 3.469920 5.342977 6 7 8 9 10 6 H 0.000000 7 H 2.905037 0.000000 8 H 2.285924 1.801162 0.000000 9 C 3.420465 3.452299 3.849304 0.000000 10 H 4.320887 4.462870 4.945844 1.098549 0.000000 11 C 3.849443 2.969400 3.420442 1.364077 2.159400 12 H 4.945990 3.762574 4.320914 2.159402 2.533729 13 H 4.170979 2.582005 2.500973 3.382873 4.319283 14 H 2.500803 4.212611 4.170578 2.189897 2.511494 15 C 3.387728 3.809038 2.850573 2.945611 3.779225 16 H 4.450256 4.479447 3.711205 3.306781 3.962072 17 C 2.850865 4.223114 3.386553 2.584716 3.252002 18 H 3.710999 5.104651 4.449186 2.709287 3.003520 19 C 2.430419 4.570781 3.333235 3.790597 4.516064 20 C 3.335366 3.964167 2.430165 4.180684 5.115579 21 O 2.770386 4.393486 2.768699 4.542402 5.432526 22 O 2.703355 5.341373 4.176061 4.539128 5.140049 23 O 4.178717 4.296133 2.704173 5.162797 6.136456 11 12 13 14 15 11 C 0.000000 12 H 1.098549 0.000000 13 H 2.189896 2.511464 0.000000 14 H 3.382857 4.319284 4.873719 0.000000 15 C 2.584445 3.251601 2.480787 3.645564 0.000000 16 H 2.708911 3.002952 2.560214 4.405099 1.097056 17 C 2.945666 3.779366 3.645278 2.481054 1.463796 18 H 3.307188 3.962726 4.405223 2.559925 2.250211 19 C 4.180472 5.115425 4.445494 2.942522 2.358108 20 C 3.790308 4.515479 2.941677 4.446439 1.491234 21 O 4.542091 5.432068 4.093850 4.095021 2.376175 22 O 5.162566 6.136374 5.587474 3.099842 3.568608 23 O 4.538825 5.139268 3.099024 5.588582 2.498367 16 17 18 19 20 16 H 0.000000 17 C 2.250189 0.000000 18 H 2.636896 1.097049 0.000000 19 C 3.317193 1.491222 2.234344 0.000000 20 C 2.234339 2.358158 3.317155 2.279710 0.000000 21 O 3.314337 2.376209 3.314306 1.408378 1.408362 22 O 4.503466 2.498358 2.929831 1.221482 3.406559 23 O 2.929765 3.568657 4.503388 3.406576 1.221482 21 22 23 21 O 0.000000 22 O 2.232433 0.000000 23 O 2.232444 4.435950 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296305 0.8908271 0.6798942 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5275191156 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.644865390476E-01 A.U. after 13 cycles Convg = 0.6935D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.37D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.42D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.76D-05 Max=5.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.01D-06 Max=7.91D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.31D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.45D-08 Max=2.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.22D-09 Max=2.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.08 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 0.000186955 0.000082788 -0.000695497 2 6 -0.033798956 -0.008837503 -0.019200830 3 6 -0.033784381 0.008850666 -0.019220825 4 6 0.000191089 -0.000090141 -0.000695039 5 1 0.000643428 0.000304074 -0.000990082 6 1 0.000208675 -0.000147720 0.000743764 7 1 0.000644255 -0.000305724 -0.000989850 8 1 0.000209392 0.000146967 0.000744287 9 6 0.004299942 -0.005069061 -0.003967189 10 1 0.001716516 0.000542974 0.002004629 11 6 0.004309320 0.005059771 -0.003973084 12 1 0.001715774 -0.000542650 0.002004675 13 1 -0.000205489 0.000348054 -0.000325540 14 1 -0.000208266 -0.000348516 -0.000326196 15 6 0.027608235 -0.012256832 0.025500213 16 1 -0.001931412 0.001508556 -0.000728039 17 6 0.027612982 0.012251521 0.025472783 18 1 -0.001935586 -0.001508907 -0.000729743 19 6 0.001755527 0.000151083 0.000436925 20 6 0.001752719 -0.000147062 0.000436890 21 8 0.001400750 0.000002811 -0.004386134 22 8 -0.001197517 -0.000867047 -0.000557633 23 8 -0.001193952 0.000871899 -0.000558486 ------------------------------------------------------------------- Cartesian Forces: Max 0.033798956 RMS 0.009697241 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 1.06198 # 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 1.030806 0.761848 1.446226 2 6 0 1.351257 1.334929 0.097721 3 6 0 1.349629 -1.335590 0.098927 4 6 0 1.029641 -0.760805 1.446850 5 1 0 1.774836 1.138562 2.198639 6 1 0 0.024561 1.143605 1.773171 7 1 0 1.772848 -1.138023 2.199821 8 1 0 0.022707 -1.140730 1.773813 9 6 0 2.383740 0.678417 -0.666644 10 1 0 3.030146 1.268255 -1.330123 11 6 0 2.382975 -0.681004 -0.665956 12 1 0 3.028748 -1.272246 -1.328801 13 1 0 1.268321 -2.435207 0.030183 14 1 0 1.271017 2.434537 0.027759 15 6 0 -0.161222 -0.737868 -1.032141 16 1 0 0.065698 -1.310698 -1.941549 17 6 0 -0.160734 0.737388 -1.032502 18 1 0 0.066400 1.309666 -1.942194 19 6 0 -1.354979 1.140233 -0.232071 20 6 0 -1.355896 -1.139608 -0.231776 21 8 0 -2.009568 0.000630 0.272946 22 8 0 -1.819090 2.218171 0.106639 23 8 0 -1.820907 -2.217111 0.107083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499859 0.000000 3 C 2.513188 2.670520 0.000000 4 C 1.522654 2.513103 1.499889 0.000000 5 H 1.123218 2.152171 3.272770 2.174419 0.000000 6 H 1.124794 2.145661 3.271897 2.177946 1.801253 7 H 2.174406 3.272928 2.152185 1.123216 2.276586 8 H 2.177930 3.271577 2.145678 1.124794 2.906132 9 C 2.510300 1.442665 2.389918 2.893406 2.965188 10 H 3.458600 2.204960 3.412672 3.978779 3.747637 11 C 2.893353 2.389902 1.442683 2.510345 3.447689 12 H 3.978704 3.412667 2.204963 3.458647 4.452765 13 H 3.504676 3.771653 1.104760 2.206250 4.210770 14 H 2.206272 1.104749 3.771618 3.504610 2.578004 15 C 3.132473 2.803689 1.979711 2.750287 4.207999 16 H 4.087041 3.579194 2.410942 3.565504 5.105016 17 C 2.750356 1.980045 2.803314 3.131894 3.787829 18 H 3.565330 2.410964 3.579139 4.086601 4.482693 19 C 2.941399 2.733200 3.681598 3.481255 3.962840 20 C 3.482467 3.682470 2.732698 2.941439 4.571484 21 O 3.346627 3.620249 3.619388 3.345837 4.396009 22 O 3.469478 3.291094 4.761308 4.334251 4.296316 23 O 4.335871 4.762322 3.290812 3.470076 5.344579 6 7 8 9 10 6 H 0.000000 7 H 2.905919 0.000000 8 H 2.284336 1.801245 0.000000 9 C 3.425613 3.448081 3.852220 0.000000 10 H 4.321980 4.453254 4.947960 1.098159 0.000000 11 C 3.852357 2.965433 3.425592 1.359421 2.158601 12 H 4.948101 3.747862 4.322012 2.158604 2.540502 13 H 4.170473 2.577705 2.503492 3.379997 4.320890 14 H 2.503322 4.211041 4.170074 2.191872 2.509699 15 C 3.382933 3.787655 2.840688 2.935351 3.781290 16 H 4.452465 4.482758 3.719496 3.309876 3.976530 17 C 2.840977 4.207590 3.381772 2.571319 3.248402 18 H 3.719310 5.104844 4.451411 2.719480 3.026572 19 C 2.433955 4.570323 3.335323 3.792117 4.522326 20 C 3.337445 3.962538 2.433708 4.180814 5.122650 21 O 2.773941 4.395002 2.772264 4.543498 5.438328 22 O 2.707595 5.342983 4.177786 4.542311 5.146038 23 O 4.180433 4.296401 2.708413 5.163506 6.143782 11 12 13 14 15 11 C 0.000000 12 H 1.098159 0.000000 13 H 2.191869 2.509665 0.000000 14 H 3.379983 4.320892 4.869746 0.000000 15 C 2.571043 3.247996 2.460302 3.638524 0.000000 16 H 2.719085 3.025988 2.568764 4.399745 1.098476 17 C 2.935413 3.781431 3.638249 2.460565 1.475256 18 H 3.310298 3.977188 4.399882 2.568493 2.252200 19 C 4.180606 5.122493 4.442325 2.939149 2.364833 20 C 3.791832 4.521744 2.938319 4.443259 1.493060 21 O 4.543192 5.437870 4.091063 4.092219 2.380129 22 O 5.163281 6.143698 5.584969 3.098677 3.575404 23 O 4.542008 5.145259 3.097872 5.586065 2.498109 16 17 18 19 20 16 H 0.000000 17 C 2.252176 0.000000 18 H 2.620365 1.098468 0.000000 19 C 3.308732 1.493049 2.230146 0.000000 20 C 2.230141 2.364887 3.308686 2.279842 0.000000 21 O 3.306101 2.380167 3.306065 1.407914 1.407897 22 O 4.494487 2.498100 2.928852 1.221504 3.406428 23 O 2.928781 3.575457 4.494400 3.406446 1.221504 21 22 23 21 O 0.000000 22 O 2.231911 0.000000 23 O 2.231923 4.435283 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2325761 0.8933270 0.6808928 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8150374188 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.712644693432E-01 A.U. after 13 cycles Convg = 0.4421D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.32D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.57D-03 Max=6.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.32D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.96D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.95D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=7.72D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.69D-08 Max=1.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.92D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.22 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 -0.000074597 0.000058752 -0.001469078 2 6 -0.037913243 -0.010514351 -0.022624705 3 6 -0.037896993 0.010528980 -0.022648720 4 6 -0.000070681 -0.000066954 -0.001469243 5 1 0.000797212 0.000365275 -0.001288278 6 1 0.000268592 -0.000147106 0.000886875 7 1 0.000798041 -0.000367578 -0.001288105 8 1 0.000269192 0.000146478 0.000887430 9 6 0.004058069 -0.004465780 -0.003867626 10 1 0.001922682 0.000634905 0.002352069 11 6 0.004067170 0.004457148 -0.003873356 12 1 0.001921827 -0.000634401 0.002352102 13 1 -0.000358288 0.000460674 -0.000433164 14 1 -0.000361198 -0.000460996 -0.000433596 15 6 0.031410472 -0.012652134 0.029422812 16 1 -0.001837837 0.001704805 -0.000508158 17 6 0.031414517 0.012645422 0.029391430 18 1 -0.001842387 -0.001705484 -0.000510065 19 6 0.002473781 0.000172002 0.001164242 20 6 0.002470576 -0.000168050 0.001164304 21 8 0.001437630 0.000003026 -0.005490037 22 8 -0.001479023 -0.001092388 -0.000858021 23 8 -0.001475513 0.001097754 -0.000859113 ------------------------------------------------------------------- Cartesian Forces: Max 0.037913243 RMS 0.010997680 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 1.32747 # 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 1.030715 0.761864 1.445437 2 6 0 1.334911 1.330287 0.087789 3 6 0 1.333290 -1.330942 0.088985 4 6 0 1.029551 -0.760824 1.446061 5 1 0 1.779139 1.140490 2.191626 6 1 0 0.025996 1.142926 1.777824 7 1 0 1.777155 -1.139964 2.192809 8 1 0 0.024146 -1.140053 1.778469 9 6 0 2.385340 0.676631 -0.668192 10 1 0 3.040121 1.271693 -1.317987 11 6 0 2.384579 -0.679221 -0.667506 12 1 0 3.038719 -1.275681 -1.316665 13 1 0 1.266134 -2.432826 0.027767 14 1 0 1.268816 2.432154 0.025342 15 6 0 -0.147625 -0.743085 -1.019250 16 1 0 0.057224 -1.302331 -1.944049 17 6 0 -0.147136 0.742602 -1.019624 18 1 0 0.057904 1.301295 -1.944705 19 6 0 -1.353800 1.140304 -0.231424 20 6 0 -1.354718 -1.139677 -0.231129 21 8 0 -2.009127 0.000631 0.271084 22 8 0 -1.819588 2.217800 0.106323 23 8 0 -1.821404 -2.216739 0.106766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502946 0.000000 3 C 2.512240 2.661230 0.000000 4 C 1.522689 2.512149 1.502979 0.000000 5 H 1.122629 2.158586 3.275341 2.175488 0.000000 6 H 1.124789 2.145828 3.268213 2.177488 1.801318 7 H 2.175474 3.275489 2.158602 1.122627 2.280456 8 H 2.177472 3.267887 2.145845 1.124789 2.907161 9 C 2.511911 1.449888 2.389660 2.893873 2.959933 10 H 3.454584 2.210742 3.415634 3.976616 3.731578 11 C 2.893821 2.389644 1.449906 2.511956 3.442753 12 H 3.976540 3.415629 2.210745 3.454632 4.442131 13 H 3.503034 3.764220 1.105624 2.205247 4.208806 14 H 2.205273 1.105613 3.764187 3.502970 2.573250 15 C 3.118980 2.778906 1.940842 2.731998 4.191659 16 H 4.086220 3.562517 2.400498 3.568122 5.102566 17 C 2.732074 1.941186 2.778535 3.118410 3.765764 18 H 3.567970 2.400546 3.562468 4.085796 4.483051 19 C 2.939557 2.714251 3.664720 3.479742 3.960617 20 C 3.480952 3.665589 2.713751 2.939598 4.570555 21 O 3.346524 3.603356 3.602499 3.345736 4.397581 22 O 3.469468 3.277024 4.747053 4.334131 4.296502 23 O 4.335747 4.748061 3.276743 3.470064 5.346171 6 7 8 9 10 6 H 0.000000 7 H 2.906950 0.000000 8 H 2.282980 1.801311 0.000000 9 C 3.430296 3.443142 3.855091 0.000000 10 H 4.322682 4.442619 4.949815 1.097757 0.000000 11 C 3.855227 2.960177 3.430278 1.355852 2.158455 12 H 4.949951 3.731805 4.322719 2.158458 2.547374 13 H 4.169729 2.572943 2.505743 3.377233 4.322215 14 H 2.505574 4.209080 4.169331 2.193052 2.507733 15 C 3.377988 3.765582 2.830957 2.924850 3.782895 16 H 4.453380 4.483092 3.726200 3.311227 3.989389 17 C 2.831245 4.191262 3.376840 2.557595 3.244621 18 H 3.726033 5.102410 4.452341 2.727023 3.047503 19 C 2.437401 4.569399 3.337429 3.793011 4.528181 20 C 3.339543 3.960317 2.437160 4.180675 5.129384 21 O 2.777918 4.396580 2.776250 4.544288 5.443863 22 O 2.712094 5.344583 4.179785 4.544942 5.151752 23 O 4.182425 4.296585 2.712913 5.164189 6.150895 11 12 13 14 15 11 C 0.000000 12 H 1.097757 0.000000 13 H 2.193047 2.507697 0.000000 14 H 3.377221 4.322219 4.864981 0.000000 15 C 2.557315 3.244210 2.439299 3.630374 0.000000 16 H 2.726611 3.046905 2.574401 4.392361 1.099988 17 C 2.924918 3.783037 3.630110 2.439561 1.485687 18 H 3.311661 3.990050 4.392508 2.574147 2.253486 19 C 4.180469 5.129225 4.438298 2.934778 2.371219 20 C 3.792729 4.527602 2.933961 4.439222 1.495157 21 O 4.543985 5.443406 4.087572 4.088716 2.383960 22 O 5.163968 6.150809 5.581771 3.096892 3.581790 23 O 4.544640 5.150975 3.096098 5.582858 2.498221 16 17 18 19 20 16 H 0.000000 17 C 2.253458 0.000000 18 H 2.603626 1.099979 0.000000 19 C 3.300081 1.495147 2.225793 0.000000 20 C 2.225788 2.371277 3.300029 2.279981 0.000000 21 O 3.297625 2.384001 3.297584 1.407417 1.407399 22 O 4.485284 2.498212 2.927742 1.221487 3.406264 23 O 2.927666 3.581847 4.485187 3.406283 1.221487 21 22 23 21 O 0.000000 22 O 2.231347 0.000000 23 O 2.231361 4.434540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2357750 0.8959655 0.6819303 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1334860431 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.787859503008E-01 A.U. after 13 cycles Convg = 0.3344D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.28D-01 Max=3.44D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.77D-03 Max=5.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.18D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.90D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.86D-07 Max=7.97D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.94D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.95D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.39 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 -0.000384575 0.000030481 -0.002366500 2 6 -0.040922933 -0.011947957 -0.025481302 3 6 -0.040904585 0.011963215 -0.025508201 4 6 -0.000380796 -0.000039617 -0.002367162 5 1 0.000935956 0.000412724 -0.001580319 6 1 0.000329157 -0.000131361 0.001002958 7 1 0.000936794 -0.000415623 -0.001580180 8 1 0.000329647 0.000130765 0.001003549 9 6 0.003591338 -0.003763499 -0.003573088 10 1 0.002046228 0.000703270 0.002641501 11 6 0.003600075 0.003756003 -0.003578508 12 1 0.002045322 -0.000702561 0.002641532 13 1 -0.000527728 0.000570525 -0.000546543 14 1 -0.000530727 -0.000570701 -0.000546729 15 6 0.034310162 -0.012587912 0.032636426 16 1 -0.001629039 0.001842576 -0.000220948 17 6 0.034313764 0.012580264 0.032602309 18 1 -0.001633736 -0.001843559 -0.000222961 19 6 0.003263297 0.000179814 0.001983241 20 6 0.003259719 -0.000175939 0.001983538 21 8 0.001407881 0.000003254 -0.006535204 22 8 -0.001729343 -0.001304762 -0.001193029 23 8 -0.001725878 0.001310599 -0.001194381 ------------------------------------------------------------------- Cartesian Forces: Max 0.040922933 RMS 0.012012751 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 1.59296 # 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 1.030508 0.761868 1.444347 2 6 0 1.318757 1.325473 0.077572 3 6 0 1.317143 -1.326122 0.078757 4 6 0 1.029345 -0.760831 1.444971 5 1 0 1.783730 1.142468 2.183822 6 1 0 0.027602 1.142394 1.782616 7 1 0 1.781749 -1.141957 2.185005 8 1 0 0.025753 -1.139523 1.783263 9 6 0 2.386617 0.675258 -0.669490 10 1 0 3.049783 1.275147 -1.305509 11 6 0 2.385859 -0.677851 -0.668807 12 1 0 3.048377 -1.279131 -1.304187 13 1 0 1.263330 -2.430108 0.025010 14 1 0 1.265998 2.429435 0.022584 15 6 0 -0.134033 -0.747852 -1.006176 16 1 0 0.050438 -1.293974 -1.944883 17 6 0 -0.133542 0.747365 -1.006564 18 1 0 0.051097 1.292933 -1.945549 19 6 0 -1.352398 1.140372 -0.230503 20 6 0 -1.353317 -1.139744 -0.230208 21 8 0 -2.008732 0.000632 0.269065 22 8 0 -1.820117 2.217397 0.105930 23 8 0 -1.821932 -2.216334 0.106373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506258 0.000000 3 C 2.511314 2.651596 0.000000 4 C 1.522700 2.511216 1.506294 0.000000 5 H 1.122062 2.164713 3.277643 2.176591 0.000000 6 H 1.124743 2.146573 3.264908 2.177099 1.801375 7 H 2.176576 3.277781 2.164730 1.122060 2.284426 8 H 2.177082 3.264575 2.146590 1.124743 2.908336 9 C 2.512935 1.456436 2.389387 2.894043 2.953498 10 H 3.450020 2.216280 3.418308 3.973980 3.714287 11 C 2.893992 2.389371 1.456455 2.512981 3.437094 12 H 3.973904 3.418304 2.216283 3.450071 4.430539 13 H 3.501061 3.756357 1.106602 2.203978 4.206493 14 H 2.204007 1.106589 3.756325 3.500998 2.568127 15 C 3.104911 2.753867 1.901943 2.713252 4.174591 16 H 4.083369 3.544074 2.387612 3.568419 5.097721 17 C 2.713335 1.902296 2.753499 3.104350 3.743073 18 H 3.568288 2.387685 3.544029 4.082958 4.480666 19 C 2.937112 2.695225 3.647695 3.477713 3.957810 20 C 3.478920 3.648562 2.694727 2.937155 4.569146 21 O 3.346303 3.586649 3.585796 3.345518 4.399187 22 O 3.469292 3.263259 4.732828 4.333856 4.296605 23 O 4.335467 4.733831 3.262979 3.469887 5.347723 6 7 8 9 10 6 H 0.000000 7 H 2.908128 0.000000 8 H 2.281918 1.801368 0.000000 9 C 3.434530 3.437481 3.857864 0.000000 10 H 4.322930 4.431026 4.951354 1.097349 0.000000 11 C 3.857997 2.953740 3.434515 1.353109 2.158792 12 H 4.951486 3.714515 4.322973 2.158796 2.554278 13 H 4.168809 2.567814 2.507720 3.374522 4.323263 14 H 2.507551 4.206769 4.168413 2.193603 2.505614 15 C 3.372909 3.742883 2.821331 2.914151 3.784020 16 H 4.453163 4.480683 3.731426 3.310927 4.000656 17 C 2.821620 4.174205 3.371774 2.543624 3.240599 18 H 3.731277 5.097580 4.452138 2.732125 3.066282 19 C 2.440707 4.567995 3.339532 3.793320 4.533541 20 C 3.341639 3.957512 2.440471 4.180229 5.135685 21 O 2.782285 4.398191 2.780625 4.544788 5.449059 22 O 2.716794 5.346143 4.182056 4.547096 5.157123 23 O 4.184688 4.296687 2.717613 5.164800 6.157715 11 12 13 14 15 11 C 0.000000 12 H 1.097349 0.000000 13 H 2.193595 2.505575 0.000000 14 H 3.374513 4.323269 4.859544 0.000000 15 C 2.543339 3.240184 2.417840 3.621269 0.000000 16 H 2.731697 3.065672 2.577283 4.383183 1.101567 17 C 2.914225 3.784161 3.621013 2.418102 1.495217 18 H 3.311371 4.001318 4.383338 2.577047 2.254218 19 C 4.180025 5.135524 4.433469 2.929460 2.377282 20 C 3.793041 4.532965 2.928655 4.434384 1.497452 21 O 4.544488 5.448601 4.083436 4.084568 2.387669 22 O 5.164583 6.157626 5.577947 3.094513 3.587807 23 O 4.546795 5.156349 3.093729 5.579024 2.498642 16 17 18 19 20 16 H 0.000000 17 C 2.254187 0.000000 18 H 2.586907 1.101558 0.000000 19 C 3.291366 1.497442 2.221363 0.000000 20 C 2.221358 2.377344 3.291306 2.280117 0.000000 21 O 3.289035 2.387713 3.288989 1.406894 1.406876 22 O 4.475996 2.498633 2.926541 1.221446 3.406066 23 O 2.926461 3.587869 4.475889 3.406087 1.221447 21 22 23 21 O 0.000000 22 O 2.230748 0.000000 23 O 2.230763 4.433732 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2392094 0.8987333 0.6830039 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4809824640 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.868937901164E-01 A.U. after 12 cycles Convg = 0.8997D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.25D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.06D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=3.68D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.31D-06 Max=6.63D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.08D-06 Max=8.50D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.46D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.08D-08 Max=1.35D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.66 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 -0.000707008 0.000001390 -0.003319995 2 6 -0.043133296 -0.013139753 -0.027822840 3 6 -0.043111827 0.013154784 -0.027851148 4 6 -0.000703258 -0.000011517 -0.003320969 5 1 0.001057807 0.000447268 -0.001857411 6 1 0.000388820 -0.000104536 0.001093456 7 1 0.001058660 -0.000450698 -0.001857277 8 1 0.000389207 0.000103910 0.001094081 9 6 0.003024657 -0.003110738 -0.003184793 10 1 0.002107968 0.000754060 0.002884277 11 6 0.003033160 0.003104602 -0.003189881 12 1 0.002107058 -0.000753126 0.002884308 13 1 -0.000697158 0.000670210 -0.000658945 14 1 -0.000700229 -0.000670270 -0.000658891 15 6 0.036499509 -0.012307999 0.035288732 16 1 -0.001364645 0.001935871 0.000084823 17 6 0.036503666 0.012300083 0.035253334 18 1 -0.001369310 -0.001937116 0.000082792 19 6 0.004079831 0.000175536 0.002830329 20 6 0.004075856 -0.000171721 0.002830912 21 8 0.001344534 0.000003495 -0.007513320 22 8 -0.001943714 -0.001499488 -0.001544977 23 8 -0.001940289 0.001505754 -0.001546595 ------------------------------------------------------------------- Cartesian Forces: Max 0.043133296 RMS 0.012813370 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 1.85847 # 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 1.030195 0.761861 1.442968 2 6 0 1.302793 1.320528 0.067138 3 6 0 1.301188 -1.321171 0.068313 4 6 0 1.029034 -0.760828 1.443591 5 1 0 1.788566 1.144466 2.175286 6 1 0 0.029373 1.142022 1.787493 7 1 0 1.786590 -1.143970 2.176469 8 1 0 0.027525 -1.139155 1.788144 9 6 0 2.387609 0.674193 -0.670567 10 1 0 3.059083 1.278601 -1.292731 11 6 0 2.386854 -0.676788 -0.669885 12 1 0 3.057672 -1.282581 -1.291408 13 1 0 1.259969 -2.427115 0.021929 14 1 0 1.262624 2.426443 0.019504 15 6 0 -0.120488 -0.752241 -0.992941 16 1 0 0.045188 -1.285685 -1.944279 17 6 0 -0.119995 0.751752 -0.993342 18 1 0 0.045827 1.284638 -1.944954 19 6 0 -1.350775 1.140435 -0.229324 20 6 0 -1.351697 -1.139806 -0.229029 21 8 0 -2.008377 0.000633 0.266897 22 8 0 -1.820670 2.216965 0.105461 23 8 0 -1.822484 -2.215900 0.105904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509744 0.000000 3 C 2.510406 2.641700 0.000000 4 C 1.522690 2.510301 1.509782 0.000000 5 H 1.121518 2.170544 3.279671 2.177708 0.000000 6 H 1.124662 2.147810 3.261965 2.176794 1.801430 7 H 2.177693 3.279800 2.170562 1.121516 2.288437 8 H 2.176776 3.261626 2.147828 1.124663 2.909651 9 C 2.513422 1.462458 2.389086 2.893904 2.945995 10 H 3.444917 2.221611 3.420738 3.970873 3.695855 11 C 2.893853 2.389071 1.462476 2.513468 3.430730 12 H 3.970796 3.420734 2.221614 3.444971 4.418048 13 H 3.498816 3.748161 1.107683 2.202491 4.203873 14 H 2.202523 1.107669 3.748131 3.498755 2.562709 15 C 3.090344 2.728712 1.863090 2.694098 4.156879 16 H 4.078740 3.524161 2.372619 3.566664 5.090757 17 C 2.694187 1.863451 2.728348 3.089791 3.719816 18 H 3.566552 2.372713 3.524120 4.078341 4.475842 19 C 2.934092 2.676145 3.630565 3.475189 3.954444 20 C 3.476394 3.631429 2.675650 2.934137 4.567261 21 O 3.345972 3.570137 3.569289 3.345190 4.400804 22 O 3.468960 3.249783 4.718664 4.333434 4.296628 23 O 4.335041 4.719660 3.249505 3.469553 5.349214 6 7 8 9 10 6 H 0.000000 7 H 2.909445 0.000000 8 H 2.281177 1.801424 0.000000 9 C 3.438343 3.431116 3.860503 0.000000 10 H 4.322682 4.418534 4.952542 1.096939 0.000000 11 C 3.860634 2.946237 3.438331 1.350981 2.159484 12 H 4.952669 3.696084 4.322731 2.159488 2.561182 13 H 4.167772 2.562388 2.509437 3.371829 4.324058 14 H 2.509269 4.204151 4.167378 2.193666 2.503351 15 C 3.367715 3.719618 2.811768 2.903306 3.784688 16 H 4.451981 4.475838 3.735339 3.309138 4.010441 17 C 2.812057 4.156504 3.366593 2.529482 3.236316 18 H 3.735208 5.090631 4.450969 2.735077 3.083041 19 C 2.443842 4.566115 3.341619 3.793098 4.538367 20 C 3.343718 3.954147 2.443612 4.179468 5.141510 21 O 2.787006 4.399813 2.785355 4.545021 5.453879 22 O 2.721652 5.347642 4.184589 4.548843 5.162118 23 O 4.187214 4.296707 2.722470 5.165310 6.164204 11 12 13 14 15 11 C 0.000000 12 H 1.096938 0.000000 13 H 2.193655 2.503308 0.000000 14 H 3.371823 4.324066 4.853560 0.000000 15 C 2.529193 3.235899 2.396002 3.611381 0.000000 16 H 2.734635 3.082419 2.577699 4.372468 1.103202 17 C 2.903385 3.784828 3.611132 2.396264 1.503993 18 H 3.309592 4.011103 4.372629 2.577481 2.254521 19 C 4.179266 5.141346 4.427926 2.923284 2.383053 20 C 3.792822 4.537793 2.922489 4.428834 1.499881 21 O 4.544724 5.453422 4.078732 4.079853 2.391263 22 O 5.165097 6.164113 5.573580 3.091597 3.593507 23 O 4.548543 5.161346 3.090822 5.574649 2.499310 16 17 18 19 20 16 H 0.000000 17 C 2.254488 0.000000 18 H 2.570323 1.103191 0.000000 19 C 3.282657 1.499872 2.216907 0.000000 20 C 2.216901 2.383118 3.282590 2.280241 0.000000 21 O 3.280403 2.391311 3.280352 1.406351 1.406333 22 O 4.466701 2.499302 2.925278 1.221392 3.405837 23 O 2.925193 3.593573 4.466584 3.405858 1.221393 21 22 23 21 O 0.000000 22 O 2.230117 0.000000 23 O 2.230133 4.432865 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2428552 0.9016176 0.6841087 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8549705223 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.954588367107E-01 A.U. after 12 cycles Convg = 0.8206D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=3.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.75D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.77D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.52D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.94D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.04 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 -0.001018141 -0.000027032 -0.004277798 2 6 -0.044634251 -0.014062547 -0.029634085 3 6 -0.044607948 0.014076274 -0.029661806 4 6 -0.001014278 0.000015877 -0.004278836 5 1 0.001162209 0.000470265 -0.002113632 6 1 0.000446581 -0.000070325 0.001160428 7 1 0.001163074 -0.000474151 -0.002113452 8 1 0.000446871 0.000069624 0.001161076 9 6 0.002426134 -0.002550556 -0.002756448 10 1 0.002123068 0.000791761 0.003088345 11 6 0.002434630 0.002545849 -0.002761223 12 1 0.002122190 -0.000790584 0.003088367 13 1 -0.000855371 0.000754694 -0.000765086 14 1 -0.000858520 -0.000754700 -0.000764827 15 6 0.038017903 -0.011914753 0.037397956 16 1 -0.001084617 0.001996337 0.000379866 17 6 0.038024296 0.011907526 0.037363193 18 1 -0.001089113 -0.001997786 0.000377910 19 6 0.004884623 0.000162981 0.003666106 20 6 0.004880182 -0.000159187 0.003666936 21 8 0.001269615 0.000003770 -0.008419713 22 8 -0.002121265 -0.001673907 -0.001900705 23 8 -0.002117871 0.001680569 -0.001902571 ------------------------------------------------------------------- Cartesian Forces: Max 0.044634251 RMS 0.013412166 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 2.12398 # 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 1.029789 0.761845 1.441309 2 6 0 1.287018 1.315492 0.056549 3 6 0 1.285423 -1.316131 0.057714 4 6 0 1.028629 -0.760816 1.441932 5 1 0 1.793628 1.146465 2.166052 6 1 0 0.031312 1.141817 1.792427 7 1 0 1.791655 -1.145986 2.167237 8 1 0 0.029466 -1.138953 1.793080 9 6 0 2.388352 0.673355 -0.671450 10 1 0 3.068023 1.282060 -1.279640 11 6 0 2.387600 -0.675951 -0.670770 12 1 0 3.066609 -1.286035 -1.278317 13 1 0 1.256111 -2.423907 0.018541 14 1 0 1.258753 2.423234 0.016117 15 6 0 -0.107027 -0.756318 -0.979559 16 1 0 0.041273 -1.277466 -1.942458 17 6 0 -0.106532 0.755826 -0.979971 18 1 0 0.041894 1.276413 -1.943142 19 6 0 -1.348938 1.140491 -0.227902 20 6 0 -1.349861 -1.139860 -0.227606 21 8 0 -2.008056 0.000634 0.264582 22 8 0 -1.821245 2.216505 0.104918 23 8 0 -1.823059 -2.215439 0.105360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513359 0.000000 3 C 2.509515 2.631624 0.000000 4 C 1.522661 2.509404 1.513399 0.000000 5 H 1.120997 2.176058 3.281424 2.178829 0.000000 6 H 1.124553 2.149473 3.259376 2.176580 1.801492 7 H 2.178813 3.281545 2.176076 1.120995 2.292452 8 H 2.176562 3.259030 2.149492 1.124553 2.911101 9 C 2.513419 1.468080 2.388763 2.893454 2.937507 10 H 3.439271 2.226768 3.422978 3.967295 3.676311 11 C 2.893404 2.388748 1.468099 2.513467 3.423677 12 H 3.967217 3.422974 2.226771 3.439327 4.404681 13 H 3.496356 3.739720 1.108856 2.200832 4.200986 14 H 2.200866 1.108840 3.739692 3.496296 2.557040 15 C 3.075349 2.703567 1.824347 2.674576 4.138591 16 H 4.072571 3.503047 2.355864 3.563130 5.081933 17 C 2.674670 1.824714 2.703208 3.074803 3.696034 18 H 3.563037 2.355976 3.503009 4.072184 4.468885 19 C 2.930526 2.657029 3.613367 3.472195 3.950541 20 C 3.473398 3.614226 2.656539 2.930571 4.564910 21 O 3.345538 3.553820 3.552980 3.344759 4.402421 22 O 3.468483 3.236582 4.704587 4.332878 4.296576 23 O 4.334480 4.705574 3.236307 3.469074 5.350633 6 7 8 9 10 6 H 0.000000 7 H 2.910899 0.000000 8 H 2.280771 1.801486 0.000000 9 C 3.441771 3.424061 3.862993 0.000000 10 H 4.321907 4.405166 4.953357 1.096526 0.000000 11 C 3.863122 2.937749 3.441762 1.349306 2.160441 12 H 4.953480 3.676542 4.321962 2.160446 2.568096 13 H 4.166676 2.556713 2.510927 3.369137 4.324638 14 H 2.510761 4.201266 4.166284 2.193358 2.500944 15 C 3.362434 3.695830 2.802243 2.892371 3.784967 16 H 4.449989 4.468861 3.738124 3.306046 4.018920 17 C 2.802532 4.138227 3.361324 2.515240 3.231799 18 H 3.738009 5.081820 4.448989 2.736192 3.098020 19 C 2.446799 4.563769 3.343685 3.792398 4.542658 20 C 3.345777 3.950245 2.446573 4.178394 5.146860 21 O 2.792065 4.401435 2.790422 4.545009 5.458319 22 O 2.726649 5.349070 4.187376 4.550249 5.166733 23 O 4.189995 4.296652 2.727466 5.165708 6.170365 11 12 13 14 15 11 C 0.000000 12 H 1.096526 0.000000 13 H 2.193346 2.500898 0.000000 14 H 3.369133 4.324648 4.847142 0.000000 15 C 2.514950 3.231381 2.373859 3.600871 0.000000 16 H 2.735737 3.097388 2.575981 4.360442 1.104882 17 C 2.892453 3.785106 3.600629 2.374120 1.512144 18 H 3.306508 4.019581 4.360607 2.575780 2.254476 19 C 4.178194 5.146693 4.421758 2.916338 2.388559 20 C 3.792126 4.542088 2.915554 4.422659 1.502389 21 O 4.544715 5.457863 4.073539 4.074649 2.394738 22 O 5.165498 6.170271 5.568753 3.088205 3.598932 23 O 4.549950 5.165966 3.087440 5.569813 2.500170 16 17 18 19 20 16 H 0.000000 17 C 2.254441 0.000000 18 H 2.553879 1.104871 0.000000 19 C 3.273974 1.502381 2.212450 0.000000 20 C 2.212444 2.388629 3.273900 2.280351 0.000000 21 O 3.271745 2.394790 3.271689 1.405791 1.405773 22 O 4.457416 2.500162 2.923972 1.221331 3.405578 23 O 2.923882 3.599003 4.457290 3.405601 1.221332 21 22 23 21 O 0.000000 22 O 2.229456 0.000000 23 O 2.229474 4.431945 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2466901 0.9046057 0.6852388 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2530043474 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104345628167 A.U. after 12 cycles Convg = 0.8059D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=2.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=3.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.78D-04 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=6.78D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.38D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.56 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 -0.001300248 -0.000053940 -0.005198789 2 6 -0.045348023 -0.014655757 -0.030828522 3 6 -0.045314553 0.014666769 -0.030853088 4 6 -0.001296085 0.000041743 -0.005199545 5 1 0.001248962 0.000482430 -0.002343522 6 1 0.000501761 -0.000031536 0.001205407 7 1 0.001249829 -0.000486686 -0.002343216 8 1 0.000501960 0.000030722 0.001206058 9 6 0.001831813 -0.002080563 -0.002312157 10 1 0.002101390 0.000818741 0.003257484 11 6 0.001840598 0.002077279 -0.002316601 12 1 0.002100588 -0.000817305 0.003257484 13 1 -0.000994927 0.000819011 -0.000860825 14 1 -0.000998178 -0.000819050 -0.000860415 15 6 0.038772918 -0.011414439 0.038873996 16 1 -0.000814111 0.002030818 0.000646016 17 6 0.038783781 0.011409152 0.038842314 18 1 -0.000818326 -0.002032390 0.000644249 19 6 0.005642965 0.000146772 0.004465900 20 6 0.005637921 -0.000142893 0.004466822 21 8 0.001193711 0.000004088 -0.009247767 22 8 -0.002263568 -0.001824979 -0.002249605 23 8 -0.002260177 0.001832014 -0.002251679 ------------------------------------------------------------------- Cartesian Forces: Max 0.045348023 RMS 0.013776512 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 2.38950 # 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 1.029300 0.761820 1.439374 2 6 0 1.271429 1.310405 0.045852 3 6 0 1.269847 -1.311042 0.047011 4 6 0 1.028142 -0.760796 1.439997 5 1 0 1.798922 1.148457 2.156112 6 1 0 0.033434 1.141781 1.797416 7 1 0 1.796952 -1.147996 2.157298 8 1 0 0.031588 -1.138920 1.798072 9 6 0 2.388879 0.672685 -0.672162 10 1 0 3.076652 1.285548 -1.266158 11 6 0 2.388130 -0.675283 -0.671483 12 1 0 3.075235 -1.289516 -1.264835 13 1 0 1.251801 -2.420533 0.014850 14 1 0 1.254429 2.419860 0.012428 15 6 0 -0.093691 -0.760129 -0.966035 16 1 0 0.038480 -1.269276 -1.939617 17 6 0 -0.093192 0.759636 -0.966457 18 1 0 0.039084 1.268216 -1.940308 19 6 0 -1.346885 1.140540 -0.226239 20 6 0 -1.347810 -1.139908 -0.225943 21 8 0 -2.007760 0.000635 0.262106 22 8 0 -1.821843 2.216019 0.104296 23 8 0 -1.823655 -2.214951 0.104737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517062 0.000000 3 C 2.508644 2.621448 0.000000 4 C 1.522616 2.508526 1.517104 0.000000 5 H 1.120499 2.181208 3.282889 2.179947 0.000000 6 H 1.124417 2.151521 3.257142 2.176463 1.801570 7 H 2.179932 3.283004 2.181224 1.120497 2.296455 8 H 2.176443 3.256789 2.151541 1.124418 2.912689 9 C 2.512963 1.473406 2.388434 2.892696 2.928061 10 H 3.433052 2.231775 3.425089 3.963230 3.655587 11 C 2.892646 2.388420 1.473425 2.513012 3.415917 12 H 3.963152 3.425085 2.231776 3.433111 4.390395 13 H 3.493730 3.731119 1.110105 2.199045 4.197861 14 H 2.199081 1.110088 3.731094 3.493670 2.551141 15 C 3.059973 2.678541 1.785778 2.654713 4.119768 16 H 4.065053 3.480949 2.337669 3.558057 5.071447 17 C 2.654810 1.786143 2.678189 3.059432 3.671745 18 H 3.557979 2.337795 3.480917 4.064675 4.460047 19 C 2.926424 2.637889 3.596138 3.468743 3.946107 20 C 3.469943 3.596989 2.637408 2.926471 4.562097 21 O 3.345011 3.537703 3.536873 3.344235 4.404041 22 O 3.467874 3.223644 4.690627 4.332198 4.296460 23 O 4.333794 4.691604 3.223374 3.468463 5.351982 6 7 8 9 10 6 H 0.000000 7 H 2.912489 0.000000 8 H 2.280702 1.801565 0.000000 9 C 3.444850 3.416300 3.865332 0.000000 10 H 4.320571 4.390879 4.953783 1.096113 0.000000 11 C 3.865460 2.928303 3.444845 1.347969 2.161610 12 H 4.953901 3.655821 4.320632 2.161615 2.575065 13 H 4.165579 2.550809 2.512237 3.366442 4.325055 14 H 2.512071 4.198143 4.165187 2.192774 2.498388 15 C 3.357095 3.671537 2.792752 2.881402 3.784963 16 H 4.447318 4.460005 3.739967 3.301822 4.026308 17 C 2.793039 4.119412 3.355996 2.500969 3.227121 18 H 3.739866 5.071347 4.446329 2.735761 3.111526 19 C 2.449584 4.560961 3.345738 3.791263 4.546443 20 C 3.347824 3.945812 2.449362 4.177015 5.151772 21 O 2.797474 4.403060 2.795839 4.544771 5.462402 22 O 2.731794 5.350429 4.190429 4.551367 5.170993 23 O 4.193040 4.296533 2.732609 5.165991 6.176233 11 12 13 14 15 11 C 0.000000 12 H 1.096112 0.000000 13 H 2.192760 2.498340 0.000000 14 H 3.366441 4.325067 4.840395 0.000000 15 C 2.500680 3.226705 2.351474 3.589868 0.000000 16 H 2.735296 3.110887 2.572447 4.347267 1.106599 17 C 2.881486 3.785100 3.589631 2.351731 1.519766 18 H 3.302290 4.026968 4.347436 2.572260 2.254112 19 C 4.176817 5.151602 4.415036 2.908687 2.393812 20 C 3.790994 4.545878 2.907914 4.415928 1.504919 21 O 4.544481 5.461947 4.067915 4.069013 2.398072 22 O 5.165785 6.176136 5.563533 3.084387 3.604105 23 O 4.551070 5.170230 3.083630 5.564584 2.501166 16 17 18 19 20 16 H 0.000000 17 C 2.254076 0.000000 18 H 2.537492 1.106587 0.000000 19 C 3.265289 1.504912 2.207996 0.000000 20 C 2.207989 2.393888 3.265209 2.280449 0.000000 21 O 3.263028 2.398128 3.262967 1.405211 1.405192 22 O 4.448107 2.501159 2.922633 1.221266 3.405292 23 O 2.922539 3.604182 4.447972 3.405316 1.221267 21 22 23 21 O 0.000000 22 O 2.228765 0.000000 23 O 2.228784 4.430970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2506984 0.9076875 0.6863885 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6732547695 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113387052019 A.U. after 12 cycles Convg = 0.7327D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.92D-02 Max=2.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=3.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.61D-04 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.84D-05 Max=3.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.57D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-06 Max=8.87D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.29D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=9.71D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.22 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 -0.001536275 -0.000078220 -0.006046030 2 6 -0.045076361 -0.014826652 -0.031257420 3 6 -0.045033145 0.014833264 -0.031275854 4 6 -0.001531570 0.000064966 -0.006046055 5 1 0.001317367 0.000483206 -0.002540124 6 1 0.000553762 0.000009862 0.001228691 7 1 0.001318218 -0.000487725 -0.002539576 8 1 0.000553873 -0.000010822 0.001229311 9 6 0.001263373 -0.001684000 -0.001859230 10 1 0.002048655 0.000835116 0.003391139 11 6 0.001272804 0.001682076 -0.001863284 12 1 0.002047983 -0.000833400 0.003391093 13 1 -0.001109916 0.000857010 -0.000942417 14 1 -0.001113318 -0.000857195 -0.000941935 15 6 0.038571075 -0.010754381 0.039542061 16 1 -0.000568893 0.002040951 0.000870095 17 6 0.038588748 0.010752484 0.039516273 18 1 -0.000572726 -0.002042549 0.000868655 19 6 0.006319600 0.000131734 0.005212092 20 6 0.006313775 -0.000127630 0.005212860 21 8 0.001116289 0.000004479 -0.009984748 22 8 -0.002373367 -0.001947647 -0.002581686 23 8 -0.002369951 0.001955072 -0.002583911 ------------------------------------------------------------------- Cartesian Forces: Max 0.045076361 RMS 0.013841004 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= -0.0026619094 Current lowest Hessian eigenvalue = 0.0002922910 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 2.65502 # 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 1.028738 0.761787 1.437152 2 6 0 1.256037 1.305313 0.035092 3 6 0 1.254472 -1.305947 0.036245 4 6 0 1.027581 -0.760768 1.437775 5 1 0 1.804495 1.150440 2.145392 6 1 0 0.035771 1.141919 1.802487 7 1 0 1.802529 -1.149998 2.146582 8 1 0 0.033926 -1.139063 1.803145 9 6 0 2.389219 0.672143 -0.672719 10 1 0 3.085064 1.289102 -1.252125 11 6 0 2.388473 -0.674741 -0.672041 12 1 0 3.083644 -1.293063 -1.250802 13 1 0 1.247053 -2.417044 0.010838 14 1 0 1.249667 2.416369 0.008417 15 6 0 -0.080533 -0.763702 -0.952363 16 1 0 0.036605 -1.261031 -1.935910 17 6 0 -0.080025 0.763209 -0.952793 18 1 0 0.037194 1.259965 -1.936606 19 6 0 -1.344606 1.140586 -0.224319 20 6 0 -1.345533 -1.139953 -0.224023 21 8 0 -2.007484 0.000636 0.259437 22 8 0 -1.822469 2.215502 0.103587 23 8 0 -1.824280 -2.214432 0.104028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520808 0.000000 3 C 2.507792 2.611261 0.000000 4 C 1.522555 2.507668 1.520851 0.000000 5 H 1.120025 2.185900 3.284032 2.181063 0.000000 6 H 1.124257 2.153934 3.255287 2.176446 1.801677 7 H 2.181047 3.284143 2.185912 1.120023 2.300440 8 H 2.176426 3.254925 2.153955 1.124257 2.914425 9 C 2.512071 1.478513 2.388121 2.891621 2.917605 10 H 3.426186 2.236633 3.427134 3.958632 3.633484 11 C 2.891572 2.388108 1.478530 2.512121 3.407382 12 H 3.958554 3.427131 2.236633 3.426248 4.375050 13 H 3.490988 3.722446 1.111412 2.197173 4.194521 14 H 2.197211 1.111395 3.722423 3.490929 2.545009 15 C 3.044237 2.653734 1.747459 2.634518 4.100410 16 H 4.056312 3.458031 2.318321 3.551626 5.059413 17 C 2.634615 1.747814 2.653391 3.043701 3.646933 18 H 3.551561 2.318454 3.458007 4.055944 4.449501 19 C 2.921769 2.618735 3.578914 3.464820 3.941125 20 C 3.466018 3.579753 2.618266 2.921819 4.558806 21 O 3.344399 3.521800 3.520984 3.343626 4.405685 22 O 3.467140 3.210971 4.676826 4.331400 4.296300 23 O 4.332991 4.677789 3.210709 3.467728 5.353274 6 7 8 9 10 6 H 0.000000 7 H 2.914227 0.000000 8 H 2.280982 1.801673 0.000000 9 C 3.447615 3.407765 3.867528 0.000000 10 H 4.318623 4.375536 4.953797 1.095697 0.000000 11 C 3.867655 2.917848 3.447614 1.346884 2.162964 12 H 4.953912 3.633723 4.318691 2.162971 2.582166 13 H 4.164544 2.544673 2.513420 3.363758 4.325376 14 H 2.513256 4.194804 4.164153 2.191997 2.495672 15 C 3.351734 3.646726 2.783311 2.870457 3.784820 16 H 4.444073 4.449444 3.741045 3.296605 4.032846 17 C 2.783595 4.100061 3.350644 2.486745 3.222414 18 H 3.740957 5.059324 4.443094 2.734039 3.123920 19 C 2.452221 4.557676 3.347799 3.789716 4.549771 20 C 3.349878 3.940833 2.452003 4.175331 5.156306 21 O 2.803287 4.404710 2.801660 4.544318 5.466169 22 O 2.737133 5.351732 4.193781 4.552243 5.174944 23 O 4.196385 4.296370 2.737946 5.166161 6.181874 11 12 13 14 15 11 C 0.000000 12 H 1.095695 0.000000 13 H 2.191982 2.495622 0.000000 14 H 3.363757 4.325389 4.833414 0.000000 15 C 2.486461 3.222003 2.328901 3.578461 0.000000 16 H 2.733566 3.123275 2.567368 4.333036 1.108342 17 C 2.870541 3.784953 3.578230 2.329151 1.526911 18 H 3.297079 4.033502 4.333208 2.567192 2.253403 19 C 4.175135 5.156134 4.407803 2.900352 2.398800 20 C 3.789452 4.549212 2.899591 4.408687 1.507405 21 O 4.544032 5.465717 4.061895 4.062980 2.401211 22 O 5.165959 6.181775 5.557972 3.080166 3.609020 23 O 4.551948 5.174186 3.079420 5.559012 2.502246 16 17 18 19 20 16 H 0.000000 17 C 2.253368 0.000000 18 H 2.520997 1.108330 0.000000 19 C 3.256540 1.507399 2.203531 0.000000 20 C 2.203525 2.398883 3.256453 2.280539 0.000000 21 O 3.254175 2.401273 3.254109 1.404604 1.404584 22 O 4.438692 2.502239 2.921264 1.221196 3.404978 23 O 2.921166 3.609105 4.438549 3.405003 1.221197 21 22 23 21 O 0.000000 22 O 2.228037 0.000000 23 O 2.228058 4.429934 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2548755 0.9108570 0.6875514 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1148079114 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122366995910 A.U. after 12 cycles Convg = 0.5655D-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=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.13D-04 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.80D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=2.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.45D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.86D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.27D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.02 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 -0.001705541 -0.000097741 -0.006780589 2 6 -0.043542542 -0.014456945 -0.030727025 3 6 -0.043487444 0.014457409 -0.030736369 4 6 -0.001699994 0.000083411 -0.006779354 5 1 0.001365533 0.000470408 -0.002693226 6 1 0.000601793 0.000052483 0.001228912 7 1 0.001366342 -0.000475054 -0.002692287 8 1 0.000601821 -0.000053618 0.001229463 9 6 0.000739015 -0.001342585 -0.001395662 10 1 0.001967439 0.000838583 0.003484112 11 6 0.000749505 0.001341927 -0.001399215 12 1 0.001966975 -0.000836562 0.003483997 13 1 -0.001194067 0.000860715 -0.001005752 14 1 -0.001197679 -0.000861174 -0.001005299 15 6 0.037152306 -0.009849780 0.039165664 16 1 -0.000359784 0.002023425 0.001040057 17 6 0.037178591 0.009852667 0.039148547 18 1 -0.000363148 -0.002024926 0.001039099 19 6 0.006873214 0.000123007 0.005888001 20 6 0.006866385 -0.000118476 0.005888298 21 8 0.001025665 0.000004962 -0.010607820 22 8 -0.002453938 -0.002033435 -0.002885621 23 8 -0.002450446 0.002041296 -0.002887932 ------------------------------------------------------------------- Cartesian Forces: Max 0.043542542 RMS 0.013519032 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 2.92054 # 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 1.028109 0.761747 1.434607 2 6 0 1.240869 1.300268 0.024305 3 6 0 1.239326 -1.300904 0.025456 4 6 0 1.026955 -0.760733 1.435231 5 1 0 1.810447 1.152411 2.133738 6 1 0 0.038387 1.142247 1.807700 7 1 0 1.808484 -1.151989 2.134933 8 1 0 0.036541 -1.139396 1.808360 9 6 0 2.389392 0.671697 -0.673126 10 1 0 3.093401 1.292780 -1.237272 11 6 0 2.388651 -0.674295 -0.672449 12 1 0 3.091980 -1.296732 -1.235949 13 1 0 1.241846 -2.413492 0.006451 14 1 0 1.244444 2.412814 0.004032 15 6 0 -0.067629 -0.767033 -0.938526 16 1 0 0.035456 -1.252610 -1.931453 17 6 0 -0.067111 0.766542 -0.938960 18 1 0 0.036032 1.251539 -1.932152 19 6 0 -1.342070 1.140633 -0.222099 20 6 0 -1.343000 -1.139998 -0.221803 21 8 0 -2.007227 0.000638 0.256519 22 8 0 -1.823137 2.214949 0.102775 23 8 0 -1.824948 -2.213877 0.103215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524541 0.000000 3 C 2.506960 2.601174 0.000000 4 C 1.522481 2.506831 1.524582 0.000000 5 H 1.119578 2.189975 3.284781 2.182176 0.000000 6 H 1.124067 2.156718 3.253865 2.176542 1.801832 7 H 2.182161 3.284890 2.189979 1.119577 2.304401 8 H 2.176521 3.253494 2.156739 1.124068 2.916332 9 C 2.510725 1.483447 2.387849 2.890201 2.905985 10 H 3.418533 2.241318 3.429180 3.953402 3.609624 11 C 2.890152 2.387838 1.483462 2.510778 3.397921 12 H 3.953324 3.429178 2.241314 3.418600 4.358374 13 H 3.488188 3.713803 1.112752 2.195268 4.190981 14 H 2.195306 1.112736 3.713784 3.488128 2.538626 15 C 3.028130 2.629249 1.709507 2.613977 4.080471 16 H 4.046400 3.434414 2.298071 3.543948 5.045840 17 C 2.614068 1.709841 2.628919 3.027596 3.621546 18 H 3.543894 2.298202 3.434402 4.046040 4.437324 19 C 2.916501 2.599572 3.561741 3.460378 3.935540 20 C 3.461573 3.562562 2.599122 2.916554 4.554991 21 O 3.343717 3.506150 3.505354 3.342948 4.407399 22 O 3.466292 3.198583 4.663249 4.330491 4.296130 23 O 4.332075 4.664191 3.198334 3.466877 5.354532 6 7 8 9 10 6 H 0.000000 7 H 2.916135 0.000000 8 H 2.281644 1.801829 0.000000 9 C 3.450092 3.398305 3.869591 0.000000 10 H 4.315973 4.358861 4.953357 1.095278 0.000000 11 C 3.869716 2.906232 3.450095 1.345992 2.164505 12 H 4.953468 3.609870 4.316049 2.164512 2.589512 13 H 4.163663 2.538288 2.514549 3.361112 4.325685 14 H 2.514385 4.191265 4.163271 2.191104 2.492780 15 C 3.346393 3.621345 2.773966 2.859604 3.784732 16 H 4.440339 4.437257 3.741526 3.290495 4.038803 17 C 2.774243 4.080127 3.345312 2.472665 3.217880 18 H 3.741450 5.045762 4.439370 2.731239 3.135612 19 C 2.454740 4.553867 3.349905 3.787761 4.552706 20 C 3.351978 3.935251 2.454526 4.173329 5.160546 21 O 2.809621 4.406431 2.808002 4.543656 5.469684 22 O 2.742760 5.353000 4.197506 4.552916 5.178655 23 O 4.200102 4.296197 2.743569 5.166227 6.187383 11 12 13 14 15 11 C 0.000000 12 H 1.095277 0.000000 13 H 2.191089 2.492730 0.000000 14 H 3.361113 4.325699 4.826307 0.000000 15 C 2.472389 3.217479 2.306195 3.566705 0.000000 16 H 2.730762 3.134966 2.560955 4.317764 1.110097 17 C 2.859686 3.784859 3.566481 2.306430 1.533576 18 H 3.290973 4.039455 4.317942 2.560787 2.252259 19 C 4.173135 5.160372 4.400075 2.891304 2.403468 20 C 3.787503 4.552154 2.890557 4.400948 1.509756 21 O 4.543375 5.469235 4.055494 4.056563 2.404057 22 O 5.166030 6.187282 5.552105 3.075541 3.613632 23 O 4.552623 5.177904 3.074806 5.553132 2.503348 16 17 18 19 20 16 H 0.000000 17 C 2.252230 0.000000 18 H 2.504149 1.110086 0.000000 19 C 3.247627 1.509753 2.199033 0.000000 20 C 2.199028 2.403560 3.247533 2.280630 0.000000 21 O 3.245058 2.404128 3.244987 1.403957 1.403937 22 O 4.429043 2.503342 2.919863 1.221116 3.404637 23 O 2.919762 3.613727 4.428891 3.404664 1.221118 21 22 23 21 O 0.000000 22 O 2.227263 0.000000 23 O 2.227286 4.428827 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2592309 0.9141130 0.6887205 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5778307182 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.131010744979 A.U. after 12 cycles Convg = 0.5274D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.82D-03 Max=3.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.83D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.66D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.74D-05 Max=2.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.29D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.59D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.09D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.95D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001779504 -0.000108508 -0.007355208 2 6 -0.040433878 -0.013414849 -0.029023688 3 6 -0.040366263 0.013407767 -0.029021738 4 6 -0.001772776 0.000093082 -0.007352134 5 1 0.001389564 0.000439905 -0.002787398 6 1 0.000644604 0.000095130 0.001202616 7 1 0.001390305 -0.000444518 -0.002785896 8 1 0.000644548 -0.000096469 0.001203051 9 6 0.000280373 -0.001040442 -0.000913751 10 1 0.001857787 0.000823971 0.003525658 11 6 0.000292373 0.001040925 -0.000916627 12 1 0.001857632 -0.000821616 0.003525448 13 1 -0.001239048 0.000820382 -0.001045494 14 1 -0.001242925 -0.000821232 -0.001045184 15 6 0.034231122 -0.008606325 0.037470694 16 1 -0.000195994 0.001970130 0.001142899 17 6 0.034266292 0.008614876 0.037464235 18 1 -0.000198811 -0.001971383 0.001142563 19 6 0.007249673 0.000126251 0.006472239 20 6 0.007241675 -0.000121045 0.006471657 21 8 0.000897256 0.000005579 -0.011078782 22 8 -0.002508810 -0.002068492 -0.003146418 23 8 -0.002505195 0.002076881 -0.003148741 ------------------------------------------------------------------- Cartesian Forces: Max 0.040433878 RMS 0.012715435 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 3.18606 # 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 1.027424 0.761702 1.431666 2 6 0 1.225992 1.295355 0.013533 3 6 0 1.224477 -1.295995 0.014688 4 6 0 1.026272 -0.760695 1.432292 5 1 0 1.816950 1.154355 2.120874 6 1 0 0.041393 1.142801 1.813155 7 1 0 1.814990 -1.153954 2.122078 8 1 0 0.039547 -1.139956 1.813816 9 6 0 2.389416 0.671327 -0.673371 10 1 0 3.101880 1.296656 -1.221161 11 6 0 2.388680 -0.673925 -0.672696 12 1 0 3.100459 -1.300596 -1.219839 13 1 0 1.236113 -2.409952 0.001586 14 1 0 1.238692 2.409269 -0.000833 15 6 0 -0.055110 -0.770085 -0.924492 16 1 0 0.034845 -1.243840 -1.926322 17 6 0 -0.054576 0.769599 -0.924927 18 1 0 0.035409 1.242764 -1.927022 19 6 0 -1.339224 1.140688 -0.219490 20 6 0 -1.340157 -1.140050 -0.219195 21 8 0 -2.006997 0.000640 0.253251 22 8 0 -1.823874 2.214351 0.101828 23 8 0 -1.825684 -2.213277 0.102268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528174 0.000000 3 C 2.506148 2.591351 0.000000 4 C 1.522398 2.506014 1.528212 0.000000 5 H 1.119167 2.193171 3.285006 2.183285 0.000000 6 H 1.123844 2.159904 3.252983 2.176773 1.802062 7 H 2.183270 3.285117 2.193165 1.119166 2.308311 8 H 2.176751 3.252601 2.159924 1.123845 2.918443 9 C 2.508859 1.488222 2.387649 2.888367 2.892895 10 H 3.409844 2.245758 3.431298 3.947360 3.583363 11 C 2.888318 2.387638 1.488233 2.508915 3.387258 12 H 3.947282 3.431297 2.245748 3.409918 4.339879 13 H 3.485408 3.705340 1.114094 2.193400 4.187247 14 H 2.193436 1.114079 3.705324 3.485346 2.531962 15 C 3.011600 2.605217 1.672119 2.593050 4.059845 16 H 4.035282 3.410188 2.277162 3.535059 5.030610 17 C 2.593129 1.672418 2.604906 3.011065 3.595491 18 H 3.535011 2.277281 3.410194 4.034928 4.423479 19 C 2.910493 2.580417 3.544690 3.455316 3.929240 20 C 3.456507 3.545487 2.579994 2.910551 4.550554 21 O 3.342991 3.490841 3.490072 3.342229 4.409269 22 O 3.465337 3.186539 4.650008 4.329477 4.296014 23 O 4.331053 4.650924 3.186308 3.465921 5.355791 6 7 8 9 10 6 H 0.000000 7 H 2.918247 0.000000 8 H 2.282758 1.802060 0.000000 9 C 3.452290 3.387647 3.871528 0.000000 10 H 4.312461 4.340371 4.952378 1.094858 0.000000 11 C 3.871653 2.893148 3.452297 1.345252 2.166254 12 H 4.952487 3.583622 4.312546 2.166262 2.597253 13 H 4.163074 2.531623 2.515718 3.358564 4.326099 14 H 2.515555 4.187532 4.162679 2.190186 2.489694 15 C 3.341131 3.595305 2.764796 2.848936 3.784972 16 H 4.436190 4.423408 3.741584 3.283559 4.044512 17 C 2.765064 4.059504 3.340056 2.458869 3.213839 18 H 3.741517 5.030544 4.435228 2.727550 3.147124 19 C 2.457184 4.549438 3.352116 3.785374 4.555334 20 C 3.354182 3.928957 2.456973 4.170980 5.164607 21 O 2.816689 4.408309 2.815079 4.542785 5.473041 22 O 2.748833 5.354272 4.201740 4.553424 5.182231 23 O 4.204327 4.296080 2.749636 5.166200 6.192897 11 12 13 14 15 11 C 0.000000 12 H 1.094857 0.000000 13 H 2.190172 2.489645 0.000000 14 H 3.358564 4.326113 4.819222 0.000000 15 C 2.458608 3.213453 2.283427 3.554626 0.000000 16 H 2.727072 3.146479 2.553368 4.301391 1.111844 17 C 2.849014 3.785093 3.554412 2.283640 1.539685 18 H 3.284039 4.045160 4.301575 2.553200 2.250516 19 C 4.170789 5.164431 4.391842 2.881451 2.407702 20 C 3.785123 4.554792 2.880722 4.392700 1.511841 21 O 4.542509 5.472597 4.048710 4.049760 2.406442 22 O 5.166008 6.192795 5.545967 3.070480 3.617834 23 O 4.553134 5.181489 3.069759 5.546977 2.504390 16 17 18 19 20 16 H 0.000000 17 C 2.250495 0.000000 18 H 2.486605 1.111835 0.000000 19 C 3.238412 1.511842 2.194470 0.000000 20 C 2.194467 2.407807 3.238311 2.280738 0.000000 21 O 3.235489 2.406522 3.235412 1.403252 1.403230 22 O 4.418973 2.504386 2.918416 1.221018 3.404269 23 O 2.918313 3.617941 4.418812 3.404298 1.221020 21 22 23 21 O 0.000000 22 O 2.226428 0.000000 23 O 2.226454 4.427628 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637926 0.9174592 0.6898851 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0636033780 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138984591879 A.U. after 12 cycles Convg = 0.4335D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.63D-03 Max=3.60D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.54D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.31D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.57D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.10D-06 Max=5.20D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-07 Max=7.29D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-07 Max=6.73D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-08 Max=7.86D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=8.36D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001716116 -0.000103660 -0.007705877 2 6 -0.035456308 -0.011575812 -0.025951816 3 6 -0.035378469 0.011560754 -0.025938169 4 6 -0.001707881 0.000087111 -0.007700427 5 1 0.001382250 0.000385222 -0.002799069 6 1 0.000680060 0.000136295 0.001143517 7 1 0.001382903 -0.000389604 -0.002796845 8 1 0.000679925 -0.000137864 0.001143796 9 6 -0.000081392 -0.000764259 -0.000401368 10 1 0.001717126 0.000782074 0.003497310 11 6 -0.000067454 0.000765724 -0.000403312 12 1 0.001717415 -0.000779364 0.003496992 13 1 -0.001232670 0.000725303 -0.001054021 14 1 -0.001236837 -0.000726612 -0.001053970 15 6 0.029554747 -0.006946608 0.034175385 16 1 -0.000087568 0.001867629 0.001163785 17 6 0.029596287 0.006960564 0.034179788 18 1 -0.000089804 -0.001868472 0.001164151 19 6 0.007372328 0.000147710 0.006931021 20 6 0.007363122 -0.000141546 0.006929135 21 8 0.000688622 0.000006326 -0.011334523 22 8 -0.002542030 -0.002030163 -0.003341612 23 8 -0.002538255 0.002039251 -0.003343872 ------------------------------------------------------------------- Cartesian Forces: Max 0.035456308 RMS 0.011343920 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 3.45156 # 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 1.026706 0.761658 1.428190 2 6 0 1.211547 1.290714 0.002836 3 6 0 1.210068 -1.291363 0.003999 4 6 0 1.025559 -0.760658 1.428818 5 1 0 1.824311 1.156224 2.106338 6 1 0 0.044995 1.143655 1.819012 7 1 0 1.822354 -1.155845 2.107555 8 1 0 0.043148 -1.140819 1.819674 9 6 0 2.389308 0.671021 -0.673409 10 1 0 3.110846 1.300827 -1.203063 11 6 0 2.388579 -0.673617 -0.672735 12 1 0 3.109427 -1.304753 -1.201743 13 1 0 1.229731 -2.406553 -0.003947 14 1 0 1.232287 2.405862 -0.006366 15 6 0 -0.043205 -0.772763 -0.910219 16 1 0 0.034542 -1.234475 -1.920563 17 6 0 -0.042652 0.772284 -0.910649 18 1 0 0.035096 1.233396 -1.921260 19 6 0 -1.335971 1.140766 -0.216321 20 6 0 -1.336908 -1.140125 -0.216027 21 8 0 -2.006829 0.000642 0.249455 22 8 0 -1.824731 2.213695 0.100690 23 8 0 -1.826540 -2.212617 0.101129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531568 0.000000 3 C 2.505361 2.582077 0.000000 4 C 1.522316 2.505223 1.531601 0.000000 5 H 1.118812 2.195060 3.284479 2.184370 0.000000 6 H 1.123575 2.163553 3.252841 2.177191 1.802409 7 H 2.184355 3.284597 2.195041 1.118811 2.312070 8 H 2.177169 3.252447 2.163571 1.123576 2.920808 9 C 2.506315 1.492799 2.387559 2.885979 2.877783 10 H 3.399682 2.249807 3.433570 3.940170 3.553620 11 C 2.885930 2.387551 1.492804 2.506377 3.374902 12 H 3.940092 3.433571 2.249791 3.399765 4.318719 13 H 3.482785 3.697318 1.115392 2.191683 4.183325 14 H 2.191717 1.115379 3.697306 3.482720 2.524996 15 C 2.994547 2.581861 1.635675 2.571672 4.038343 16 H 4.022820 3.385467 2.255890 3.524908 5.013446 17 C 2.571733 1.635922 2.581574 2.994009 3.568637 18 H 3.524861 2.255985 3.385497 4.022473 4.407810 19 C 2.903512 2.561320 3.527904 3.449452 3.922036 20 C 3.450638 3.528669 2.560932 2.903578 4.545316 21 O 3.342289 3.476068 3.475335 3.341534 4.411464 22 O 3.464299 3.174973 4.637326 4.328378 4.296089 23 O 4.329944 4.638206 3.174765 3.464883 5.357113 6 7 8 9 10 6 H 0.000000 7 H 2.920609 0.000000 8 H 2.284475 1.802408 0.000000 9 C 3.454178 3.375298 3.873331 0.000000 10 H 4.307793 4.319218 4.950692 1.094444 0.000000 11 C 3.873456 2.878049 3.454189 1.344638 2.168260 12 H 4.950798 3.553898 4.307889 2.168269 2.605581 13 H 4.163022 2.524662 2.517073 3.356226 4.326793 14 H 2.516910 4.183611 4.162622 2.189365 2.486397 15 C 3.336036 3.568476 2.755946 2.838610 3.785970 16 H 4.431707 4.407742 3.741420 3.275855 4.050458 17 C 2.756202 4.038005 3.334965 2.445602 3.210828 18 H 3.741361 5.013394 4.430751 2.723180 3.159208 19 C 2.459605 4.544209 3.354531 3.782498 4.557791 20 C 3.356589 3.921762 2.459397 4.168229 5.168656 21 O 2.824884 4.410515 2.823283 4.541708 5.476394 22 O 2.755630 5.355608 4.206738 4.553812 5.185848 23 O 4.209314 4.296154 2.756426 5.166105 6.198628 11 12 13 14 15 11 C 0.000000 12 H 1.094443 0.000000 13 H 2.189354 2.486350 0.000000 14 H 3.356225 4.326805 4.812416 0.000000 15 C 2.445363 3.210466 2.260744 3.542243 0.000000 16 H 2.722706 3.158570 2.544732 4.283783 1.113561 17 C 2.838682 3.786083 3.542043 2.260924 1.545047 18 H 3.276339 4.051101 4.283978 2.544556 2.247890 19 C 4.168041 5.168480 4.383081 2.870627 2.411292 20 C 3.782256 4.557262 2.869922 4.383919 1.513448 21 O 4.541439 5.475958 4.041549 4.042574 2.408074 22 O 5.165921 6.198526 5.539619 3.064923 3.621423 23 O 4.553527 5.185119 3.064220 5.540607 2.505252 16 17 18 19 20 16 H 0.000000 17 C 2.247880 0.000000 18 H 2.467871 1.113555 0.000000 19 C 3.228701 1.513454 2.189799 0.000000 20 C 2.189799 2.411412 3.228594 2.280891 0.000000 21 O 3.225165 2.408166 3.225081 1.402455 1.402433 22 O 4.408201 2.505250 2.916886 1.220885 3.403879 23 O 2.916783 3.621544 4.408032 3.403911 1.220887 21 22 23 21 O 0.000000 22 O 2.225510 0.000000 23 O 2.225538 4.426313 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2686138 0.9209010 0.6910242 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5741431626 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145910120968 A.U. after 12 cycles Convg = 0.4381D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.46D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=6.68D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.26D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.88D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 44 RMS=9.11D-07 Max=6.62D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-07 Max=6.23D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=7.68D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001450568 -0.000072249 -0.007737372 2 6 -0.028427175 -0.008863038 -0.021401023 3 6 -0.028345813 0.008841298 -0.021378218 4 6 -0.001440603 0.000054575 -0.007729243 5 1 0.001330532 0.000297101 -0.002691451 6 1 0.000704339 0.000173224 0.001040987 7 1 0.001331106 -0.000301026 -0.002688412 8 1 0.000704141 -0.000175049 0.001041089 9 6 -0.000296770 -0.000502253 0.000157916 10 1 0.001538953 0.000697175 0.003368153 11 6 -0.000280651 0.000504522 0.000157227 12 1 0.001539838 -0.000694117 0.003367731 13 1 -0.001156523 0.000566231 -0.001019853 14 1 -0.001160932 -0.000567959 -0.001020151 15 6 0.023005534 -0.004854347 0.029038966 16 1 -0.000047207 0.001695501 0.001086856 17 6 0.023046968 0.004871569 0.029051510 18 1 -0.000048902 -0.001695792 0.001087864 19 6 0.007124605 0.000193646 0.007203879 20 6 0.007114496 -0.000186269 0.007200326 21 8 0.000328394 0.000007199 -0.011267173 22 8 -0.002558838 -0.001880417 -0.003433733 23 8 -0.002554925 0.001890474 -0.003435876 ------------------------------------------------------------------- Cartesian Forces: Max 0.029051510 RMS 0.009357776 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 3.71701 # 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 1.026035 0.761628 1.423910 2 6 0 1.197868 1.286632 -0.007680 3 6 0 1.196435 -1.287295 -0.006502 4 6 0 1.024894 -0.760638 1.424543 5 1 0 1.833086 1.157856 2.089366 6 1 0 0.049600 1.144965 1.825520 7 1 0 1.831132 -1.157500 2.090606 8 1 0 0.047752 -1.142142 1.826182 9 6 0 2.389103 0.670775 -0.673114 10 1 0 3.120920 1.305395 -1.181697 11 6 0 2.388383 -0.673370 -0.672439 12 1 0 3.119509 -1.309300 -1.180380 13 1 0 1.222521 -2.403563 -0.010492 14 1 0 1.225047 2.402860 -0.012914 15 6 0 -0.032380 -0.774868 -0.895683 16 1 0 0.034151 -1.224166 -1.914213 17 6 0 -0.031806 0.774399 -0.896104 18 1 0 0.034695 1.223087 -1.914903 19 6 0 -1.332159 1.140897 -0.212252 20 6 0 -1.333103 -1.140252 -0.211960 21 8 0 -2.006829 0.000645 0.244804 22 8 0 -1.825819 2.212970 0.099250 23 8 0 -1.827626 -2.211888 0.099688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534472 0.000000 3 C 2.504635 2.573928 0.000000 4 C 1.522267 2.504496 1.534498 0.000000 5 H 1.118552 2.194922 3.282795 2.185356 0.000000 6 H 1.123238 2.167766 3.253832 2.177913 1.802942 7 H 2.185342 3.282927 2.194891 1.118552 2.315357 8 H 2.177890 3.253424 2.167781 1.123239 2.923469 9 C 2.502741 1.497038 2.387648 2.882737 2.859667 10 H 3.387242 2.253175 3.436098 3.931197 3.518542 11 C 2.882688 2.387643 1.497036 2.502809 3.359956 12 H 3.931119 3.436101 2.253150 3.387339 4.293364 13 H 3.480596 3.690279 1.116580 2.190339 4.179222 14 H 2.190368 1.116570 3.690271 3.480527 2.517802 15 C 2.976839 2.559657 1.601003 2.549800 4.015706 16 H 4.008775 3.360539 2.234782 3.513364 4.993880 17 C 2.549835 1.601181 2.559404 2.976300 3.540888 18 H 3.513313 2.234840 3.360603 4.008436 4.390060 19 C 2.895160 2.542465 3.511728 3.442475 3.913631 20 C 3.443653 3.512451 2.542124 2.895237 4.538958 21 O 3.341803 3.462311 3.461625 3.341060 4.414350 22 O 3.463263 3.164210 4.625696 4.327276 4.296675 23 O 4.328827 4.626531 3.164031 3.463847 5.358619 6 7 8 9 10 6 H 0.000000 7 H 2.923264 0.000000 8 H 2.287108 1.802942 0.000000 9 C 3.455618 3.360367 3.874929 0.000000 10 H 4.301406 4.293877 4.947943 1.094055 0.000000 11 C 3.875054 2.859952 3.455635 1.344145 2.170591 12 H 4.948049 3.518850 4.301517 2.170601 2.614696 13 H 4.163981 2.517477 2.518856 3.354330 4.328049 14 H 2.518693 4.179510 4.163573 2.188837 2.482904 15 C 3.331280 3.540763 2.747701 2.828957 3.788483 16 H 4.427033 4.390007 3.741319 3.267557 4.057512 17 C 2.747942 4.015372 3.330211 2.433364 3.209860 18 H 3.741268 4.993845 4.426082 2.718515 3.173192 19 C 2.462070 4.537862 3.357326 3.779047 4.560351 20 C 3.359376 3.913373 2.461866 4.165008 5.172997 21 O 2.834966 4.413415 2.833377 4.540470 5.480063 22 O 2.763665 5.357132 4.212997 4.554172 5.189870 23 O 4.215559 4.296742 2.764449 5.166020 6.204945 11 12 13 14 15 11 C 0.000000 12 H 1.094055 0.000000 13 H 2.188830 2.482864 0.000000 14 H 3.354327 4.328058 4.806424 0.000000 15 C 2.433153 3.209529 2.238523 3.529640 0.000000 16 H 2.718049 3.172569 2.535223 4.264797 1.115213 17 C 2.829024 3.788588 3.529460 2.238658 1.549267 18 H 3.268044 4.058151 4.265009 2.535027 2.243911 19 C 4.164826 5.172822 4.373819 2.858600 2.413848 20 C 3.778819 4.559842 2.857928 4.374630 1.514219 21 O 4.540212 5.479639 4.034116 4.035106 2.408439 22 O 5.165846 6.204846 5.533245 3.058828 3.624016 23 O 4.553894 5.189160 3.058149 5.534202 2.505733 16 17 18 19 20 16 H 0.000000 17 C 2.243916 0.000000 18 H 2.447254 1.115210 0.000000 19 C 3.218229 1.514231 2.184964 0.000000 20 C 2.184969 2.413983 3.218114 2.281149 0.000000 21 O 3.213583 2.408544 3.213490 1.401518 1.401495 22 O 4.396297 2.505734 2.915166 1.220686 3.403487 23 O 2.915065 3.624152 4.396120 3.403521 1.220689 21 22 23 21 O 0.000000 22 O 2.224485 0.000000 23 O 2.224517 4.424858 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2737777 0.9244251 0.6920830 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1096341555 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.151406768949 A.U. after 12 cycles Convg = 0.3921D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.38D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.29D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.01D-04 Max=5.49D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.55D-06 Max=4.35D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.82D-07 Max=6.28D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.03D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.41D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.95D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880521 0.000000940 -0.007294772 2 6 -0.019484051 -0.005345313 -0.015493995 3 6 -0.019410907 0.005320590 -0.015468235 4 6 -0.000868942 -0.000019633 -0.007284224 5 1 0.001210419 0.000164491 -0.002406091 6 1 0.000710069 0.000199573 0.000877161 7 1 0.001210988 -0.000167713 -0.002402356 8 1 0.000709849 -0.000201671 0.000877105 9 6 -0.000280235 -0.000243949 0.000781921 10 1 0.001308702 0.000542360 0.003085077 11 6 -0.000262147 0.000246839 0.000782892 12 1 0.001310326 -0.000539036 0.003084614 13 1 -0.000983012 0.000342563 -0.000925165 14 1 -0.000987455 -0.000344494 -0.000925812 15 6 0.014829265 -0.002469704 0.021975849 16 1 -0.000090235 0.001423034 0.000899387 17 6 0.014860115 0.002485634 0.021990219 18 1 -0.000091561 -0.001422740 0.000900741 19 6 0.006316891 0.000267572 0.007170181 20 6 0.006306873 -0.000258866 0.007164887 21 8 -0.000305161 0.000008095 -0.010680400 22 8 -0.002566570 -0.001554329 -0.003353473 23 8 -0.002562700 0.001565755 -0.003355510 ------------------------------------------------------------------- Cartesian Forces: Max 0.021990219 RMS 0.006819080 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.98228 # 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 1.025718 0.761663 1.418319 2 6 0 1.185844 1.283791 -0.017755 3 6 0 1.184463 -1.284473 -0.016558 4 6 0 1.024586 -0.760689 1.418962 5 1 0 1.844317 1.158728 2.068874 6 1 0 0.056083 1.147059 1.832993 7 1 0 1.842368 -1.158400 2.070151 8 1 0 0.054234 -1.144257 1.833655 9 6 0 2.388946 0.670608 -0.672112 10 1 0 3.133339 1.310298 -1.154788 11 6 0 2.388242 -0.673200 -0.671436 12 1 0 3.131946 -1.314172 -1.153474 13 1 0 1.214399 -2.401620 -0.018659 14 1 0 1.216883 2.400898 -0.021089 15 6 0 -0.023694 -0.776018 -0.881070 16 1 0 0.032676 -1.212562 -1.907402 17 6 0 -0.023102 0.775559 -0.881482 18 1 0 0.033208 1.211487 -1.908081 19 6 0 -1.327620 1.141151 -0.206576 20 6 0 -1.328571 -1.140499 -0.206289 21 8 0 -2.007379 0.000650 0.238664 22 8 0 -1.827417 2.212213 0.097297 23 8 0 -1.829221 -2.211123 0.097734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536414 0.000000 3 C 2.504145 2.568265 0.000000 4 C 1.522352 2.504009 1.536434 0.000000 5 H 1.118475 2.191631 3.279278 2.185979 0.000000 6 H 1.122798 2.172631 3.256751 2.179202 1.803761 7 H 2.185965 3.279432 2.191594 1.118475 2.317129 8 H 2.179178 3.256329 2.172640 1.122800 2.926340 9 C 2.497316 1.500544 2.388069 2.877964 2.836880 10 H 3.371046 2.255279 3.438972 3.919186 3.475133 11 C 2.877912 2.388069 1.500534 2.497394 3.340825 12 H 3.919108 3.438980 2.255249 3.371162 4.261074 13 H 3.479492 3.685522 1.117550 2.189849 4.175005 14 H 2.189871 1.117543 3.685517 3.479419 2.510897 15 C 2.958533 2.539903 1.570208 2.527701 3.991851 16 H 3.993008 3.336516 2.215193 3.500397 4.971501 17 C 2.527706 1.570309 2.539693 2.957998 3.512644 18 H 3.500337 2.215204 3.336625 3.992684 4.370248 19 C 2.884873 2.524580 3.497188 3.433984 3.903737 20 C 3.435148 3.497858 2.524296 2.884969 4.531007 21 O 3.342215 3.450924 3.450295 3.341490 4.418866 22 O 3.462596 3.155146 4.616406 4.326531 4.298671 23 O 4.328057 4.617183 3.155002 3.463181 5.360613 6 7 8 9 10 6 H 0.000000 7 H 2.926123 0.000000 8 H 2.291317 1.803761 0.000000 9 C 3.456126 3.341261 3.876014 0.000000 10 H 4.292201 4.261609 4.943332 1.093756 0.000000 11 C 3.876141 2.837199 3.456149 1.343808 2.173262 12 H 4.943438 3.475490 4.292333 2.173271 2.624471 13 H 4.166945 2.510591 2.521509 3.353378 4.330296 14 H 2.521347 4.175299 4.166528 2.188942 2.479412 15 C 3.327270 3.512564 2.740693 2.820855 3.794008 16 H 4.422546 4.370223 3.741742 3.259490 4.067599 17 C 2.740922 3.991530 3.326205 2.423391 3.213061 18 H 3.741699 4.971494 4.421602 2.714714 3.191868 19 C 2.464652 4.529928 3.360826 3.775050 4.563757 20 C 3.362865 3.903505 2.464453 4.161374 5.178291 21 O 2.848511 4.417951 2.846938 4.539387 5.484877 22 O 2.773944 5.359152 4.221545 4.554806 5.195216 23 O 4.224084 4.298746 2.774712 5.166234 6.212586 11 12 13 14 15 11 C 0.000000 12 H 1.093756 0.000000 13 H 2.188940 2.479382 0.000000 14 H 3.353373 4.330301 4.802520 0.000000 15 C 2.423211 3.212768 2.217928 3.517300 0.000000 16 H 2.714261 3.191270 2.525406 4.244717 1.116739 17 C 2.820922 3.794112 3.517149 2.218009 1.551578 18 H 3.259988 4.068238 4.244958 2.525178 2.237894 19 C 4.161202 5.178123 4.364447 2.845324 2.414685 20 C 3.774841 4.563281 2.844701 4.365218 1.513565 21 O 4.539145 5.484475 4.027030 4.027969 2.406663 22 O 5.166076 6.212496 5.527526 3.052439 3.624934 23 O 4.554539 5.194538 3.051796 5.528437 2.505496 16 17 18 19 20 16 H 0.000000 17 C 2.237912 0.000000 18 H 2.424049 1.116741 0.000000 19 C 3.206740 1.513580 2.179890 0.000000 20 C 2.179903 2.414832 3.206615 2.281650 0.000000 21 O 3.199892 2.406775 3.199787 1.400376 1.400352 22 O 4.382676 2.505501 2.912888 1.220372 3.403188 23 O 2.912792 3.625080 4.382488 3.403226 1.220375 21 22 23 21 O 0.000000 22 O 2.223371 0.000000 23 O 2.223408 4.423336 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793508 0.9278870 0.6928829 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6534113769 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.155202443794 A.U. after 12 cycles Convg = 0.4144D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=3.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.75D-04 Max=4.45D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.41D-07 Max=5.72D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.95D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=6.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135120 0.000125050 -0.006120476 2 6 -0.009660738 -0.001522535 -0.008972784 3 6 -0.009609748 0.001500754 -0.008952679 4 6 0.000147448 -0.000144278 -0.006109012 5 1 0.000980612 -0.000012894 -0.001859773 6 1 0.000681298 0.000198584 0.000625198 7 1 0.000981378 0.000010586 -0.001855937 8 1 0.000681168 -0.000200956 0.000625096 9 6 0.000120533 0.000011926 0.001460611 10 1 0.000994306 0.000277253 0.002558998 11 6 0.000139252 -0.000008513 0.001463635 12 1 0.000996680 -0.000273932 0.002558663 13 1 -0.000678371 0.000085283 -0.000744632 14 1 -0.000682360 -0.000087004 -0.000745429 15 6 0.006231867 -0.000313446 0.013428211 16 1 -0.000222603 0.001009835 0.000608877 17 6 0.006241717 0.000321892 0.013435824 18 1 -0.000223906 -0.001009241 0.000609962 19 6 0.004645478 0.000358007 0.006565751 20 6 0.004637763 -0.000348242 0.006559445 21 8 -0.001399491 0.000008670 -0.009208276 22 8 -0.002570335 -0.000957153 -0.002964609 23 8 -0.002567069 0.000970355 -0.002966664 ------------------------------------------------------------------- Cartesian Forces: Max 0.013435824 RMS 0.004079923 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.24682 # 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 1.027035 0.761898 1.410837 2 6 0 1.177818 1.283694 -0.026751 3 6 0 1.176493 -1.284403 -0.025531 4 6 0 1.025922 -0.760952 1.411496 5 1 0 1.859350 1.157416 2.045103 6 1 0 0.066105 1.150353 1.841078 7 1 0 1.857414 -1.157118 2.046435 8 1 0 0.064257 -1.147593 1.841738 9 6 0 2.389592 0.670572 -0.669331 10 1 0 3.150154 1.314372 -1.120080 11 6 0 2.388913 -0.673159 -0.668649 12 1 0 3.148802 -1.318197 -1.118763 13 1 0 1.206526 -2.402103 -0.029058 14 1 0 1.208952 2.401357 -0.031499 15 6 0 -0.019368 -0.775779 -0.867737 16 1 0 0.027368 -1.200558 -1.900805 17 6 0 -0.018774 0.775325 -0.868145 18 1 0 0.027875 1.199490 -1.901475 19 6 0 -1.322839 1.141664 -0.198204 20 6 0 -1.323797 -1.140998 -0.197925 21 8 0 -2.009928 0.000660 0.230175 22 8 0 -1.830270 2.211740 0.094559 23 8 0 -1.832072 -2.210634 0.094993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536772 0.000000 3 C 2.504563 2.568097 0.000000 4 C 1.522850 2.504436 1.536788 0.000000 5 H 1.118694 2.184723 3.273576 2.185451 0.000000 6 H 1.122227 2.177722 3.262703 2.181485 1.804828 7 H 2.185437 3.273762 2.184696 1.118694 2.314536 8 H 2.181460 3.262273 2.177723 1.122229 2.928614 9 C 2.488373 1.502406 2.389145 2.870313 2.808260 10 H 3.349388 2.255309 3.441947 3.902333 3.421870 11 C 2.870254 2.389154 1.502392 2.488464 3.316005 12 H 3.902251 3.441962 2.255282 3.349530 4.219170 13 H 3.480864 3.685910 1.118110 2.191162 4.171151 14 H 2.191177 1.118107 3.685907 3.480795 2.506529 15 C 2.941310 2.526250 1.548578 2.507539 3.968811 16 H 3.977127 3.317698 2.200948 3.487363 4.948373 17 C 2.507520 1.548617 2.526092 2.940798 3.487171 18 H 3.487294 2.200920 3.317862 3.976833 4.351040 19 C 2.873176 2.510548 3.487446 3.424581 3.893456 20 C 3.425717 3.488052 2.510326 2.873299 4.521759 21 O 3.346131 3.445855 3.445294 3.345438 4.427569 22 O 3.463932 3.150330 4.612815 4.327707 4.304593 23 O 4.329189 4.613522 3.150221 3.464518 5.364074 6 7 8 9 10 6 H 0.000000 7 H 2.928376 0.000000 8 H 2.297947 1.804827 0.000000 9 C 3.454118 3.316482 3.875354 0.000000 10 H 4.278635 4.219746 4.935219 1.093667 0.000000 11 C 3.875483 2.808628 3.454150 1.343731 2.175673 12 H 4.935324 3.422296 4.278795 2.175682 2.632570 13 H 4.173478 2.506255 2.525560 3.354240 4.333613 14 H 2.525402 4.171458 4.173055 2.190058 2.476855 15 C 3.324901 3.487138 2.736146 2.816803 3.805032 16 H 4.419273 4.351053 3.743100 3.255419 4.084874 17 C 2.736373 3.968526 3.323849 2.418827 3.224306 18 H 3.743071 4.948415 4.418344 2.715812 3.220621 19 C 2.467369 4.520709 3.365426 3.771741 4.570268 20 C 3.367439 3.893265 2.467177 4.158517 5.186082 21 O 2.868225 4.426690 2.866682 4.540228 5.493221 22 O 2.788029 5.362652 4.234027 4.556968 5.204348 23 O 4.236522 4.304686 2.788770 5.167977 6.222913 11 12 13 14 15 11 C 0.000000 12 H 1.093667 0.000000 13 H 2.190060 2.476841 0.000000 14 H 3.354238 4.333618 4.803462 0.000000 15 C 2.418674 3.224055 2.202528 3.507457 0.000000 16 H 2.715374 3.220059 2.517452 4.226610 1.117968 17 C 2.816889 3.805152 3.507346 2.202559 1.551104 18 H 3.255944 4.085532 4.226894 2.517188 2.229917 19 C 4.158366 5.185934 4.357131 2.832769 2.413276 20 C 3.771561 4.569844 2.832214 4.357842 1.511148 21 O 4.540014 5.492860 4.023190 4.024054 2.402207 22 O 5.167846 6.222842 5.524940 3.047739 3.623624 23 O 4.556720 5.203725 3.047151 5.525784 2.504308 16 17 18 19 20 16 H 0.000000 17 C 2.229939 0.000000 18 H 2.400047 1.117973 0.000000 19 C 3.194983 1.511162 2.174604 0.000000 20 C 2.174625 2.413415 3.194836 2.282662 0.000000 21 O 3.183485 2.402313 3.183358 1.399104 1.399081 22 O 4.367616 2.504317 2.908867 1.219942 3.403368 23 O 2.908777 3.623760 4.367406 3.403408 1.219945 21 22 23 21 O 0.000000 22 O 2.222509 0.000000 23 O 2.222550 4.422375 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2849604 0.9304325 0.6927922 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0961318087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157379504538 A.U. after 12 cycles Convg = 0.4535D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.97D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.49D-04 Max=4.21D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=3.39D-06 LinEq1: Iter= 8 NonCon= 5 RMS=6.52D-08 Max=5.66D-07 LinEq1: Iter= 9 NonCon= 0 RMS=8.49D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 82.70 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 0.001538757 0.000237391 -0.004008443 2 6 -0.002126792 0.001010030 -0.003916380 3 6 -0.002101520 -0.001024083 -0.003906186 4 6 0.001549934 -0.000255649 -0.003999477 5 1 0.000623260 -0.000153261 -0.001052239 6 1 0.000582867 0.000134057 0.000289919 7 1 0.000624468 0.000151891 -0.001049615 8 1 0.000583086 -0.000136570 0.000290004 9 6 0.001031621 0.000208282 0.001971974 10 1 0.000565546 -0.000079356 0.001719339 11 6 0.001047578 -0.000204339 0.001976962 12 1 0.000568158 0.000082174 0.001719502 13 1 -0.000270537 -0.000085997 -0.000475209 14 1 -0.000273378 0.000084846 -0.000475681 15 6 0.000429907 0.000509417 0.005564183 16 1 -0.000363361 0.000474945 0.000301344 17 6 0.000422146 -0.000510815 0.005561622 18 1 -0.000364871 -0.000474855 0.000301537 19 6 0.001950765 0.000390398 0.004904386 20 6 0.001948388 -0.000380841 0.004899725 21 8 -0.002926856 0.000007956 -0.006452748 22 8 -0.002520223 -0.000144405 -0.002081155 23 8 -0.002518942 0.000158786 -0.002083366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452748 RMS 0.002053477 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 = 0.26191 NET REACTION COORDINATE UP TO THIS POINT = 4.50872 # 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 1.032896 0.762408 1.402836 2 6 0 1.176065 1.286572 -0.034138 3 6 0 1.174793 -1.287310 -0.032897 4 6 0 1.031811 -0.761509 1.403513 5 1 0 1.876808 1.153825 2.024691 6 1 0 0.080072 1.153620 1.846843 7 1 0 1.874908 -1.153559 2.026073 8 1 0 0.078246 -1.150934 1.847509 9 6 0 2.393209 0.670652 -0.663612 10 1 0 3.170477 1.314902 -1.084087 11 6 0 2.392567 -0.673226 -0.662915 12 1 0 3.169196 -1.318667 -1.082747 13 1 0 1.203053 -2.405127 -0.040175 14 1 0 1.205406 2.404351 -0.042622 15 6 0 -0.020211 -0.775034 -0.858533 16 1 0 0.015969 -1.192874 -1.895603 17 6 0 -0.019639 0.774571 -0.858953 18 1 0 0.016432 1.191794 -1.896282 19 6 0 -1.320988 1.142351 -0.188455 20 6 0 -1.321945 -1.141662 -0.188182 21 8 0 -2.017390 0.000674 0.220293 22 8 0 -1.835450 2.212193 0.091549 23 8 0 -1.837253 -2.211058 0.091979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536274 0.000000 3 C 2.506553 2.573884 0.000000 4 C 1.523917 2.506449 1.536290 0.000000 5 H 1.118972 2.178862 3.268890 2.183663 0.000000 6 H 1.121634 2.181047 3.269553 2.184048 1.805516 7 H 2.183652 3.269112 2.178855 1.118971 2.307386 8 H 2.184025 3.269134 2.181041 1.121637 2.928845 9 C 2.475697 1.502343 2.390807 2.859631 2.779766 10 H 3.325550 2.254079 3.443729 3.882464 3.371057 11 C 2.859559 2.390826 1.502330 2.475798 3.290494 12 H 3.882366 3.443751 2.254065 3.325707 4.176081 13 H 3.484898 3.691803 1.118197 2.194320 4.169384 14 H 2.194330 1.118196 3.691801 3.484840 2.507664 15 C 2.930281 2.522087 1.540174 2.494751 3.953753 16 H 3.966985 3.310368 2.195784 3.478819 4.933400 17 C 2.494727 1.540186 2.521981 2.929819 3.472139 18 H 3.478756 2.195748 3.310583 3.966740 4.340100 19 C 2.866589 2.505970 3.486599 3.419752 3.888964 20 C 3.420832 3.487134 2.505798 2.866736 4.516424 21 O 3.359001 3.452018 3.451527 3.358356 4.444141 22 O 3.471133 3.153061 4.617746 4.334206 4.317180 23 O 4.335620 4.618378 3.152987 3.471721 5.371412 6 7 8 9 10 6 H 0.000000 7 H 2.928589 0.000000 8 H 2.304555 1.805515 0.000000 9 C 3.447643 3.291016 3.870782 0.000000 10 H 4.262272 4.176709 4.923057 1.093620 0.000000 11 C 3.870902 2.780170 3.447682 1.343879 2.176048 12 H 4.923148 3.371528 4.262452 2.176056 2.633570 13 H 4.181699 2.507428 2.530127 3.356421 4.335796 14 H 2.529977 4.169707 4.181284 2.191396 2.476500 15 C 3.323977 3.472133 2.733799 2.820035 3.820889 16 H 4.417697 4.340132 3.743865 3.262178 4.110770 17 C 2.734036 3.953526 3.322964 2.422971 3.243375 18 H 3.743860 4.933506 4.416805 2.727660 3.259266 19 C 2.470938 4.515427 3.370781 3.774060 4.583141 20 C 3.372728 3.888822 2.470761 4.160875 5.198000 21 O 2.893837 4.443318 2.892356 4.547916 5.508409 22 O 2.805505 5.370049 4.249265 4.563789 5.219824 23 O 4.251675 4.317310 2.806223 5.174165 6.236417 11 12 13 14 15 11 C 0.000000 12 H 1.093620 0.000000 13 H 2.191399 2.476504 0.000000 14 H 3.356426 4.335804 4.809479 0.000000 15 C 2.422834 3.243166 2.196198 3.503760 0.000000 16 H 2.727228 3.258743 2.514227 4.217621 1.118666 17 C 2.820157 3.821046 3.503691 2.196204 1.549605 18 H 3.262745 4.111468 4.217943 2.513962 2.224112 19 C 4.160759 5.197895 4.356302 2.827822 2.411927 20 C 3.773911 4.582786 2.827342 4.356937 1.509404 21 O 4.547738 5.508107 4.028272 4.029045 2.398815 22 O 5.174069 6.236379 5.528969 3.049874 3.622330 23 O 4.563570 5.219280 3.049359 5.529729 2.503455 16 17 18 19 20 16 H 0.000000 17 C 2.224130 0.000000 18 H 2.384668 1.118672 0.000000 19 C 3.186704 1.509416 2.169749 0.000000 20 C 2.169775 2.412029 3.186514 2.284013 0.000000 21 O 3.167984 2.398895 3.167821 1.398384 1.398365 22 O 4.355572 2.503474 2.902095 1.219687 3.404450 23 O 2.902002 3.622427 4.355311 3.404486 1.219690 21 22 23 21 O 0.000000 22 O 2.222722 0.000000 23 O 2.222763 4.423252 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2892247 0.9298108 0.6907148 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1735486878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158511453583 A.U. after 12 cycles Convg = 0.4013D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.25D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.06D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.89D-08 Max=6.30D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.45D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002314917 0.000180672 -0.001836436 2 6 0.000256277 0.000844155 -0.001796351 3 6 0.000269638 -0.000851989 -0.001791883 4 6 0.002324074 -0.000195475 -0.001831773 5 1 0.000338432 -0.000093941 -0.000413322 6 1 0.000399201 0.000031088 0.000066486 7 1 0.000339711 0.000093305 -0.000412498 8 1 0.000400029 -0.000033278 0.000066806 9 6 0.001709853 0.000195381 0.001667942 10 1 0.000219648 -0.000203833 0.000862513 11 6 0.001720235 -0.000191301 0.001673118 12 1 0.000221303 0.000205986 0.000863376 13 1 -0.000013062 -0.000059454 -0.000237974 14 1 -0.000014763 0.000058785 -0.000237893 15 6 -0.000631992 0.000133300 0.001898494 16 1 -0.000291712 0.000117238 0.000142671 17 6 -0.000639253 -0.000137297 0.001893346 18 1 -0.000292722 -0.000117853 0.000142378 19 6 -0.000321426 0.000219810 0.002411361 20 6 -0.000319883 -0.000212891 0.002411534 21 8 -0.003520343 0.000005520 -0.003551108 22 8 -0.002233131 0.000160009 -0.000994536 23 8 -0.002235033 -0.000147937 -0.000996250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551108 RMS 0.001185902 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 = 0.26020 NET REACTION COORDINATE UP TO THIS POINT = 4.76892 # 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 1.043829 0.762862 1.397319 2 6 0 1.178038 1.288627 -0.039802 3 6 0 1.176816 -1.289393 -0.038550 4 6 0 1.042785 -0.762023 1.398012 5 1 0 1.894701 1.151953 2.011227 6 1 0 0.095999 1.154797 1.850291 7 1 0 1.892870 -1.151712 2.012627 8 1 0 0.094231 -1.152219 1.850979 9 6 0 2.400127 0.670708 -0.657375 10 1 0 3.188863 1.313953 -1.057006 11 6 0 2.399523 -0.673260 -0.656659 12 1 0 3.187663 -1.317651 -1.055619 13 1 0 1.204235 -2.407156 -0.049267 14 1 0 1.206511 2.406352 -0.051700 15 6 0 -0.022682 -0.774749 -0.851884 16 1 0 0.004618 -1.189846 -1.890786 17 6 0 -0.022133 0.774270 -0.852325 18 1 0 0.005050 1.188731 -1.891489 19 6 0 -1.324000 1.142692 -0.181848 20 6 0 -1.324949 -1.141979 -0.181565 21 8 0 -2.029232 0.000690 0.210564 22 8 0 -1.842977 2.212641 0.089358 23 8 0 -1.844793 -2.211471 0.089785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536151 0.000000 3 C 2.508217 2.578021 0.000000 4 C 1.524886 2.508141 1.536161 0.000000 5 H 1.119043 2.176925 3.267585 2.182911 0.000000 6 H 1.121240 2.182011 3.272605 2.185214 1.805889 7 H 2.182904 3.267829 2.176928 1.119041 2.303667 8 H 2.185195 3.272219 2.182000 1.121243 2.928580 9 C 2.463697 1.502239 2.391951 2.849511 2.758349 10 H 3.305841 2.253611 3.444270 3.865545 3.333940 11 C 2.849417 2.391973 1.502228 2.463795 3.271675 12 H 3.865419 3.444294 2.253605 3.305984 4.144423 13 H 3.488174 3.695889 1.118151 2.197076 4.170089 14 H 2.197085 1.118150 3.695887 3.488133 2.510535 15 C 2.925852 2.521652 1.537910 2.489460 3.947903 16 H 3.962911 3.308457 2.194251 3.475199 4.927691 17 C 2.489439 1.537911 2.521589 2.925451 3.466529 18 H 3.475153 2.194225 3.308703 3.962720 4.336279 19 C 2.871351 2.510313 3.491369 3.424262 3.894830 20 C 3.425259 3.491832 2.510182 2.871514 4.520686 21 O 3.381272 3.465263 3.464840 3.380689 4.468226 22 O 3.485151 3.161806 4.625987 4.346128 4.334614 23 O 4.347463 4.626552 3.161775 3.485751 5.384085 6 7 8 9 10 6 H 0.000000 7 H 2.928324 0.000000 8 H 2.307016 1.805888 0.000000 9 C 3.439729 3.272222 3.864202 0.000000 10 H 4.247766 4.145088 4.910716 1.093423 0.000000 11 C 3.864299 2.758750 3.439769 1.343968 2.175397 12 H 4.910774 3.334391 4.247941 2.175405 2.631605 13 H 4.186170 2.510332 2.533360 3.357559 4.336005 14 H 2.533219 4.170414 4.185783 2.191807 2.476630 15 C 3.322496 3.466535 2.731596 2.827929 3.836505 16 H 4.416034 4.336310 3.743026 3.274359 4.135652 17 C 2.731829 3.947733 3.321558 2.432298 3.262461 18 H 3.743039 4.927845 4.415208 2.743680 3.293738 19 C 2.479140 4.519764 3.377926 3.783916 4.600127 20 C 3.379750 3.894731 2.478994 4.169943 5.212725 21 O 2.921862 4.467477 2.920489 4.563054 5.528102 22 O 2.824810 5.382787 4.263610 4.575926 5.238436 23 O 4.265889 4.334805 2.825532 5.185031 6.251515 11 12 13 14 15 11 C 0.000000 12 H 1.093424 0.000000 13 H 2.191811 2.476642 0.000000 14 H 3.357567 4.336014 4.813509 0.000000 15 C 2.432177 3.262294 2.194145 3.502943 0.000000 16 H 2.743264 3.293268 2.512392 4.214193 1.119092 17 C 2.828081 3.836698 3.502906 2.194142 1.549019 18 H 3.274953 4.136382 4.214526 2.512156 2.221892 19 C 4.169862 5.212665 4.360158 2.831477 2.412252 20 C 3.783795 4.599837 2.831069 4.360711 1.509995 21 O 4.562910 5.527860 4.039869 4.040547 2.399238 22 O 5.184956 6.251502 5.535995 3.058889 3.622694 23 O 4.575749 5.237984 3.058463 5.536674 2.504196 16 17 18 19 20 16 H 0.000000 17 C 2.221906 0.000000 18 H 2.378578 1.119097 0.000000 19 C 3.182205 1.510011 2.165956 0.000000 20 C 2.165982 2.412313 3.181972 2.284671 0.000000 21 O 3.157466 2.399292 3.157273 1.398395 1.398381 22 O 4.348735 2.504226 2.896092 1.219705 3.405176 23 O 2.895980 3.622748 4.348418 3.405205 1.219706 21 22 23 21 O 0.000000 22 O 2.223085 0.000000 23 O 2.223119 4.424112 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2923490 0.9255853 0.6870968 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.9102281965 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159143827655 A.U. after 12 cycles Convg = 0.2443D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.11D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.00D-06 Max=3.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.01D-07 Max=8.39D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.93D-08 Max=6.31D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.27D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.76D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002004451 0.000070979 -0.000551769 2 6 0.000482534 0.000158505 -0.000686710 3 6 0.000490348 -0.000162489 -0.000685865 4 6 0.002012088 -0.000081017 -0.000549775 5 1 0.000220320 -0.000018126 -0.000159982 6 1 0.000248709 -0.000002832 0.000041793 7 1 0.000221406 0.000017951 -0.000160062 8 1 0.000249849 0.000001226 0.000042168 9 6 0.001278950 0.000088702 0.000739900 10 1 0.000090180 -0.000094693 0.000350412 11 6 0.001284764 -0.000084953 0.000742689 12 1 0.000090833 0.000096220 0.000351205 13 1 0.000032882 -0.000005252 -0.000098918 14 1 0.000031839 0.000004951 -0.000098569 15 6 -0.000385981 0.000028992 0.001020384 16 1 -0.000121804 0.000034948 0.000088273 17 6 -0.000389119 -0.000031753 0.001016547 18 1 -0.000122033 -0.000035523 0.000087951 19 6 -0.000807658 0.000034547 0.000733985 20 6 -0.000806456 -0.000031168 0.000737168 21 8 -0.002580949 0.000003168 -0.002181560 22 8 -0.001760645 -0.000075847 -0.000389672 23 8 -0.001764509 0.000083463 -0.000389594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580949 RMS 0.000741065 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 = 0.26220 NET REACTION COORDINATE UP TO THIS POINT = 5.03112 # 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 1.058040 0.763085 1.395710 2 6 0 1.181491 1.289002 -0.042242 3 6 0 1.180317 -1.289788 -0.040993 4 6 0 1.057054 -0.762311 1.396410 5 1 0 1.914356 1.151679 2.002370 6 1 0 0.113918 1.154964 1.855872 7 1 0 1.912637 -1.151449 2.003753 8 1 0 0.112250 -1.152523 1.856597 9 6 0 2.406683 0.670735 -0.654336 10 1 0 3.201164 1.313868 -1.042174 11 6 0 2.406111 -0.673253 -0.653609 12 1 0 3.200035 -1.317491 -1.040754 13 1 0 1.207362 -2.407517 -0.054148 14 1 0 1.209555 2.406691 -0.056546 15 6 0 -0.024473 -0.774634 -0.844681 16 1 0 -0.001671 -1.187845 -1.884893 17 6 0 -0.023939 0.774135 -0.845147 18 1 0 -0.001240 1.186684 -1.885627 19 6 0 -1.329142 1.142795 -0.179044 20 6 0 -1.330084 -1.142063 -0.178733 21 8 0 -2.042228 0.000705 0.198968 22 8 0 -1.852434 2.211882 0.087601 23 8 0 -1.854275 -2.210677 0.088037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536078 0.000000 3 C 2.508656 2.578791 0.000000 4 C 1.525396 2.508603 1.536084 0.000000 5 H 1.119071 2.176324 3.267247 2.183005 0.000000 6 H 1.121019 2.181860 3.272937 2.185533 1.806391 7 H 2.183001 3.267487 2.176330 1.119069 2.303129 8 H 2.185518 3.272600 2.181847 1.121022 2.928853 9 C 2.455618 1.502668 2.392450 2.842654 2.744409 10 H 3.292358 2.253788 3.444592 3.854143 3.309294 11 C 2.842547 2.392469 1.502659 2.455701 3.259819 12 H 3.853997 3.444612 2.253785 3.292470 4.124363 13 H 3.489571 3.696629 1.118134 2.198503 4.170969 14 H 2.198510 1.118133 3.696628 3.489543 2.512157 15 C 2.925024 2.521279 1.537147 2.488442 3.946573 16 H 3.961246 3.306055 2.192592 3.474036 4.924971 17 C 2.488422 1.537142 2.521246 2.924687 3.465239 18 H 3.474001 2.192576 3.306308 3.961103 4.334427 19 C 2.884903 2.518604 3.497700 3.435901 3.908826 20 C 3.436800 3.498101 2.518513 2.885084 4.532643 21 O 3.409556 3.479979 3.479620 3.409048 4.497950 22 O 3.504428 3.173841 4.634200 4.361642 4.356498 23 O 4.362894 4.634717 3.173868 3.505059 5.401175 6 7 8 9 10 6 H 0.000000 7 H 2.928617 0.000000 8 H 2.307488 1.806391 0.000000 9 C 3.434005 3.260348 3.859207 0.000000 10 H 4.237334 4.125016 4.901770 1.093269 0.000000 11 C 3.859277 2.744770 3.434040 1.343988 2.175257 12 H 4.901794 3.309680 4.237484 2.175262 2.631360 13 H 4.187489 2.511986 2.534803 3.357712 4.335914 14 H 2.534676 4.171273 4.187147 2.191806 2.476334 15 C 3.321970 3.465251 2.731007 2.834756 3.847802 16 H 4.415363 4.334451 3.743390 3.281579 4.150530 17 C 2.731216 3.946446 3.321142 2.440293 3.275885 18 H 3.743405 4.925147 4.414636 2.753249 3.314058 19 C 2.494685 4.531809 3.389680 3.795409 4.614968 20 C 3.391326 3.908781 2.494595 4.180414 5.225833 21 O 2.954084 4.497295 2.952870 4.579288 5.545988 22 O 2.847876 5.399944 4.278849 4.589737 5.255632 23 O 4.280954 4.356783 2.848634 5.197059 6.265562 11 12 13 14 15 11 C 0.000000 12 H 1.093270 0.000000 13 H 2.191809 2.476346 0.000000 14 H 3.357720 4.335920 4.814209 0.000000 15 C 2.440190 3.275758 2.192868 3.502115 0.000000 16 H 2.752867 3.313654 2.510177 4.210773 1.119510 17 C 2.834918 3.848009 3.502099 2.192861 1.548769 18 H 3.282160 4.151249 4.211095 2.509976 2.220558 19 C 4.180353 5.225800 4.365108 2.838560 2.412834 20 C 3.795318 4.614740 2.838226 4.365587 1.510996 21 O 4.579173 5.545797 4.052584 4.053165 2.400352 22 O 5.196980 6.265548 5.542679 3.071564 3.623516 23 O 4.589619 5.255283 3.071252 5.543289 2.506065 16 17 18 19 20 16 H 0.000000 17 C 2.220570 0.000000 18 H 2.374529 1.119514 0.000000 19 C 3.178676 1.511012 2.162793 0.000000 20 C 2.162812 2.412868 3.178423 2.284858 0.000000 21 O 3.149444 2.400387 3.149240 1.398483 1.398473 22 O 4.344444 2.506098 2.893368 1.219787 3.404809 23 O 2.893230 3.623543 4.344094 3.404831 1.219787 21 22 23 21 O 0.000000 22 O 2.222099 0.000000 23 O 2.222126 4.422559 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949004 0.9195846 0.6832257 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5203701926 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159512427919 A.U. after 11 cycles Convg = 0.8593D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=3.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=7.80D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.33D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369502 0.000023390 0.000056614 2 6 0.000349631 0.000000719 -0.000015299 3 6 0.000353854 -0.000002375 -0.000016278 4 6 0.001375464 -0.000029468 0.000056960 5 1 0.000135661 -0.000005841 -0.000064111 6 1 0.000163528 -0.000005068 0.000054361 7 1 0.000136455 0.000005912 -0.000064568 8 1 0.000164651 0.000003983 0.000054636 9 6 0.000487237 0.000026491 0.000037566 10 1 0.000021327 -0.000025572 0.000073765 11 6 0.000489858 -0.000023258 0.000037417 12 1 0.000021594 0.000026400 0.000073917 13 1 0.000027769 0.000004005 -0.000015583 14 1 0.000027140 -0.000004094 -0.000015205 15 6 -0.000107086 0.000003810 0.000721342 16 1 -0.000026219 0.000015598 0.000056794 17 6 -0.000107880 -0.000005712 0.000719092 18 1 -0.000026117 -0.000015983 0.000056545 19 6 -0.000531957 -0.000004283 0.000151862 20 6 -0.000531918 0.000005419 0.000154962 21 8 -0.001429494 0.000001592 -0.001629380 22 8 -0.001179678 -0.000177610 -0.000243800 23 8 -0.001183322 0.000181946 -0.000241611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629380 RMS 0.000450115 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 = 0.26207 NET REACTION COORDINATE UP TO THIS POINT = 5.29320 # 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 1.073325 0.763123 1.398058 2 6 0 1.185268 1.288985 -0.040616 3 6 0 1.184138 -1.289787 -0.039387 4 6 0 1.072409 -0.762416 1.398755 5 1 0 1.934675 1.151714 1.997607 6 1 0 0.132675 1.154883 1.865066 7 1 0 1.933102 -1.151489 1.998935 8 1 0 0.131138 -1.152602 1.865834 9 6 0 2.409580 0.670763 -0.655918 10 1 0 3.204460 1.314072 -1.042402 11 6 0 2.409030 -0.673240 -0.655205 12 1 0 3.203378 -1.317617 -1.041002 13 1 0 1.211120 -2.407505 -0.053500 14 1 0 1.213230 2.406664 -0.055841 15 6 0 -0.024814 -0.774718 -0.836097 16 1 0 -0.002774 -1.185985 -1.877578 17 6 0 -0.024284 0.774197 -0.836585 18 1 0 -0.002317 1.184777 -1.878341 19 6 0 -1.333904 1.142977 -0.178381 20 6 0 -1.334844 -1.142233 -0.178033 21 8 0 -2.054258 0.000719 0.184970 22 8 0 -1.861944 2.210590 0.085093 23 8 0 -1.863818 -2.209354 0.085562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535853 0.000000 3 C 2.508578 2.578773 0.000000 4 C 1.525540 2.508540 1.535856 0.000000 5 H 1.119101 2.175961 3.267044 2.183122 0.000000 6 H 1.120890 2.181182 3.272449 2.185539 1.806871 7 H 2.183119 3.267253 2.175966 1.119100 2.303204 8 H 2.185528 3.272169 2.181169 1.120893 2.929161 9 C 2.452127 1.503242 2.392817 2.839667 2.738255 10 H 3.286507 2.254183 3.444970 3.849245 3.298540 11 C 2.839566 2.392832 1.503237 2.452194 3.254671 12 H 3.849107 3.444984 2.254182 3.286593 4.115866 13 H 3.489826 3.696603 1.118133 2.198772 4.171164 14 H 2.198778 1.118132 3.696602 3.489807 2.512376 15 C 2.926142 2.521102 1.536753 2.489701 3.947229 16 H 3.960657 3.303234 2.190544 3.474160 4.922967 17 C 2.489678 1.536747 2.521079 2.925860 3.465932 18 H 3.474132 2.190537 3.303467 3.960550 4.333129 19 C 2.902447 2.527157 3.504026 3.450829 3.926654 20 C 3.451626 3.504379 2.527107 2.902652 4.548116 21 O 3.440148 3.493572 3.493272 3.439724 4.530125 22 O 3.526307 3.186010 4.641848 4.378916 4.381010 23 O 4.380076 4.642329 3.186103 3.526972 5.420447 6 7 8 9 10 6 H 0.000000 7 H 2.928960 0.000000 8 H 2.307485 1.806873 0.000000 9 C 3.431330 3.255131 3.856837 0.000000 10 H 4.232561 4.116440 4.897717 1.093184 0.000000 11 C 3.856889 2.738556 3.431358 1.344004 2.175326 12 H 4.897724 3.298852 4.232681 2.175330 2.631690 13 H 4.187426 2.512235 2.534755 3.357819 4.336066 14 H 2.534648 4.171424 4.187139 2.191962 2.476299 15 C 3.323317 3.465948 2.732681 2.836927 3.851470 16 H 4.416491 4.333147 3.745956 3.280156 4.151404 17 C 2.732851 3.947126 3.322616 2.442752 3.280033 18 H 3.745959 4.923135 4.415880 2.752413 3.316464 19 C 2.515287 4.547373 3.405120 3.803249 4.623046 20 C 3.406553 3.926671 2.515274 4.187606 5.233150 21 O 2.989564 4.529580 2.988546 4.591503 5.557468 22 O 2.874252 5.419293 4.295867 4.600661 5.267204 23 O 4.297755 4.381401 2.875055 5.206419 6.274892 11 12 13 14 15 11 C 0.000000 12 H 1.093183 0.000000 13 H 2.191965 2.476310 0.000000 14 H 3.357825 4.336070 4.814170 0.000000 15 C 2.442666 3.279932 2.192255 3.501820 0.000000 16 H 2.752072 3.316112 2.508567 4.207674 1.119960 17 C 2.837074 3.851659 3.501809 2.192248 1.548915 18 H 3.280683 4.152059 4.207964 2.508400 2.219549 19 C 4.187548 5.233122 4.370202 2.846016 2.413267 20 C 3.803188 4.622871 2.845760 4.370616 1.511388 21 O 4.591411 5.557315 4.064370 4.064854 2.400525 22 O 5.206317 6.274856 5.548849 3.084640 3.624320 23 O 4.600609 5.266955 3.084452 5.549400 2.507901 16 17 18 19 20 16 H 0.000000 17 C 2.219559 0.000000 18 H 2.370762 1.119962 0.000000 19 C 3.175412 1.511401 2.159800 0.000000 20 C 2.159810 2.413289 3.175162 2.285211 0.000000 21 O 3.141808 2.400549 3.141609 1.398459 1.398452 22 O 4.341119 2.507929 2.892331 1.219853 3.404187 23 O 2.892177 3.624336 4.340763 3.404203 1.219853 21 22 23 21 O 0.000000 22 O 2.220470 0.000000 23 O 2.220489 4.419944 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962329 0.9137361 0.6799513 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1296311667 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159731309722 A.U. after 12 cycles Convg = 0.3347D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.42D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.08D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.21D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.99D-08 Max=6.31D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.63D-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 0.000834378 0.000009352 0.000202262 2 6 0.000204761 -0.000006477 0.000192630 3 6 0.000207004 0.000005758 0.000191088 4 6 0.000838471 -0.000013408 0.000201798 5 1 0.000073067 -0.000005125 -0.000028164 6 1 0.000107256 -0.000005184 0.000048714 7 1 0.000073449 0.000005252 -0.000028740 8 1 0.000108217 0.000004483 0.000048820 9 6 0.000053942 0.000001907 -0.000182095 10 1 -0.000002634 0.000000920 -0.000028111 11 6 0.000054863 0.000000512 -0.000183495 12 1 -0.000002466 -0.000000559 -0.000028333 13 1 0.000016954 0.000001807 0.000013651 14 1 0.000016596 -0.000001838 0.000013995 15 6 -0.000010408 0.000000974 0.000510879 16 1 0.000001742 0.000008003 0.000038015 17 6 -0.000010445 -0.000002023 0.000509798 18 1 0.000001900 -0.000008217 0.000037915 19 6 -0.000302795 -0.000012551 0.000025171 20 6 -0.000303156 0.000013018 0.000027412 21 8 -0.000713905 0.000000791 -0.001114066 22 8 -0.000622434 -0.000103142 -0.000236312 23 8 -0.000624358 0.000105748 -0.000232832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114066 RMS 0.000272527 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 = 0.26298 NET REACTION COORDINATE UP TO THIS POINT = 5.55618 # 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 1.088408 0.763062 1.402561 2 6 0 1.188710 1.288997 -0.036598 3 6 0 1.187620 -1.289812 -0.035413 4 6 0 1.087570 -0.762438 1.403240 5 1 0 1.954588 1.151745 1.995123 6 1 0 0.151249 1.154706 1.876427 7 1 0 1.953176 -1.151540 1.996365 8 1 0 0.149862 -1.152617 1.877230 9 6 0 2.409519 0.670800 -0.660178 10 1 0 3.201832 1.314265 -1.051620 11 6 0 2.408984 -0.673231 -0.659502 12 1 0 3.200780 -1.317726 -1.050291 13 1 0 1.214634 -2.407533 -0.049586 14 1 0 1.216665 2.406680 -0.051837 15 6 0 -0.024502 -0.774834 -0.826742 16 1 0 -0.001442 -1.184182 -1.869459 17 6 0 -0.023968 0.774298 -0.827245 18 1 0 -0.000937 1.182941 -1.870240 19 6 0 -1.338106 1.143185 -0.178435 20 6 0 -1.339044 -1.142426 -0.178042 21 8 0 -2.065196 0.000735 0.170646 22 8 0 -1.870028 2.209809 0.081336 23 8 0 -1.871920 -2.208539 0.081876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535529 0.000000 3 C 2.508367 2.578810 0.000000 4 C 1.525501 2.508336 1.535531 0.000000 5 H 1.119139 2.175615 3.266882 2.183149 0.000000 6 H 1.120803 2.180372 3.271829 2.185417 1.807243 7 H 2.183146 3.267043 2.175619 1.119138 2.303285 8 H 2.185407 3.271609 2.180360 1.120805 2.929337 9 C 2.451274 1.503794 2.393192 2.838911 2.736585 10 H 3.285330 2.254677 3.445423 3.848264 3.296161 11 C 2.838831 2.393202 1.503791 2.451325 3.253313 12 H 3.848153 3.445432 2.254677 3.285394 4.114102 13 H 3.489604 3.696644 1.118137 2.198450 4.170950 14 H 2.198455 1.118137 3.696643 3.489588 2.511860 15 C 2.928052 2.521033 1.536439 2.491922 3.948598 16 H 3.960511 3.300372 2.188322 3.474820 4.921138 17 C 2.491896 1.536433 2.521011 2.927822 3.467407 18 H 3.474795 2.188321 3.300571 3.960431 4.331984 19 C 2.920960 2.534991 3.509875 3.466554 3.945410 20 C 3.467235 3.510181 2.534975 2.921181 4.564414 21 O 3.470443 3.505778 3.505537 3.470109 4.562039 22 O 3.548387 3.196511 4.648677 4.396484 4.405651 23 O 4.397518 4.649113 3.196655 3.549055 5.440053 6 7 8 9 10 6 H 0.000000 7 H 2.929180 0.000000 8 H 2.307323 1.807246 0.000000 9 C 3.430498 3.253674 3.856079 0.000000 10 H 4.231427 4.114553 4.896753 1.093175 0.000000 11 C 3.856119 2.736817 3.430518 1.344031 2.175432 12 H 4.896758 3.296399 4.231518 2.175435 2.631991 13 H 4.186867 2.511748 2.534004 3.358081 4.336451 14 H 2.533920 4.171152 4.186641 2.192319 2.476656 15 C 3.325829 3.467427 2.735798 2.835852 3.850212 16 H 4.418752 4.331996 3.749876 3.273539 4.143919 17 C 2.735919 3.948509 3.325268 2.441411 3.278368 18 H 3.749862 4.921279 4.418269 2.745330 3.308340 19 C 2.537867 4.563776 3.422062 3.807876 4.626311 20 C 3.423249 3.945484 2.537930 4.191894 5.236222 21 O 3.025552 4.561612 3.024753 4.600254 5.564250 22 O 2.901922 5.439015 4.314058 4.607919 5.273457 23 O 4.315674 4.406117 2.902734 5.212673 6.279961 11 12 13 14 15 11 C 0.000000 12 H 1.093175 0.000000 13 H 2.192321 2.476664 0.000000 14 H 3.358085 4.336453 4.814214 0.000000 15 C 2.441340 3.278284 2.192062 3.501858 0.000000 16 H 2.745036 3.308036 2.507462 4.204977 1.120426 17 C 2.835971 3.850366 3.501848 2.192054 1.549132 18 H 3.273985 4.144471 4.205222 2.507326 2.218631 19 C 4.191833 5.236191 4.375006 2.852946 2.413432 20 C 3.807842 4.626181 2.852765 4.375355 1.511277 21 O 4.600180 5.564129 4.074990 4.075376 2.400151 22 O 5.212552 6.279903 5.554469 3.095831 3.624730 23 O 4.607922 5.273294 3.095754 5.554951 2.508795 16 17 18 19 20 16 H 0.000000 17 C 2.218639 0.000000 18 H 2.367123 1.120427 0.000000 19 C 3.172202 1.511287 2.156804 0.000000 20 C 2.156806 2.413446 3.171970 2.285611 0.000000 21 O 3.134507 2.400166 3.134325 1.398467 1.398463 22 O 4.337786 2.508814 2.890780 1.219881 3.403925 23 O 2.890623 3.624740 4.337450 3.403934 1.219881 21 22 23 21 O 0.000000 22 O 2.219477 0.000000 23 O 2.219488 4.418349 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964470 0.9086753 0.6772766 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7719375779 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159858846945 A.U. after 12 cycles Convg = 0.3400D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.08D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.83D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.30D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.47D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427324 0.000007498 0.000129422 2 6 0.000108301 -0.000011592 0.000139967 3 6 0.000109406 0.000011090 0.000138426 4 6 0.000429705 -0.000010699 0.000128703 5 1 0.000028391 -0.000005180 -0.000018545 6 1 0.000066172 -0.000004883 0.000029201 7 1 0.000028399 0.000005273 -0.000019113 8 1 0.000066906 0.000004441 0.000029143 9 6 -0.000034767 0.000007824 -0.000125318 10 1 -0.000018583 -0.000003939 -0.000021120 11 6 -0.000034469 -0.000006391 -0.000126619 12 1 -0.000018582 0.000004223 -0.000021314 13 1 0.000008306 0.000001958 0.000011450 14 1 0.000008144 -0.000001988 0.000011762 15 6 -0.000012869 0.000005291 0.000285717 16 1 0.000002062 0.000003801 0.000021597 17 6 -0.000012843 -0.000005460 0.000285378 18 1 0.000002195 -0.000003873 0.000021613 19 6 -0.000171247 -0.000020811 0.000008238 20 6 -0.000171386 0.000021493 0.000009796 21 8 -0.000275291 0.000000390 -0.000580595 22 8 -0.000267590 -0.000039981 -0.000170848 23 8 -0.000267685 0.000041516 -0.000166939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580595 RMS 0.000140052 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 = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 5.82126 # 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 1.103606 0.762921 1.407696 2 6 0 1.191894 1.289014 -0.031837 3 6 0 1.190854 -1.289862 -0.030779 4 6 0 1.102880 -0.762496 1.408309 5 1 0 1.974764 1.151672 1.992972 6 1 0 0.170231 1.154445 1.888872 7 1 0 1.973585 -1.151602 1.994024 8 1 0 0.169061 -1.152735 1.889673 9 6 0 2.408409 0.670855 -0.665047 10 1 0 3.197309 1.314479 -1.063024 11 6 0 2.407888 -0.673209 -0.664460 12 1 0 3.196286 -1.317796 -1.061872 13 1 0 1.217873 -2.407587 -0.044836 14 1 0 1.219809 2.406706 -0.046836 15 6 0 -0.024176 -0.774907 -0.817086 16 1 0 0.000282 -1.182374 -1.861018 17 6 0 -0.023627 0.774381 -0.817587 18 1 0 0.000910 1.181149 -1.861790 19 6 0 -1.342194 1.143385 -0.178532 20 6 0 -1.343113 -1.142581 -0.178044 21 8 0 -2.075142 0.000767 0.157735 22 8 0 -1.877803 2.209437 0.076045 23 8 0 -1.879647 -2.208100 0.076814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535195 0.000000 3 C 2.508135 2.578876 0.000000 4 C 1.525418 2.508115 1.535196 0.000000 5 H 1.119192 2.175224 3.266675 2.183129 0.000000 6 H 1.120719 2.179685 3.271295 2.185278 1.807535 7 H 2.183127 3.266766 2.175226 1.119193 2.303274 8 H 2.185272 3.271166 2.179679 1.120720 2.929424 9 C 2.450970 1.504322 2.393564 2.838611 2.735744 10 H 3.285158 2.255146 3.445864 3.848110 3.295486 11 C 2.838565 2.393569 1.504322 2.450998 3.252650 12 H 3.848046 3.445870 2.255147 3.285195 4.113691 13 H 3.489274 3.696716 1.118141 2.197994 4.170596 14 H 2.197998 1.118141 3.696716 3.489264 2.511151 15 C 2.930267 2.520955 1.536150 2.494553 3.950176 16 H 3.960554 3.297514 2.186045 3.475704 4.919307 17 C 2.494528 1.536145 2.520938 2.930123 3.469172 18 H 3.475685 2.186048 3.297645 3.960510 4.330837 19 C 2.939866 2.542505 3.515516 3.482648 3.964556 20 C 3.483094 3.515721 2.542512 2.940044 4.580962 21 O 3.499674 3.516965 3.516815 3.499476 4.592865 22 O 3.571345 3.206534 4.655444 4.414950 4.431224 23 O 4.415656 4.655747 3.206668 3.571850 5.460422 6 7 8 9 10 6 H 0.000000 7 H 2.929334 0.000000 8 H 2.307181 1.807538 0.000000 9 C 3.430132 3.252857 3.855743 0.000000 10 H 4.231135 4.113951 4.896514 1.093160 0.000000 11 C 3.855766 2.735875 3.430144 1.344064 2.175533 12 H 4.896517 3.295621 4.231188 2.175535 2.632275 13 H 4.186270 2.511085 2.533177 3.358399 4.336894 14 H 2.533128 4.170712 4.186139 2.192745 2.477115 15 C 3.329025 3.469191 2.739825 2.833869 3.847594 16 H 4.421683 4.330845 3.754604 3.265560 4.134253 17 C 2.739881 3.950117 3.328688 2.439014 3.275114 18 H 3.754577 4.919397 4.421398 2.736539 3.297388 19 C 2.561584 4.580541 3.439990 3.811431 4.628032 20 C 3.440739 3.964649 2.561685 4.195193 5.237916 21 O 3.060965 4.592614 3.060495 4.607409 5.569095 22 O 2.931517 5.459708 4.333948 4.613900 5.277801 23 O 4.335004 4.431623 2.932142 5.217870 6.283572 11 12 13 14 15 11 C 0.000000 12 H 1.093160 0.000000 13 H 2.192747 2.477120 0.000000 14 H 3.358402 4.336896 4.814294 0.000000 15 C 2.438969 3.275060 2.191963 3.501920 0.000000 16 H 2.736342 3.297182 2.506430 4.202380 1.120902 17 C 2.833943 3.847690 3.501912 2.191957 1.549288 18 H 3.265851 4.134612 4.202540 2.506344 2.217699 19 C 4.195146 5.237891 4.379637 2.859578 2.413455 20 C 3.811419 4.627958 2.859482 4.379866 1.511011 21 O 4.607364 5.569021 4.084747 4.084984 2.399668 22 O 5.217772 6.283519 5.560102 3.106319 3.624904 23 O 4.613929 5.277722 3.106321 5.560427 2.509158 16 17 18 19 20 16 H 0.000000 17 C 2.217704 0.000000 18 H 2.363523 1.120902 0.000000 19 C 3.168936 1.511017 2.153767 0.000000 20 C 2.153763 2.413463 3.168772 2.285966 0.000000 21 O 3.127710 2.399675 3.127582 1.398522 1.398520 22 O 4.334028 2.509169 2.888277 1.219899 3.403892 23 O 2.888156 3.624908 4.333784 3.403896 1.219898 21 22 23 21 O 0.000000 22 O 2.218972 0.000000 23 O 2.218977 4.417537 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962403 0.9039328 0.6747870 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4267185486 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159908391822 A.U. after 12 cycles Convg = 0.2889D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.04D-04 Max=4.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.69D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.52D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.30D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060256 0.000009913 0.000006762 2 6 0.000031132 -0.000015020 0.000029674 3 6 0.000031265 0.000014625 0.000028721 4 6 0.000061162 -0.000012198 0.000006160 5 1 -0.000013898 -0.000005734 -0.000015632 6 1 0.000030294 -0.000005130 0.000003672 7 1 -0.000014457 0.000005962 -0.000016289 8 1 0.000030882 0.000004963 0.000003370 9 6 -0.000018027 0.000011307 -0.000005434 10 1 -0.000016851 -0.000007823 0.000004811 11 6 -0.000017986 -0.000010702 -0.000006226 12 1 -0.000017075 0.000008173 0.000004792 13 1 0.000001449 0.000002426 0.000001988 14 1 0.000001479 -0.000002464 0.000002215 15 6 -0.000022601 0.000005989 0.000052909 16 1 -0.000001743 0.000000184 0.000004578 17 6 -0.000022965 -0.000005574 0.000053015 18 1 -0.000001697 -0.000000171 0.000004677 19 6 -0.000066324 -0.000010644 0.000008039 20 6 -0.000066085 0.000012249 0.000008822 21 8 0.000067065 -0.000000182 -0.000097367 22 8 -0.000017798 -0.000029696 -0.000043323 23 8 -0.000017476 0.000029544 -0.000039932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097367 RMS 0.000027510 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 = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 6.08643 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000453 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 1.029448 0.761482 1.446242 2 6 0 1.451642 1.359096 0.149761 3 6 0 1.449970 -1.359795 0.151017 4 6 0 1.028273 -0.760420 1.446866 5 1 0 1.754202 1.129342 2.226678 6 1 0 0.018996 1.148709 1.749671 7 1 0 1.752214 -1.128804 2.227799 8 1 0 0.017065 -1.145653 1.750276 9 6 0 2.368190 0.702034 -0.652843 10 1 0 2.970172 1.250025 -1.392239 11 6 0 2.367389 -0.704588 -0.652129 12 1 0 2.968789 -1.254010 -1.390935 13 1 0 1.275018 -2.442488 0.042006 14 1 0 1.277850 2.441858 0.039642 15 6 0 -0.240709 -0.698606 -1.106207 16 1 0 0.144360 -1.354005 -1.891117 17 6 0 -0.240237 0.698138 -1.106492 18 1 0 0.145202 1.352943 -1.891709 19 6 0 -1.359653 1.140062 -0.230793 20 6 0 -1.360558 -1.139458 -0.230503 21 8 0 -2.013083 0.000624 0.281309 22 8 0 -1.816735 2.219637 0.107306 23 8 0 -1.818563 -2.218588 0.107753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488709 0.000000 3 C 2.520767 2.718892 0.000000 4 C 1.521903 2.520728 1.488726 0.000000 5 H 1.126796 2.111377 3.255262 2.169396 0.000000 6 H 1.123844 2.157880 3.300905 2.180620 1.799680 7 H 2.169424 3.255492 2.111334 1.126788 2.258147 8 H 2.180486 3.300519 2.157939 1.123834 2.901758 9 C 2.490366 1.384183 2.395925 2.888412 2.975099 10 H 3.473047 2.166932 3.391727 3.984141 3.819648 11 C 2.888357 2.395915 1.384195 2.490407 3.467971 12 H 3.984072 3.391726 2.166937 3.473090 4.499191 13 H 3.506794 3.807210 1.102141 2.205418 4.214306 14 H 2.205423 1.102136 3.807177 3.506730 2.594752 15 C 3.203148 2.945446 2.208207 2.851723 4.292923 16 H 4.049275 3.638006 2.423832 3.503681 5.070980 17 C 2.851765 2.208505 2.945033 3.202522 3.908164 18 H 3.503374 2.423721 3.637870 4.048729 4.427187 19 C 2.943395 2.845378 3.780086 3.482609 3.966783 20 C 3.483845 3.780984 2.844850 2.943425 4.570221 21 O 3.345589 3.723852 3.722963 3.344781 4.387584 22 O 3.466947 3.380033 4.846195 4.332347 4.293258 23 O 4.333998 4.847250 3.379750 3.467558 5.335084 6 7 8 9 10 6 H 0.000000 7 H 2.901674 0.000000 8 H 2.294363 1.799737 0.000000 9 C 3.389734 3.468355 3.836237 0.000000 10 H 4.311762 4.499657 4.933103 1.099719 0.000000 11 C 3.836443 2.975295 3.389706 1.406622 2.175228 12 H 4.933330 3.819812 4.311800 2.175226 2.504036 13 H 4.170180 2.594450 2.486446 3.400861 4.308741 14 H 2.486191 4.214579 4.169662 2.166879 2.516884 15 C 3.411167 3.907993 2.902722 2.995611 3.766794 16 H 4.419799 4.427344 3.649569 3.272008 3.874927 17 C 2.903081 4.292443 3.409822 2.647584 3.270008 18 H 3.649285 5.070690 4.418535 2.626813 2.870630 19 C 2.413086 4.569041 3.323324 3.777143 4.484243 20 C 3.325652 3.966448 2.412751 4.180074 5.080795 21 O 2.757450 4.386557 2.755597 4.534332 5.403202 22 O 2.685918 5.333473 4.169814 4.516031 5.109135 23 O 4.172674 4.293329 2.686746 5.161147 6.100265 11 12 13 14 15 11 C 0.000000 12 H 1.099720 0.000000 13 H 2.166885 2.516875 0.000000 14 H 3.400847 4.308744 4.884347 0.000000 15 C 2.647338 3.269621 2.580105 3.671718 0.000000 16 H 2.626536 2.870118 2.490009 4.406950 1.092661 17 C 2.995629 3.766914 3.671318 2.580459 1.396745 18 H 3.272324 3.875516 4.406930 2.489727 2.230425 19 C 4.179844 5.080642 4.455398 2.953681 2.323594 20 C 3.776833 4.483633 2.952695 4.456456 1.488378 21 O 4.534000 5.402736 4.103373 4.104664 2.356997 22 O 5.160884 6.100180 5.594515 3.103291 3.531659 23 O 4.515729 5.108348 3.102370 5.595728 2.504729 16 17 18 19 20 16 H 0.000000 17 C 2.230436 0.000000 18 H 2.706949 1.092657 0.000000 19 C 3.352477 1.488367 2.251344 0.000000 20 C 2.251321 2.323625 3.352459 2.279520 0.000000 21 O 3.347987 2.357010 3.347979 1.409801 1.409797 22 O 4.539880 2.504718 2.931964 1.220129 3.406718 23 O 2.931903 3.531684 4.539830 3.406720 1.220126 21 22 23 21 O 0.000000 22 O 2.234468 0.000000 23 O 2.234471 4.438225 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2172383 0.8794940 0.6750012 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3871876693 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512159000883E-01 A.U. after 16 cycles Convg = 0.8028D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.88D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.91D-04 Max=5.49D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=9.53D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.48D-07 Max=1.88D-06 LinEq1: Iter= 9 NonCon= 9 RMS=3.85D-08 Max=4.09D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.50D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.69 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 0.000060757 0.000079005 0.000056944 2 6 0.007834335 0.002248268 0.004315373 3 6 0.007837506 -0.002258987 0.004326676 4 6 0.000056783 -0.000068079 0.000049304 5 1 -0.000183104 -0.000099426 0.000200303 6 1 -0.000020686 -0.000037862 -0.000338081 7 1 -0.000186991 0.000102923 0.000207279 8 1 -0.000018525 0.000018526 -0.000333922 9 6 -0.000949515 0.002106584 0.000775759 10 1 -0.000421704 -0.000175870 -0.000305777 11 6 -0.000953085 -0.002104837 0.000776823 12 1 -0.000420231 0.000175197 -0.000304591 13 1 0.000204003 -0.000018938 0.000198422 14 1 0.000202271 0.000018157 0.000197058 15 6 -0.006287046 0.001887924 -0.006384189 16 1 0.000529475 0.000042718 0.000759613 17 6 -0.006284923 -0.001885350 -0.006378142 18 1 0.000529395 -0.000039954 0.000762106 19 6 -0.000815943 0.000079114 0.000101381 20 6 -0.000816968 -0.000066388 0.000103702 21 8 -0.000340031 0.000000017 0.001143383 22 8 0.000220885 0.000104933 0.000034755 23 8 0.000223342 -0.000107676 0.000035823 ------------------------------------------------------------------- Cartesian Forces: Max 0.007837506 RMS 0.002270135 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 0.26549 # 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 1.029613 0.761468 1.446286 2 6 0 1.468251 1.363456 0.158461 3 6 0 1.466596 -1.364176 0.159740 4 6 0 1.028445 -0.760410 1.446913 5 1 0 1.749434 1.127810 2.232500 6 1 0 0.017531 1.148672 1.743236 7 1 0 1.747430 -1.127204 2.233679 8 1 0 0.015669 -1.145798 1.743863 9 6 0 2.365957 0.706444 -0.650949 10 1 0 2.961054 1.247205 -1.401157 11 6 0 2.365151 -0.708997 -0.650229 12 1 0 2.959696 -1.251199 -1.399835 13 1 0 1.280294 -2.444375 0.046912 14 1 0 1.283096 2.443732 0.044525 15 6 0 -0.253918 -0.693367 -1.118795 16 1 0 0.159249 -1.359078 -1.879718 17 6 0 -0.253443 0.692909 -1.119066 18 1 0 0.160103 1.358046 -1.880281 19 6 0 -1.361393 1.140078 -0.230833 20 6 0 -1.362298 -1.139460 -0.230540 21 8 0 -2.013600 0.000627 0.283155 22 8 0 -1.816487 2.219924 0.107429 23 8 0 -1.818308 -2.218872 0.107876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487713 0.000000 3 C 2.522799 2.727633 0.000000 4 C 1.521878 2.522766 1.487724 0.000000 5 H 1.127156 2.106236 3.253663 2.168490 0.000000 6 H 1.123573 2.159221 3.304792 2.180446 1.799806 7 H 2.168485 3.253899 2.106240 1.127155 2.255016 8 H 2.180435 3.304520 2.159241 1.123574 2.900690 9 C 2.487416 1.375748 2.398653 2.888187 2.978579 10 H 3.474815 2.162032 3.389560 3.984595 3.832198 11 C 2.888132 2.398639 1.375759 2.487455 3.473197 12 H 3.984527 3.389559 2.162033 3.474849 4.507580 13 H 3.506924 3.814098 1.101938 2.204352 4.213952 14 H 2.204359 1.101934 3.814067 3.506859 2.595449 15 C 3.216153 2.971156 2.246064 2.869112 4.308281 16 H 4.039375 3.644153 2.422514 3.490040 5.061980 17 C 2.869140 2.246317 2.970770 3.215528 3.928568 18 H 3.489700 2.422344 3.644050 4.038823 4.415196 19 C 2.944993 2.865019 3.797546 3.483965 3.968048 20 C 3.485185 3.798411 2.864517 2.945026 4.570554 21 O 3.345579 3.741142 3.740278 3.344779 4.385306 22 O 3.466976 3.394945 4.860775 4.332464 4.292369 23 O 4.334100 4.861801 3.394670 3.467583 5.333207 6 7 8 9 10 6 H 0.000000 7 H 2.900465 0.000000 8 H 2.294470 1.799796 0.000000 9 C 3.382720 3.473604 3.832725 0.000000 10 H 4.308276 4.508074 4.928783 1.099716 0.000000 11 C 3.832875 2.978826 3.382682 1.415441 2.178467 12 H 4.928956 3.832413 4.308276 2.178468 2.498405 13 H 4.169180 2.595208 2.482986 3.404899 4.306927 14 H 2.482832 4.214212 4.168794 2.162046 2.517383 15 C 3.414383 3.928446 2.910701 3.007007 3.765845 16 H 4.408479 4.415441 3.632691 3.262792 3.856403 17 C 2.910999 4.307807 3.413154 2.660934 3.274112 18 H 3.632360 5.061694 4.407325 2.607994 2.843796 19 C 2.407998 4.569373 3.319782 3.775933 4.479362 20 C 3.321937 3.967737 2.407716 4.181386 5.075223 21 O 2.752333 4.384278 2.750616 4.533348 5.397967 22 O 2.680871 5.331577 4.166868 4.512050 5.103618 23 O 4.169539 4.292466 2.681681 5.161527 6.093699 11 12 13 14 15 11 C 0.000000 12 H 1.099716 0.000000 13 H 2.162049 2.517367 0.000000 14 H 3.404883 4.306934 4.888108 0.000000 15 C 2.660699 3.273755 2.603595 3.681998 0.000000 16 H 2.607730 2.843313 2.479217 4.407619 1.092191 17 C 3.007022 3.765986 3.681630 2.603896 1.386276 18 H 3.263117 3.857033 4.407642 2.478852 2.227009 19 C 4.181160 5.075094 4.461385 2.961191 2.318728 20 C 3.775621 4.478768 2.960249 4.462403 1.488793 21 O 4.533016 5.397517 4.108963 4.110220 2.354479 22 O 5.161271 6.093641 5.599053 3.108289 3.525977 23 O 4.511738 5.102833 3.107395 5.600232 2.505834 16 17 18 19 20 16 H 0.000000 17 C 2.227006 0.000000 18 H 2.717124 1.092189 0.000000 19 C 3.358118 1.488781 2.254582 0.000000 20 C 2.254579 2.318753 3.358108 2.279539 0.000000 21 O 3.353817 2.354491 3.353808 1.409932 1.409921 22 O 4.545497 2.505827 2.932701 1.219671 3.406754 23 O 2.932662 3.525997 4.545461 3.406764 1.219672 21 22 23 21 O 0.000000 22 O 2.234952 0.000000 23 O 2.234958 4.438796 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2143542 0.8768142 0.6737215 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1146505143 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.531999129756E-01 A.U. after 14 cycles Convg = 0.2667D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.02D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.37D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.94D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.18D-05 Max=1.19D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.80D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.67D-08 Max=3.30D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.37D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.90 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 0.000237051 0.000002971 0.000116507 2 6 0.012435584 0.003684122 0.007120698 3 6 0.012441311 -0.003694156 0.007133584 4 6 0.000243713 -0.000007445 0.000120403 5 1 -0.000358391 -0.000117864 0.000408054 6 1 -0.000065708 0.000024073 -0.000411283 7 1 -0.000357717 0.000119641 0.000408303 8 1 -0.000064637 -0.000026016 -0.000411054 9 6 -0.001233249 0.002694812 0.001085884 10 1 -0.000641865 -0.000208459 -0.000528407 11 6 -0.001235140 -0.002694331 0.001090595 12 1 -0.000641001 0.000208358 -0.000528342 13 1 0.000435038 -0.000137774 0.000380421 14 1 0.000434963 0.000137423 0.000380149 15 6 -0.010067010 0.002810678 -0.010188639 16 1 0.000725863 -0.000098285 0.000930106 17 6 -0.010065502 -0.002804419 -0.010180374 18 1 0.000726602 0.000098433 0.000931367 19 6 -0.001530558 -0.000054228 -0.000086194 20 6 -0.001528918 0.000057744 -0.000086499 21 8 -0.000633925 0.000002264 0.001990460 22 8 0.000369850 0.000300526 0.000161744 23 8 0.000373646 -0.000298067 0.000162516 ------------------------------------------------------------------- Cartesian Forces: Max 0.012441311 RMS 0.003611001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 0.53091 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030029 0.761457 1.446599 2 6 0 1.484632 1.368107 0.167637 3 6 0 1.482981 -1.368840 0.168933 4 6 0 1.028869 -0.760404 1.447230 5 1 0 1.743766 1.126143 2.239600 6 1 0 0.016206 1.148943 1.736730 7 1 0 1.741774 -1.125513 2.240782 8 1 0 0.014359 -1.146092 1.737360 9 6 0 2.364253 0.710055 -0.649429 10 1 0 2.951862 1.244595 -1.409945 11 6 0 2.363446 -0.712606 -0.648703 12 1 0 2.950514 -1.248590 -1.408621 13 1 0 1.288205 -2.447108 0.053476 14 1 0 1.291010 2.446462 0.051086 15 6 0 -0.267233 -0.689236 -1.131845 16 1 0 0.171629 -1.363826 -1.869598 17 6 0 -0.266758 0.688785 -1.132105 18 1 0 0.172499 1.362797 -1.870149 19 6 0 -1.363614 1.139966 -0.231220 20 6 0 -1.364517 -1.139345 -0.230928 21 8 0 -2.014206 0.000629 0.285237 22 8 0 -1.816119 2.220266 0.107659 23 8 0 -1.817937 -2.219212 0.108107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486751 0.000000 3 C 2.525027 2.736948 0.000000 4 C 1.521862 2.525002 1.486760 0.000000 5 H 1.127505 2.102076 3.252785 2.167484 0.000000 6 H 1.123458 2.160176 3.308875 2.180574 1.799406 7 H 2.167479 3.253028 2.102081 1.127503 2.251657 8 H 2.180567 3.308614 2.160193 1.123460 2.899335 9 C 2.485182 1.369074 2.401699 2.888162 2.984061 10 H 3.476594 2.157959 3.388289 3.985144 3.846128 11 C 2.888105 2.401686 1.369083 2.485219 3.479553 12 H 3.985076 3.388289 2.157959 3.476626 4.517201 13 H 3.507469 3.821974 1.101785 2.203355 4.213644 14 H 2.203363 1.101781 3.821945 3.507410 2.595732 15 C 3.230444 2.998390 2.284105 2.887312 4.325084 16 H 4.031233 3.652090 2.423897 3.478552 5.055399 17 C 2.887326 2.284332 2.998017 3.229824 3.949921 18 H 3.478187 2.423695 3.651994 4.030677 4.406237 19 C 2.947519 2.885072 3.815408 3.486054 3.970006 20 C 3.487262 3.816257 2.884580 2.947559 4.571363 21 O 3.345891 3.758416 3.757564 3.345101 4.382769 22 O 3.467195 3.409505 4.875397 4.332759 4.291277 23 O 4.334381 4.876409 3.409237 3.467805 5.331078 6 7 8 9 10 6 H 0.000000 7 H 2.899104 0.000000 8 H 2.295036 1.799394 0.000000 9 C 3.376345 3.479959 3.829367 0.000000 10 H 4.304508 4.517691 4.924413 1.099728 0.000000 11 C 3.829516 2.984308 3.376302 1.422662 2.180908 12 H 4.924587 3.846342 4.304499 2.180909 2.493185 13 H 4.169282 2.595505 2.480079 3.408758 4.305580 14 H 2.479935 4.213901 4.168909 2.158166 2.517444 15 C 3.418766 3.949818 2.918964 3.019182 3.765583 16 H 4.398155 4.406515 3.616945 3.255364 3.839900 17 C 2.919251 4.324609 3.417547 2.675004 3.278053 18 H 3.616593 5.055103 4.397005 2.592300 2.819685 19 C 2.403500 4.570189 3.316652 3.775807 4.474782 20 C 3.318785 3.969708 2.403227 4.183198 5.069948 21 O 2.747367 4.381750 2.745670 4.532967 5.392858 22 O 2.675635 5.329451 4.164005 4.508817 5.097911 23 O 4.166649 4.291389 2.676445 5.161897 6.087152 11 12 13 14 15 11 C 0.000000 12 H 1.099728 0.000000 13 H 2.158169 2.517428 0.000000 14 H 3.408744 4.305590 4.893571 0.000000 15 C 2.674779 3.277709 2.629541 3.695950 0.000000 16 H 2.592051 2.819216 2.473551 4.411386 1.091765 17 C 3.019196 3.765730 3.695583 2.629830 1.378021 18 H 3.255684 3.840536 4.411406 2.473164 2.224701 19 C 4.182976 5.069830 4.469933 2.972146 2.314985 20 C 3.775493 4.474191 2.971206 4.470946 1.489390 21 O 4.532635 5.392415 4.117165 4.118419 2.352860 22 O 5.161646 6.087106 5.605724 3.115865 3.521451 23 O 4.508501 5.097126 3.114970 5.606899 2.506589 16 17 18 19 20 16 H 0.000000 17 C 2.224700 0.000000 18 H 2.726623 1.091763 0.000000 19 C 3.363068 1.489380 2.257296 0.000000 20 C 2.257294 2.315006 3.363060 2.279311 0.000000 21 O 3.359007 2.352869 3.358998 1.409996 1.409986 22 O 4.550429 2.506585 2.932845 1.219281 3.406695 23 O 2.932810 3.521467 4.550397 3.406704 1.219282 21 22 23 21 O 0.000000 22 O 2.235523 0.000000 23 O 2.235529 4.439478 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2110915 0.8738364 0.6723083 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7924540770 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.557984217895E-01 A.U. after 13 cycles Convg = 0.8159D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=8.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.98D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.66D-04 Max=4.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.06D-05 Max=9.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.66D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.81D-08 Max=4.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.64D-09 Max=6.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.02 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 0.000574771 0.000028327 0.000449346 2 6 0.014243255 0.004331836 0.008489477 3 6 0.014246960 -0.004342302 0.008502433 4 6 0.000581443 -0.000032001 0.000453121 5 1 -0.000484283 -0.000141855 0.000573570 6 1 -0.000089040 0.000015303 -0.000542239 7 1 -0.000483499 0.000143652 0.000573786 8 1 -0.000087964 -0.000016894 -0.000542039 9 6 -0.001091405 0.002533671 0.000982556 10 1 -0.000709889 -0.000218907 -0.000603670 11 6 -0.001092611 -0.002533516 0.000987048 12 1 -0.000709157 0.000218890 -0.000603598 13 1 0.000726365 -0.000242459 0.000579948 14 1 0.000726742 0.000242237 0.000579722 15 6 -0.011727904 0.002540217 -0.011916343 16 1 0.000707962 -0.000140293 0.000885578 17 6 -0.011726360 -0.002533900 -0.011907766 18 1 0.000708885 0.000140533 0.000886675 19 6 -0.002289335 -0.000151892 -0.000611112 20 6 -0.002287053 0.000155170 -0.000612176 21 8 -0.000716475 0.000001963 0.002705166 22 8 0.000487582 0.000443327 0.000344566 23 8 0.000491009 -0.000441108 0.000345951 ------------------------------------------------------------------- Cartesian Forces: Max 0.014246960 RMS 0.004180799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 0.79634 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030832 0.761478 1.447300 2 6 0 1.500750 1.372842 0.177131 3 6 0 1.499103 -1.373586 0.178440 4 6 0 1.029678 -0.760429 1.447935 5 1 0 1.737083 1.124447 2.248133 6 1 0 0.014742 1.149019 1.729194 7 1 0 1.735100 -1.123792 2.249319 8 1 0 0.012909 -1.146187 1.729827 9 6 0 2.363004 0.712907 -0.648299 10 1 0 2.943000 1.242132 -1.418354 11 6 0 2.362195 -0.715459 -0.647568 12 1 0 2.941660 -1.246128 -1.417029 13 1 0 1.299426 -2.450742 0.062090 14 1 0 1.302237 2.450092 0.059697 15 6 0 -0.280566 -0.686136 -1.145098 16 1 0 0.181590 -1.367963 -1.861120 17 6 0 -0.280089 0.685693 -1.145348 18 1 0 0.182474 1.366937 -1.861660 19 6 0 -1.366500 1.139778 -0.232239 20 6 0 -1.367401 -1.139153 -0.231948 21 8 0 -2.014774 0.000631 0.287683 22 8 0 -1.815695 2.220671 0.108024 23 8 0 -1.817510 -2.219616 0.108474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485907 0.000000 3 C 2.527406 2.746428 0.000000 4 C 1.521907 2.527389 1.485914 0.000000 5 H 1.127773 2.099191 3.252758 2.166447 0.000000 6 H 1.123428 2.160374 3.312356 2.180641 1.798988 7 H 2.166442 3.253008 2.099197 1.127771 2.248241 8 H 2.180636 3.312105 2.160390 1.123429 2.897792 9 C 2.483662 1.363938 2.404844 2.888368 2.991732 10 H 3.478418 2.154702 3.387708 3.985808 3.861505 11 C 2.888311 2.404831 1.363945 2.483697 3.487277 12 H 3.985741 3.387709 2.154701 3.478448 4.528140 13 H 3.508462 3.830608 1.101669 2.202383 4.213348 14 H 2.202390 1.101665 3.830583 3.508409 2.595319 15 C 3.245902 3.026676 2.321973 2.906214 4.343171 16 H 4.025093 3.661511 2.428101 3.469610 5.051498 17 C 2.906214 2.322179 3.026313 3.245285 3.972053 18 H 3.469223 2.427871 3.661418 4.024532 4.400683 19 C 2.951468 2.905689 3.833711 3.489333 3.972998 20 C 3.490529 3.834547 2.905206 2.951513 4.573020 21 O 3.346538 3.775460 3.774618 3.345756 4.379812 22 O 3.467797 3.423799 4.889942 4.333413 4.289988 23 O 4.335023 4.890942 3.423534 3.468410 5.328792 6 7 8 9 10 6 H 0.000000 7 H 2.897556 0.000000 8 H 2.295207 1.798976 0.000000 9 C 3.370015 3.487681 3.825527 0.000000 10 H 4.300049 4.528625 4.919405 1.099754 0.000000 11 C 3.825678 2.991978 3.369966 1.428367 2.182569 12 H 4.919583 3.861717 4.300032 2.182570 2.488261 13 H 4.169884 2.595106 2.477566 3.412408 4.304691 14 H 2.477429 4.213605 4.169523 2.155062 2.517122 15 C 3.422946 3.971966 2.926254 3.031929 3.766200 16 H 4.387869 4.400990 3.601740 3.249542 3.825444 17 C 2.926532 4.342694 3.421734 2.689561 3.282142 18 H 3.601369 5.051190 4.386721 2.579673 2.798678 19 C 2.398987 4.571850 3.313324 3.776841 4.470921 20 C 3.315439 3.972711 2.398722 4.185618 5.065336 21 O 2.741475 4.378801 2.739793 4.533027 5.388080 22 O 2.669668 5.327168 4.160501 4.506318 5.092401 23 O 4.163122 4.290114 2.670481 5.162276 6.080900 11 12 13 14 15 11 C 0.000000 12 H 1.099755 0.000000 13 H 2.155063 2.517106 0.000000 14 H 3.412396 4.304703 4.900835 0.000000 15 C 2.689345 3.281810 2.658478 3.713856 0.000000 16 H 2.579440 2.798222 2.474005 4.418476 1.091404 17 C 3.031943 3.766353 3.713489 2.658758 1.371830 18 H 3.249858 3.826083 4.418491 2.473602 2.223281 19 C 4.185400 5.065227 4.481699 2.987358 2.312256 20 C 3.776525 4.470332 2.986417 4.482712 1.490059 21 O 4.532696 5.387642 4.128443 4.129698 2.352018 22 O 5.162029 6.080864 5.614997 3.126734 3.518020 23 O 4.505998 5.091614 3.125837 5.616170 2.507030 16 17 18 19 20 16 H 0.000000 17 C 2.223282 0.000000 18 H 2.734900 1.091403 0.000000 19 C 3.367284 1.490051 2.259631 0.000000 20 C 2.259630 2.312274 3.367277 2.278932 0.000000 21 O 3.363691 2.352025 3.363683 1.410048 1.410041 22 O 4.554665 2.507027 2.932779 1.218969 3.406607 23 O 2.932748 3.518032 4.554637 3.406615 1.218969 21 22 23 21 O 0.000000 22 O 2.236178 0.000000 23 O 2.236185 4.440288 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2075101 0.8705537 0.6707632 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4248102746 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.586025314871E-01 A.U. after 12 cycles Convg = 0.4067D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.60D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.02D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.46D-06 Max=1.28D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.63D-08 Max=4.55D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=4.80D-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 0.000952124 0.000054317 0.000844471 2 6 0.014349918 0.004348745 0.008832309 3 6 0.014351822 -0.004358468 0.008843943 4 6 0.000958570 -0.000057367 0.000847942 5 1 -0.000572528 -0.000139193 0.000684319 6 1 -0.000094587 -0.000005117 -0.000627927 7 1 -0.000571790 0.000141157 0.000684396 8 1 -0.000093507 0.000003685 -0.000627755 9 6 -0.000805876 0.002022209 0.000724022 10 1 -0.000683458 -0.000202206 -0.000585281 11 6 -0.000806416 -0.002022618 0.000727882 12 1 -0.000682808 0.000202187 -0.000585250 13 1 0.000998657 -0.000322187 0.000747671 14 1 0.000999257 0.000321849 0.000747377 15 6 -0.011966060 0.001900453 -0.012208521 16 1 0.000540322 -0.000130811 0.000718384 17 6 -0.011964624 -0.001894237 -0.012201007 18 1 0.000541190 0.000131068 0.000719455 19 6 -0.002956171 -0.000217926 -0.001261907 20 6 -0.002953801 0.000221001 -0.001263359 21 8 -0.000648668 0.000001580 0.003185300 22 8 0.000552653 0.000523854 0.000525825 23 8 0.000555780 -0.000521976 0.000527712 ------------------------------------------------------------------- Cartesian Forces: Max 0.014351822 RMS 0.004262100 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= -0.0029588474 Current lowest Hessian eigenvalue = 0.0000004816 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 1.06176 # 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 1.032063 0.761520 1.448438 2 6 0 1.516589 1.377452 0.186791 3 6 0 1.514943 -1.378207 0.188112 4 6 0 1.030917 -0.760474 1.449077 5 1 0 1.729465 1.122918 2.257942 6 1 0 0.013217 1.148833 1.720701 7 1 0 1.727492 -1.122237 2.259128 8 1 0 0.011398 -1.146019 1.721335 9 6 0 2.362113 0.715103 -0.647508 10 1 0 2.934684 1.239894 -1.426167 11 6 0 2.361303 -0.717655 -0.646773 12 1 0 2.933353 -1.243891 -1.424840 13 1 0 1.314094 -2.455177 0.072774 14 1 0 1.316914 2.454522 0.070377 15 6 0 -0.293830 -0.683864 -1.158374 16 1 0 0.188816 -1.371442 -1.854637 17 6 0 -0.293352 0.683427 -1.158617 18 1 0 0.189713 1.370419 -1.855165 19 6 0 -1.370093 1.139535 -0.233991 20 6 0 -1.370991 -1.138906 -0.233702 21 8 0 -2.015259 0.000632 0.290463 22 8 0 -1.815231 2.221122 0.108531 23 8 0 -1.817044 -2.220065 0.108982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485224 0.000000 3 C 2.529827 2.755660 0.000000 4 C 1.521995 2.529816 1.485229 0.000000 5 H 1.127951 2.097562 3.253589 2.165501 0.000000 6 H 1.123470 2.159924 3.315108 2.180584 1.798557 7 H 2.165497 3.253844 2.097571 1.127950 2.245155 8 H 2.180582 3.314865 2.159938 1.123472 2.896166 9 C 2.482776 1.360027 2.407884 2.888785 3.001365 10 H 3.480253 2.152104 3.387627 3.986581 3.878001 11 C 2.888728 2.407872 1.360032 2.482810 3.496326 12 H 3.986516 3.387627 2.152102 3.480280 4.540266 13 H 3.509862 3.839668 1.101593 2.201458 4.213105 14 H 2.201465 1.101590 3.839647 3.509816 2.593995 15 C 3.262299 3.055504 2.359406 2.925683 4.362269 16 H 4.021305 3.672441 2.435463 3.463659 5.050617 17 C 2.925672 2.359593 3.055151 3.261687 3.994723 18 H 3.463251 2.435208 3.672351 4.020739 4.398834 19 C 2.956995 2.926875 3.852354 3.493938 3.977093 20 C 3.495123 3.853179 2.926399 2.957045 4.575693 21 O 3.347541 3.792141 3.791306 3.346768 4.376466 22 O 3.468843 3.437867 4.904240 4.334459 4.288460 23 O 4.336058 4.905231 3.437604 3.469458 5.326470 6 7 8 9 10 6 H 0.000000 7 H 2.895928 0.000000 8 H 2.294853 1.798545 0.000000 9 C 3.363606 3.496726 3.821133 0.000000 10 H 4.294885 4.540745 4.913751 1.099797 0.000000 11 C 3.821285 3.001610 3.363553 1.432758 2.183625 12 H 4.913934 3.878211 4.294859 2.183625 2.483786 13 H 4.170951 2.593794 2.475614 3.415820 4.304264 14 H 2.475483 4.213360 4.170603 2.152528 2.516375 15 C 3.426679 3.994650 2.932486 3.045016 3.767739 16 H 4.377860 4.399168 3.587459 3.245620 3.813457 17 C 2.932756 4.361789 3.425473 2.704391 3.286557 18 H 3.587070 5.050297 4.376712 2.570447 2.781357 19 C 2.394672 4.574525 3.309921 3.778955 4.467937 20 C 3.312019 3.976817 2.394414 4.188634 5.061571 21 O 2.734714 4.375461 2.733046 4.533392 5.383728 22 O 2.663103 5.324847 4.156363 4.504430 5.087220 23 O 4.158962 4.288599 2.663917 5.162639 6.075107 11 12 13 14 15 11 C 0.000000 12 H 1.099797 0.000000 13 H 2.152529 2.516359 0.000000 14 H 3.415810 4.304278 4.909701 0.000000 15 C 2.704184 3.286235 2.690482 3.735477 0.000000 16 H 2.570228 2.780912 2.481057 4.429027 1.091097 17 C 3.045030 3.767898 3.735109 2.690754 1.367291 18 H 3.245931 3.814100 4.429037 2.480640 2.222478 19 C 4.188420 5.061471 4.496768 3.006965 2.310327 20 C 3.778638 4.467349 3.006024 4.497780 1.490758 21 O 4.533061 5.383294 4.142822 4.144079 2.351804 22 O 5.162396 6.075080 5.626876 3.141061 3.515488 23 O 4.504108 5.086432 3.140161 5.628050 2.507247 16 17 18 19 20 16 H 0.000000 17 C 2.222480 0.000000 18 H 2.741861 1.091096 0.000000 19 C 3.370711 1.490751 2.261528 0.000000 20 C 2.261526 2.310340 3.370705 2.278441 0.000000 21 O 3.367786 2.351809 3.367779 1.410103 1.410098 22 O 4.558152 2.507247 2.932508 1.218729 3.406503 23 O 2.932479 3.515496 4.558127 3.406510 1.218729 21 22 23 21 O 0.000000 22 O 2.236893 0.000000 23 O 2.236899 4.441188 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2036948 0.8669926 0.6691102 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0183606260 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.613741383609E-01 A.U. after 13 cycles Convg = 0.3739D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.30D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.75D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.19D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.30D-08 Max=4.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.48D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.79 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 0.001295246 0.000069253 0.001208354 2 6 0.013587455 0.003956535 0.008545890 3 6 0.013587939 -0.003965235 0.008555563 4 6 0.001301270 -0.000071702 0.001211350 5 1 -0.000616008 -0.000116059 0.000733327 6 1 -0.000084756 -0.000028446 -0.000666951 7 1 -0.000615316 0.000118111 0.000733299 8 1 -0.000083672 0.000027113 -0.000666789 9 6 -0.000547197 0.001482323 0.000461191 10 1 -0.000604638 -0.000171058 -0.000515368 11 6 -0.000547239 -0.001483204 0.000464244 12 1 -0.000604087 0.000171030 -0.000515358 13 1 0.001207156 -0.000362078 0.000864579 14 1 0.001207832 0.000361600 0.000864206 15 6 -0.011433751 0.001309486 -0.011644267 16 1 0.000329473 -0.000104119 0.000504815 17 6 -0.011432596 -0.001303504 -0.011638207 18 1 0.000330226 0.000104412 0.000505817 19 6 -0.003452318 -0.000243603 -0.001870744 20 6 -0.003450122 0.000246512 -0.001872288 21 8 -0.000498912 0.000001177 0.003403306 22 8 0.000560562 0.000539209 0.000665875 23 8 0.000563452 -0.000537755 0.000668156 ------------------------------------------------------------------- Cartesian Forces: Max 0.013587939 RMS 0.004080468 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 1.32719 # 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 1.033743 0.761571 1.450023 2 6 0 1.532148 1.381763 0.196500 3 6 0 1.530503 -1.382528 0.197831 4 6 0 1.032604 -0.760527 1.450664 5 1 0 1.721139 1.121718 2.268718 6 1 0 0.011751 1.148363 1.711440 7 1 0 1.719175 -1.121008 2.269903 8 1 0 0.009947 -1.145566 1.712077 9 6 0 2.361485 0.716771 -0.647000 10 1 0 2.927107 1.237946 -1.433202 11 6 0 2.360675 -0.719323 -0.646262 12 1 0 2.925782 -1.241945 -1.431876 13 1 0 1.332017 -2.460204 0.085375 14 1 0 1.334847 2.459542 0.082973 15 6 0 -0.306974 -0.682196 -1.171518 16 1 0 0.193295 -1.374265 -1.850280 17 6 0 -0.306496 0.681766 -1.171754 18 1 0 0.194203 1.373247 -1.850797 19 6 0 -1.374371 1.139262 -0.236487 20 6 0 -1.375267 -1.138630 -0.236200 21 8 0 -2.015633 0.000633 0.293493 22 8 0 -1.814759 2.221593 0.109167 23 8 0 -1.816569 -2.220535 0.109620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484710 0.000000 3 C 2.532176 2.764292 0.000000 4 C 1.522099 2.532169 1.484715 0.000000 5 H 1.128043 2.097004 3.255174 2.164749 0.000000 6 H 1.123573 2.158964 3.317081 2.180369 1.798131 7 H 2.164746 3.255433 2.097015 1.128041 2.242727 8 H 2.180368 3.316845 2.158977 1.123574 2.894582 9 C 2.482420 1.357021 2.410669 2.889382 3.012547 10 H 3.482061 2.150005 3.387869 3.987446 3.895136 11 C 2.889326 2.410657 1.357026 2.482452 3.506501 12 H 3.987383 3.387870 2.150003 3.482086 4.553291 13 H 3.511561 3.848781 1.101557 2.200582 4.212905 14 H 2.200589 1.101555 3.848762 3.511520 2.591617 15 C 3.279400 3.084441 2.396227 2.945581 4.382074 16 H 4.019969 3.684770 2.446008 3.460830 5.052760 17 C 2.945560 2.396399 3.084095 3.278792 4.017674 18 H 3.460403 2.445730 3.684680 4.019398 4.400591 19 C 2.964116 2.948583 3.871221 3.499887 3.982279 20 C 3.501062 3.872037 2.948112 2.964172 4.579466 21 O 3.348923 3.808370 3.807540 3.348158 4.372849 22 O 3.470378 3.451772 4.918163 4.335912 4.286719 23 O 4.337501 4.919147 3.451511 3.470996 5.324259 6 7 8 9 10 6 H 0.000000 7 H 2.894343 0.000000 8 H 2.293930 1.798119 0.000000 9 C 3.357047 3.506896 3.816186 0.000000 10 H 4.289068 4.553763 4.907518 1.099848 0.000000 11 C 3.816341 3.012788 3.356988 1.436094 2.184268 12 H 4.907706 3.895342 4.289035 2.184268 2.479892 13 H 4.172403 2.591428 2.474328 3.418968 4.304266 14 H 2.474202 4.213159 4.172067 2.150372 2.515228 15 C 3.429866 4.017613 2.937732 3.058251 3.770239 16 H 4.368348 4.400949 3.574396 3.243665 3.804120 17 C 2.937993 4.381591 3.428668 2.719322 3.291485 18 H 3.573989 5.052427 4.367201 2.564605 2.767933 19 C 2.390782 4.578301 3.306612 3.782016 4.465935 20 C 3.308694 3.982013 2.390533 4.192205 5.058789 21 O 2.727297 4.371849 2.725643 4.533932 5.379879 22 O 2.656171 5.322636 4.151703 4.503031 5.082495 23 O 4.154282 4.286871 2.656989 5.162981 6.069914 11 12 13 14 15 11 C 0.000000 12 H 1.099849 0.000000 13 H 2.150371 2.515212 0.000000 14 H 3.418960 4.304282 4.919747 0.000000 15 C 2.719122 3.291172 2.725323 3.760298 0.000000 16 H 2.564400 2.767500 2.494536 4.442824 1.090847 17 C 3.058267 3.770404 3.759930 2.725588 1.363962 18 H 3.243972 3.804766 4.442829 2.494107 2.222036 19 C 4.191996 5.058697 4.514896 3.030686 2.308967 20 C 3.781697 4.465348 3.029745 4.515908 1.491443 21 O 4.533602 5.379449 4.160023 4.161282 2.352026 22 O 5.162743 6.069895 5.641098 3.158690 3.513625 23 O 4.502706 5.081706 3.157788 5.642273 2.507325 16 17 18 19 20 16 H 0.000000 17 C 2.222038 0.000000 18 H 2.747512 1.090846 0.000000 19 C 3.373384 1.491437 2.263000 0.000000 20 C 2.262999 2.308977 3.373379 2.277892 0.000000 21 O 3.371271 2.352029 3.371265 1.410167 1.410164 22 O 4.560911 2.507326 2.932077 1.218548 3.406395 23 O 2.932052 3.513630 4.560889 3.406400 1.218547 21 22 23 21 O 0.000000 22 O 2.237631 0.000000 23 O 2.237637 4.442128 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1997416 0.8631892 0.6673731 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5816638759 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.639949861945E-01 A.U. after 13 cycles Convg = 0.2441D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.91D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.98D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.81D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.54 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 0.001569827 0.000070790 0.001490248 2 6 0.012468277 0.003372804 0.007947978 3 6 0.012467796 -0.003380485 0.007955607 4 6 0.001575344 -0.000072694 0.001492700 5 1 -0.000617123 -0.000083517 0.000729324 6 1 -0.000062265 -0.000048459 -0.000665217 7 1 -0.000616459 0.000085548 0.000729205 8 1 -0.000061202 0.000047220 -0.000665041 9 6 -0.000360309 0.001043806 0.000248449 10 1 -0.000504803 -0.000134856 -0.000426406 11 6 -0.000360097 -0.001044993 0.000250699 12 1 -0.000504361 0.000134822 -0.000426407 13 1 0.001333766 -0.000362067 0.000927401 14 1 0.001334431 0.000361471 0.000926982 15 6 -0.010566118 0.000882400 -0.010667602 16 1 0.000137832 -0.000075085 0.000301849 17 6 -0.010565303 -0.000876692 -0.010662965 18 1 0.000138460 0.000075408 0.000302753 19 6 -0.003749806 -0.000234597 -0.002326704 20 6 -0.003747860 0.000237322 -0.002328149 21 8 -0.000334337 0.000000815 0.003374356 22 8 0.000510796 0.000503344 0.000744186 23 8 0.000513515 -0.000502304 0.000746752 ------------------------------------------------------------------- Cartesian Forces: Max 0.012468277 RMS 0.003781272 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 1.59263 # 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 1.035876 0.761618 1.452034 2 6 0 1.547449 1.385662 0.206188 3 6 0 1.545802 -1.386436 0.207527 4 6 0 1.034744 -0.760576 1.452679 5 1 0 1.712417 1.120930 2.280106 6 1 0 0.010493 1.147634 1.701680 7 1 0 1.710462 -1.120190 2.281289 8 1 0 0.008705 -1.144854 1.702319 9 6 0 2.361043 0.718035 -0.646723 10 1 0 2.920381 1.236327 -1.439374 11 6 0 2.360233 -0.720589 -0.645982 12 1 0 2.919061 -1.240327 -1.438047 13 1 0 1.352741 -2.465558 0.099614 14 1 0 1.355580 2.464887 0.097205 15 6 0 -0.319990 -0.680948 -1.184428 16 1 0 0.195255 -1.376480 -1.847966 17 6 0 -0.319511 0.680526 -1.184658 18 1 0 0.196174 1.375467 -1.848472 19 6 0 -1.379261 1.138985 -0.239656 20 6 0 -1.380154 -1.138349 -0.239370 21 8 0 -2.015899 0.000633 0.296650 22 8 0 -1.814323 2.222057 0.109901 23 8 0 -1.816131 -2.220998 0.110356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484342 0.000000 3 C 2.534355 2.772099 0.000000 4 C 1.522194 2.534353 1.484346 0.000000 5 H 1.128058 2.097245 3.257334 2.164241 0.000000 6 H 1.123719 2.157635 3.318310 2.179990 1.797731 7 H 2.164239 3.257593 2.097257 1.128056 2.241121 8 H 2.179991 3.318080 2.157646 1.123720 2.893139 9 C 2.482488 1.354665 2.413122 2.890129 3.024792 10 H 3.483813 2.148282 3.388309 3.988386 3.912420 11 C 2.890074 2.413111 1.354668 2.482518 3.517506 12 H 3.988325 3.388310 2.148279 3.483836 4.566858 13 H 3.513418 3.857611 1.101555 2.199743 4.212696 14 H 2.199750 1.101552 3.857595 3.513382 2.588167 15 C 3.297014 3.113201 2.432372 2.965801 4.402322 16 H 4.020958 3.698297 2.459498 3.460973 5.057649 17 C 2.965771 2.432531 3.112862 3.296411 4.040703 18 H 3.460528 2.459202 3.698207 4.020382 4.405557 19 C 2.972728 2.970733 3.890208 3.507100 3.988483 20 C 3.508265 3.891017 2.970267 2.972789 4.584332 21 O 3.350723 3.824125 3.823300 3.349965 4.369153 22 O 3.472441 3.465594 4.931653 4.337780 4.284876 23 O 4.339360 4.932631 3.465333 3.473061 5.322306 6 7 8 9 10 6 H 0.000000 7 H 2.892900 0.000000 8 H 2.292489 1.797718 0.000000 9 C 3.350319 3.517894 3.810754 0.000000 10 H 4.282702 4.567320 4.900829 1.099901 0.000000 11 C 3.810912 3.025028 3.350254 1.438624 2.184665 12 H 4.901022 3.912622 4.282662 2.184665 2.476655 13 H 4.174135 2.587988 2.473733 3.421835 4.304641 14 H 2.473611 4.212949 4.173811 2.148459 2.513769 15 C 3.432572 4.040651 2.942203 3.071517 3.773718 16 H 4.359503 4.405937 3.562720 3.243549 3.797370 17 C 2.942455 4.401836 3.431381 2.734255 3.297074 18 H 3.562297 5.057301 4.358358 2.561850 2.758265 19 C 2.387525 4.583167 3.303580 3.785865 4.464943 20 C 3.305646 3.988227 2.387285 4.196266 5.057044 21 O 2.719555 4.368157 2.717916 4.534560 5.376577 22 O 2.649169 5.320682 4.146724 4.502026 5.078320 23 O 4.149283 4.285042 2.649992 5.163319 6.065419 11 12 13 14 15 11 C 0.000000 12 H 1.099902 0.000000 13 H 2.148458 2.513753 0.000000 14 H 3.421829 4.304658 4.930446 0.000000 15 C 2.734061 3.296768 2.762539 3.787664 0.000000 16 H 2.561657 2.757842 2.513749 4.459388 1.090653 17 C 3.071535 3.773888 3.787298 2.762797 1.361475 18 H 3.243853 3.798018 4.459390 2.513308 2.221762 19 C 4.196061 5.056960 4.535600 3.057915 2.307987 20 C 3.785545 4.464356 3.056977 4.536611 1.492078 21 O 4.534231 5.376150 4.179552 4.180813 2.352499 22 O 5.163085 6.065408 5.657220 3.179216 3.512230 23 O 4.501699 5.077530 3.178313 5.658396 2.507321 16 17 18 19 20 16 H 0.000000 17 C 2.221764 0.000000 18 H 2.751947 1.090652 0.000000 19 C 3.375400 1.492074 2.264113 0.000000 20 C 2.264111 2.307995 3.375395 2.277335 0.000000 21 O 3.374170 2.352501 3.374164 1.410240 1.410238 22 O 4.563016 2.507322 2.931559 1.218407 3.406292 23 O 2.931537 3.512233 4.562997 3.406296 1.218406 21 22 23 21 O 0.000000 22 O 2.238355 0.000000 23 O 2.238361 4.443056 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1957351 0.8591783 0.6655696 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1227849345 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.664169120354E-01 A.U. after 13 cycles Convg = 0.2340D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.65D-03 Max=7.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.28D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.21D-05 Max=3.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.98D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.64D-07 Max=2.27D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.74D-08 Max=3.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.26D-09 Max=3.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001772205 0.000062549 0.001677456 2 6 0.011271070 0.002756703 0.007243558 3 6 0.011270013 -0.002763480 0.007249356 4 6 0.001777185 -0.000063997 0.001679374 5 1 -0.000584479 -0.000052047 0.000689178 6 1 -0.000031526 -0.000061692 -0.000632560 7 1 -0.000583826 0.000053969 0.000688992 8 1 -0.000030515 0.000060551 -0.000632356 9 6 -0.000234788 0.000726121 0.000096229 10 1 -0.000405428 -0.000100188 -0.000339284 11 6 -0.000234530 -0.000727469 0.000097766 12 1 -0.000405092 0.000100149 -0.000339296 13 1 0.001381706 -0.000331391 0.000942736 14 1 0.001382306 0.000330723 0.000942311 15 6 -0.009612333 0.000601916 -0.009565551 16 1 -0.000010349 -0.000049679 0.000136573 17 6 -0.009611805 -0.000596493 -0.009562069 18 1 -0.000009836 0.000050019 0.000137371 19 6 -0.003858130 -0.000203217 -0.002587819 20 6 -0.003856433 0.000205743 -0.002589020 21 8 -0.000205571 0.000000517 0.003146805 22 8 0.000408771 0.000436703 0.000758753 23 8 0.000411386 -0.000436010 0.000761497 ------------------------------------------------------------------- Cartesian Forces: Max 0.011271070 RMS 0.003446932 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 1.85809 # 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 1.038462 0.761650 1.454437 2 6 0 1.562529 1.389104 0.215826 3 6 0 1.560880 -1.389887 0.217173 4 6 0 1.037336 -0.760610 1.455084 5 1 0 1.703634 1.120544 2.291788 6 1 0 0.009593 1.146707 1.691705 7 1 0 1.701689 -1.119773 2.292967 8 1 0 0.007822 -1.143945 1.692348 9 6 0 2.360737 0.719000 -0.646623 10 1 0 2.914521 1.235040 -1.444694 11 6 0 2.359927 -0.721556 -0.645880 12 1 0 2.913206 -1.239041 -1.443367 13 1 0 1.375672 -2.470979 0.115149 14 1 0 1.378521 2.470298 0.112733 15 6 0 -0.332900 -0.679987 -1.197061 16 1 0 0.195044 -1.378157 -1.847482 17 6 0 -0.332421 0.679572 -1.197287 18 1 0 0.195972 1.377150 -1.847977 19 6 0 -1.384653 1.138724 -0.243368 20 6 0 -1.385543 -1.138085 -0.243084 21 8 0 -2.016091 0.000634 0.299797 22 8 0 -1.813978 2.222495 0.110692 23 8 0 -1.815783 -2.221435 0.111151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484083 0.000000 3 C 2.536308 2.778992 0.000000 4 C 1.522261 2.536308 1.484086 0.000000 5 H 1.128014 2.098012 3.259858 2.163970 0.000000 6 H 1.123893 2.156058 3.318893 2.179474 1.797376 7 H 2.163968 3.260114 2.098026 1.128012 2.240318 8 H 2.179475 3.318669 2.156066 1.123895 2.891888 9 C 2.482878 1.352773 2.415227 2.890987 3.037643 10 H 3.485492 2.146845 3.388862 3.989380 3.929459 11 C 2.890935 2.415216 1.352776 2.482906 3.529015 12 H 3.989323 3.388864 2.146842 3.485513 4.580621 13 H 3.515295 3.865914 1.101576 2.198922 4.212405 14 H 2.198929 1.101574 3.865901 3.515264 2.583760 15 C 3.315025 3.141662 2.467877 2.986288 4.422833 16 H 4.024028 3.712814 2.475570 3.463779 5.064870 17 C 2.986251 2.468027 3.141329 3.314427 4.063695 18 H 3.463318 2.475258 3.712724 4.023447 4.413224 19 C 2.982652 2.993230 3.909238 3.515429 3.995606 20 C 3.516585 3.910040 2.992767 2.982718 4.590207 21 O 3.353003 3.839455 3.838632 3.352252 4.365613 22 O 3.475072 3.479424 4.944725 4.340080 4.283114 23 O 4.341650 4.945699 3.479162 3.475694 5.320742 6 7 8 9 10 6 H 0.000000 7 H 2.891650 0.000000 8 H 2.290653 1.797363 0.000000 9 C 3.343440 3.529394 3.804939 0.000000 10 H 4.275910 4.581071 4.893823 1.099951 0.000000 11 C 3.805100 3.037874 3.343370 1.440557 2.184936 12 H 4.894021 3.929655 4.275864 2.184936 2.474081 13 H 4.176046 2.583590 2.473781 3.424415 4.305316 14 H 2.473663 4.212656 4.175733 2.146721 2.512117 15 C 3.434979 4.063651 2.946189 3.084774 3.778147 16 H 4.351457 4.413623 3.552507 3.245051 3.792966 17 C 2.946432 4.422343 3.433798 2.749161 3.303390 18 H 3.552069 5.064507 4.350313 2.561762 2.751970 19 C 2.385057 4.589043 3.300994 3.790346 4.464902 20 C 3.303043 3.995360 2.384827 4.200741 5.056297 21 O 2.711879 4.364622 2.710254 4.535238 5.373819 22 O 2.642410 5.319116 4.141679 4.501363 5.074740 23 O 4.144217 4.283292 2.643237 5.163690 6.061654 11 12 13 14 15 11 C 0.000000 12 H 1.099951 0.000000 13 H 2.146719 2.512102 0.000000 14 H 3.424410 4.305333 4.941278 0.000000 15 C 2.748972 3.303091 2.801565 3.816912 0.000000 16 H 2.561580 2.751557 2.537729 4.478132 1.090511 17 C 3.084793 3.778323 3.816549 2.801816 1.359560 18 H 3.245352 3.793616 4.478131 2.537278 2.221534 19 C 4.200540 5.056219 4.558277 3.087884 2.307255 20 C 3.790025 4.464316 3.086948 4.559286 1.492643 21 O 4.534909 5.373395 4.200836 4.202098 2.353074 22 O 5.163460 6.061649 5.674732 3.202103 3.511155 23 O 4.501032 5.073949 3.201199 5.675909 2.507273 16 17 18 19 20 16 H 0.000000 17 C 2.221536 0.000000 18 H 2.755308 1.090510 0.000000 19 C 3.376879 1.492639 2.264948 0.000000 20 C 2.264947 2.307260 3.376875 2.276810 0.000000 21 O 3.376535 2.353075 3.376530 1.410317 1.410316 22 O 4.564571 2.507275 2.931022 1.218293 3.406202 23 O 2.931004 3.511156 4.564555 3.406204 1.218292 21 22 23 21 O 0.000000 22 O 2.239035 0.000000 23 O 2.239040 4.443930 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1917375 0.8549858 0.6637083 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6478325777 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.686285124190E-01 A.U. after 12 cycles Convg = 0.8933D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.84D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.90D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.71D-05 Max=3.58D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.80D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.58D-08 Max=2.98D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.80D-09 Max=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.62 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 0.001915463 0.000050239 0.001780902 2 6 0.010130189 0.002197755 0.006541443 3 6 0.010128845 -0.002203763 0.006545749 4 6 0.001919919 -0.000051335 0.001782359 5 1 -0.000529300 -0.000027728 0.000629946 6 1 0.000002773 -0.000067510 -0.000580010 7 1 -0.000528652 0.000029484 0.000629718 8 1 0.000003706 0.000066467 -0.000579775 9 6 -0.000148354 0.000508287 0.000001373 10 1 -0.000318923 -0.000070986 -0.000264581 11 6 -0.000148177 -0.000509684 0.000002315 12 1 -0.000318685 0.000070947 -0.000264611 13 1 0.001366583 -0.000282930 0.000921494 14 1 0.001367097 0.000282237 0.000921095 15 6 -0.008694653 0.000421731 -0.008495919 16 1 -0.000114855 -0.000029475 0.000013676 17 6 -0.008694306 -0.000416609 -0.008493281 18 1 -0.000114433 0.000029817 0.000014375 19 6 -0.003810767 -0.000161891 -0.002666510 20 6 -0.003809284 0.000164207 -0.002667417 21 8 -0.000139254 0.000000296 0.002785076 22 8 0.000266248 0.000357278 0.000719878 23 8 0.000268819 -0.000356834 0.000722707 ------------------------------------------------------------------- Cartesian Forces: Max 0.010130189 RMS 0.003118906 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 2.12358 # 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 1.041505 0.761665 1.457192 2 6 0 1.577436 1.392100 0.225414 3 6 0 1.575785 -1.392892 0.226766 4 6 0 1.040386 -0.760627 1.457840 5 1 0 1.695100 1.120485 2.303527 6 1 0 0.009189 1.145659 1.681777 7 1 0 1.693166 -1.119683 2.304702 8 1 0 0.007435 -1.142913 1.682424 9 6 0 2.360542 0.719747 -0.646646 10 1 0 2.909448 1.234053 -1.449252 11 6 0 2.359732 -0.722306 -0.645902 12 1 0 2.908137 -1.238055 -1.447926 13 1 0 1.400206 -2.476254 0.131626 14 1 0 1.403064 2.475560 0.129203 15 6 0 -0.345747 -0.679223 -1.209421 16 1 0 0.192997 -1.379377 -1.848590 17 6 0 -0.345268 0.678816 -1.209643 18 1 0 0.193934 1.378377 -1.849075 19 6 0 -1.390424 1.138494 -0.247471 20 6 0 -1.391313 -1.137851 -0.247187 21 8 0 -2.016268 0.000634 0.302801 22 8 0 -1.813781 2.222889 0.111498 23 8 0 -1.815583 -2.221829 0.111960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483896 0.000000 3 C 2.538015 2.784992 0.000000 4 C 1.522292 2.538017 1.483899 0.000000 5 H 1.127928 2.099089 3.262550 2.163889 0.000000 6 H 1.124084 2.154327 3.318964 2.178862 1.797082 7 H 2.163887 3.262804 2.099104 1.127926 2.240170 8 H 2.178864 3.318746 2.154334 1.124086 2.890840 9 C 2.483496 1.351222 2.417009 2.891917 3.050725 10 H 3.487088 2.145633 3.389474 3.990405 3.945996 11 C 2.891867 2.417000 1.351225 2.483521 3.540726 12 H 3.990351 3.389475 2.145630 3.487106 4.594297 13 H 3.517088 3.873547 1.101614 2.198111 4.211964 14 H 2.198117 1.101612 3.873535 3.517061 2.578604 15 C 3.333384 3.169820 2.502847 3.007037 4.443513 16 H 4.028923 3.728170 2.493871 3.468920 5.074022 17 C 3.006994 2.502988 3.169493 3.332791 4.086629 18 H 3.468445 2.493546 3.728078 4.028338 4.423134 19 C 2.993686 3.015979 3.928259 3.524710 4.003545 20 C 3.525858 3.929055 3.015518 2.993756 4.596974 21 O 3.355854 3.854461 3.853640 3.355110 4.362479 22 O 3.478322 3.493357 4.957451 4.342841 4.281651 23 O 4.344403 4.958420 3.493093 3.478946 5.319673 6 7 8 9 10 6 H 0.000000 7 H 2.890604 0.000000 8 H 2.288574 1.797070 0.000000 9 C 3.336437 3.541094 3.798840 0.000000 10 H 4.268801 4.594735 4.886619 1.099993 0.000000 11 C 3.799005 3.050948 3.336363 1.442053 2.185154 12 H 4.886822 3.946186 4.268749 2.185154 2.472108 13 H 4.178056 2.578442 2.474385 3.426715 4.306201 14 H 2.474270 4.212212 4.177754 2.145130 2.510389 15 C 3.437325 4.086591 2.950002 3.098037 3.783443 16 H 4.344317 4.423549 3.543785 3.247960 3.790593 17 C 2.950236 4.443020 3.436153 2.764063 3.310419 18 H 3.543332 5.073644 4.343176 2.563946 2.748583 19 C 2.383478 4.595811 3.298988 3.795318 4.465682 20 C 3.301020 4.003308 2.383259 4.205550 5.056425 21 O 2.704650 4.361492 2.703041 4.535971 5.371563 22 O 2.636175 5.318046 4.136818 4.501021 5.071748 23 O 4.139335 4.281841 2.637008 5.164143 6.058583 11 12 13 14 15 11 C 0.000000 12 H 1.099994 0.000000 13 H 2.145128 2.510374 0.000000 14 H 3.426711 4.306218 4.951815 0.000000 15 C 2.763879 3.310127 2.841844 3.847455 0.000000 16 H 2.563775 2.748179 2.565492 4.498496 1.090412 17 C 3.098059 3.783624 3.847095 2.842088 1.358039 18 H 3.248257 3.791244 4.498494 2.565032 2.221291 19 C 4.205353 5.056353 4.582328 3.119809 2.306684 20 C 3.794996 4.465096 3.118878 4.583335 1.493131 21 O 4.535642 5.371141 4.223336 4.224598 2.353648 22 O 5.163917 6.058584 5.693159 3.226802 3.510300 23 O 4.500687 5.070955 3.225898 5.694335 2.507209 16 17 18 19 20 16 H 0.000000 17 C 2.221292 0.000000 18 H 2.757755 1.090412 0.000000 19 C 3.377941 1.493129 2.265584 0.000000 20 C 2.265582 2.306688 3.377937 2.276345 0.000000 21 O 3.378427 2.353648 3.378422 1.410391 1.410392 22 O 4.565679 2.507211 2.930523 1.218196 3.406128 23 O 2.930508 3.510299 4.565666 3.406130 1.218195 21 22 23 21 O 0.000000 22 O 2.239646 0.000000 23 O 2.239651 4.444718 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1877877 0.8506274 0.6617896 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1606103421 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.706361963039E-01 A.U. after 12 cycles Convg = 0.7672D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.09D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.25D-05 Max=3.42D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.75D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.23D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.43D-08 Max=2.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.38D-09 Max=3.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.88 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 0.002017460 0.000038547 0.001821010 2 6 0.009098000 0.001731057 0.005888201 3 6 0.009096590 -0.001736421 0.005891377 4 6 0.002021418 -0.000039405 0.001822109 5 1 -0.000462283 -0.000011857 0.000564513 6 1 0.000036808 -0.000067339 -0.000517503 7 1 -0.000461644 0.000013425 0.000564271 8 1 0.000037649 0.000066387 -0.000517245 9 6 -0.000082996 0.000362365 -0.000043426 10 1 -0.000250082 -0.000048742 -0.000205414 11 6 -0.000082978 -0.000363733 -0.000042975 12 1 -0.000249933 0.000048707 -0.000205465 13 1 0.001308020 -0.000228410 0.000875238 14 1 0.001308446 0.000227730 0.000874885 15 6 -0.007861397 0.000303819 -0.007528132 16 1 -0.000185376 -0.000014401 -0.000073785 17 6 -0.007861126 -0.000299014 -0.007526066 18 1 -0.000185030 0.000014735 -0.000073177 19 6 -0.003652074 -0.000120091 -0.002605392 20 6 -0.003650768 0.000122199 -0.002606015 21 8 -0.000139424 0.000000149 0.002353668 22 8 0.000099072 0.000277218 0.000643235 23 8 0.000101648 -0.000276927 0.000646086 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098000 RMS 0.002815296 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 2.38909 # 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 1.045021 0.761662 1.460264 2 6 0 1.592218 1.394689 0.234955 3 6 0 1.590565 -1.395490 0.236312 4 6 0 1.043908 -0.760626 1.460915 5 1 0 1.687067 1.120658 2.315170 6 1 0 0.009391 1.144559 1.672103 7 1 0 1.685144 -1.119827 2.316340 8 1 0 0.007654 -1.141830 1.672756 9 6 0 2.360449 0.720335 -0.646735 10 1 0 2.905030 1.233313 -1.453177 11 6 0 2.359639 -0.722896 -0.645991 12 1 0 2.903721 -1.237316 -1.451852 13 1 0 1.425800 -2.481230 0.148718 14 1 0 1.428667 2.480524 0.146287 15 6 0 -0.358576 -0.678598 -1.221537 16 1 0 0.189371 -1.380217 -1.851096 17 6 0 -0.358096 0.678199 -1.221756 18 1 0 0.190316 1.379225 -1.851570 19 6 0 -1.396461 1.138300 -0.251816 20 6 0 -1.397347 -1.137654 -0.251534 21 8 0 -2.016503 0.000634 0.305552 22 8 0 -1.813787 2.223230 0.112275 23 8 0 -1.815585 -2.222170 0.112741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483755 0.000000 3 C 2.539485 2.790180 0.000000 4 C 1.522289 2.539488 1.483758 0.000000 5 H 1.127814 2.100329 3.265267 2.163940 0.000000 6 H 1.124284 2.152510 3.318652 2.178200 1.796859 7 H 2.163938 3.265515 2.100345 1.127813 2.240487 8 H 2.178202 3.318440 2.152515 1.124285 2.889979 9 C 2.484251 1.349930 2.418514 2.892872 3.063753 10 H 3.488585 2.144600 3.390103 3.991428 3.961889 11 C 2.892826 2.418505 1.349932 2.484275 3.552396 12 H 3.991378 3.390105 2.144597 3.488602 4.607683 13 H 3.518735 3.880449 1.101659 2.197312 4.211339 14 H 2.197318 1.101657 3.880438 3.518712 2.572948 15 C 3.352088 3.197732 2.537402 3.028075 4.464334 16 H 4.035454 3.744288 2.514130 3.476139 5.084805 17 C 3.028026 2.537537 3.197410 3.351501 4.109539 18 H 3.475651 2.513793 3.744194 4.034865 4.434957 19 C 3.005646 3.038895 3.947238 3.534794 4.012216 20 C 3.535933 3.948029 3.038436 3.005721 4.604515 21 O 3.359383 3.869268 3.868449 3.358645 4.359983 22 O 3.482246 3.507477 4.969923 4.346107 4.280699 23 O 4.347660 4.970888 3.507211 3.482871 5.319189 6 7 8 9 10 6 H 0.000000 7 H 2.889746 0.000000 8 H 2.286389 1.796847 0.000000 9 C 3.329332 3.552752 3.792537 0.000000 10 H 4.261452 4.608107 4.879298 1.100029 0.000000 11 C 3.792705 3.063968 3.329253 1.443231 2.185350 12 H 4.879505 3.962070 4.261396 2.185350 2.470630 13 H 4.180103 2.572793 2.475444 3.428751 4.307206 14 H 2.475331 4.211584 4.179812 2.143681 2.508678 15 C 3.439834 4.109507 2.953919 3.111352 3.789484 16 H 4.338182 4.435387 3.536577 3.252135 3.789945 17 C 2.954143 4.463838 3.438674 2.779013 3.318087 18 H 3.536110 5.084412 4.337044 2.568120 2.747668 19 C 2.382840 4.603352 3.297651 3.800661 4.467116 20 C 3.299665 4.011988 2.382632 4.210622 5.057260 21 O 2.698198 4.359001 2.696605 4.536797 5.369741 22 O 2.630699 5.317560 4.132357 4.501003 5.069301 23 O 4.134854 4.280901 2.631536 5.164726 6.056127 11 12 13 14 15 11 C 0.000000 12 H 1.100030 0.000000 13 H 2.143678 2.508664 0.000000 14 H 3.428747 4.307222 4.961755 0.000000 15 C 2.778833 3.317800 2.882894 3.878819 0.000000 16 H 2.567959 2.747273 2.596197 4.520035 1.090348 17 C 3.111376 3.789669 3.878463 2.883130 1.356797 18 H 3.252429 3.790597 4.520031 2.595728 2.221004 19 C 4.210429 5.057193 4.607231 3.152998 2.306227 20 C 3.800338 4.466529 3.152072 4.608235 1.493547 21 O 4.536469 5.369320 4.246610 4.247872 2.354162 22 O 5.164504 6.056133 5.712109 3.252824 3.509601 23 O 4.500666 5.068505 3.251920 5.713285 2.507147 16 17 18 19 20 16 H 0.000000 17 C 2.221006 0.000000 18 H 2.759442 1.090348 0.000000 19 C 3.378681 1.493545 2.266080 0.000000 20 C 2.266078 2.306229 3.378678 2.275954 0.000000 21 O 3.379906 2.354162 3.379902 1.410459 1.410460 22 O 4.566432 2.507149 2.930096 1.218112 3.406071 23 O 2.930084 3.509600 4.566421 3.406071 1.218111 21 22 23 21 O 0.000000 22 O 2.240175 0.000000 23 O 2.240179 4.445400 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1839065 0.8461107 0.6598091 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6630383411 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.724544928322E-01 A.U. after 12 cycles Convg = 0.6485D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.04D-03 Max=6.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.73D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.81D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.16D-06 Max=6.34D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.04D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.59D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.26D-08 Max=1.98D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-09 Max=2.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.25 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 0.002093164 0.000029827 0.001818531 2 6 0.008184826 0.001359058 0.005297619 3 6 0.008183478 -0.001363874 0.005299972 4 6 0.002096672 -0.000030549 0.001819383 5 1 -0.000391749 -0.000002832 0.000500747 6 1 0.000068047 -0.000063449 -0.000452573 7 1 -0.000391131 0.000004207 0.000500511 8 1 0.000068789 0.000062581 -0.000452304 9 6 -0.000027604 0.000265079 -0.000047823 10 1 -0.000198425 -0.000033128 -0.000160581 11 6 -0.000027745 -0.000266364 -0.000047735 12 1 -0.000198351 0.000033101 -0.000160655 13 1 0.001223968 -0.000175948 0.000814188 14 1 0.001224310 0.000175301 0.000813888 15 6 -0.007123644 0.000223897 -0.006681068 16 1 -0.000232647 -0.000003871 -0.000135681 17 6 -0.007123370 -0.000219427 -0.006679365 18 1 -0.000232354 0.000004193 -0.000135147 19 6 -0.003426429 -0.000083543 -0.002455173 20 6 -0.003425269 0.000085452 -0.002455563 21 8 -0.000194565 0.000000066 0.001906518 22 8 -0.000076292 0.000203378 0.000544746 23 8 -0.000073679 -0.000203154 0.000547566 ------------------------------------------------------------------- Cartesian Forces: Max 0.008184826 RMS 0.002542415 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 2.65460 # 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 1.049034 0.761648 1.463628 2 6 0 1.606908 1.396925 0.244453 3 6 0 1.605253 -1.397735 0.245814 4 6 0 1.047928 -0.760612 1.464280 5 1 0 1.679728 1.120981 2.326631 6 1 0 0.010281 1.143454 1.662839 7 1 0 1.677817 -1.120120 2.327795 8 1 0 0.008559 -1.140742 1.663497 9 6 0 2.360464 0.720805 -0.646831 10 1 0 2.901122 1.232761 -1.456595 11 6 0 2.359654 -0.723368 -0.646087 12 1 0 2.899814 -1.236764 -1.455272 13 1 0 1.452010 -2.485817 0.166140 14 1 0 1.454885 2.485098 0.163701 15 6 0 -0.371424 -0.678077 -1.233444 16 1 0 0.184334 -1.380746 -1.854869 17 6 0 -0.370944 0.677685 -1.233660 18 1 0 0.185286 1.379761 -1.855333 19 6 0 -1.402666 1.138143 -0.256286 20 6 0 -1.403550 -1.137494 -0.256004 21 8 0 -2.016870 0.000634 0.307971 22 8 0 -1.814039 2.223511 0.112987 23 8 0 -1.815834 -2.222451 0.113457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483641 0.000000 3 C 2.540745 2.794661 0.000000 4 C 1.522261 2.540749 1.483643 0.000000 5 H 1.127683 2.101645 3.267916 2.164073 0.000000 6 H 1.124487 2.150648 3.318063 2.177523 1.796713 7 H 2.164071 3.268159 2.101661 1.127681 2.241102 8 H 2.177526 3.317855 2.150652 1.124488 2.889280 9 C 2.485067 1.348841 2.419787 2.893810 3.076527 10 H 3.489969 2.143713 3.390720 3.992415 3.977071 11 C 2.893768 2.419779 1.348843 2.485088 3.563842 12 H 3.992370 3.390721 2.143710 3.489984 4.620645 13 H 3.520212 3.886620 1.101706 2.196539 4.210531 14 H 2.196544 1.101704 3.886611 3.520193 2.567028 15 C 3.371159 3.225464 2.571647 3.049441 4.485306 16 H 4.043511 3.761161 2.536172 3.485271 5.097037 17 C 3.049386 2.571775 3.225146 3.370576 4.132486 18 H 3.484771 2.535825 3.761065 4.042917 4.448499 19 C 3.018391 3.061902 3.966152 3.545565 4.021555 20 C 3.546695 3.966938 3.061445 3.018470 4.612734 21 O 3.363697 3.883997 3.883179 3.362965 4.358325 22 O 3.486899 3.521847 4.982231 4.349924 4.280444 23 O 4.351468 4.983193 3.521578 3.487525 5.319363 6 7 8 9 10 6 H 0.000000 7 H 2.889051 0.000000 8 H 2.284197 1.796702 0.000000 9 C 3.322133 3.564185 3.786084 0.000000 10 H 4.253917 4.621053 4.871900 1.100058 0.000000 11 C 3.786254 3.076733 3.322051 1.444173 2.185532 12 H 4.872110 3.977245 4.253857 2.185532 2.469526 13 H 4.182141 2.566880 2.476865 3.430545 4.308250 14 H 2.476753 4.210772 4.181861 2.142374 2.507052 15 C 3.442693 4.132459 2.958161 3.124772 3.796137 16 H 4.333146 4.448943 3.530921 3.257516 3.790776 17 C 2.958375 4.484807 3.441543 2.794068 3.326293 18 H 3.530440 5.096628 4.332012 2.574121 2.748885 19 C 2.383167 4.611572 3.297035 3.806290 4.469037 20 C 3.299030 4.021336 2.382970 4.215901 5.058629 21 O 2.692777 4.357349 2.691199 4.537768 5.368284 22 O 2.626158 5.317735 4.128455 4.501324 5.067338 23 O 4.130932 4.280657 2.627000 5.165487 6.054191 11 12 13 14 15 11 C 0.000000 12 H 1.100059 0.000000 13 H 2.142372 2.507039 0.000000 14 H 3.430542 4.308266 4.970917 0.000000 15 C 2.793891 3.326010 2.924324 3.910639 0.000000 16 H 2.573969 2.748498 2.629194 4.542431 1.090312 17 C 3.124797 3.796326 3.910288 2.924553 1.355763 18 H 3.257806 3.791427 4.542426 2.628717 2.220669 19 C 4.215711 5.058566 4.632570 3.186891 2.305852 20 C 3.805965 4.468450 3.185970 4.633570 1.493900 21 O 4.537440 5.367864 4.270326 4.271587 2.354591 22 O 5.165268 6.054201 5.731289 3.279766 3.509021 23 O 4.500983 5.066540 3.278863 5.732464 2.507100 16 17 18 19 20 16 H 0.000000 17 C 2.220670 0.000000 18 H 2.760507 1.090311 0.000000 19 C 3.379177 1.493898 2.266478 0.000000 20 C 2.266477 2.305854 3.379175 2.275637 0.000000 21 O 3.381033 2.354590 3.381030 1.410517 1.410519 22 O 4.566905 2.507102 2.929761 1.218037 3.406025 23 O 2.929751 3.509020 4.566896 3.406025 1.218036 21 22 23 21 O 0.000000 22 O 2.240612 0.000000 23 O 2.240615 4.445962 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1801041 0.8414393 0.6577598 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1558619415 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.741012644154E-01 A.U. after 12 cycles Convg = 0.5751D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.20D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=3.15D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.78D-06 Max=5.90D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.14D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002151651 0.000024350 0.001790198 2 6 0.007382594 0.001069064 0.004769250 3 6 0.007381400 -0.001073418 0.004771030 4 6 0.002154750 -0.000025027 0.001790891 5 1 -0.000323197 0.000001775 0.000442526 6 1 0.000095136 -0.000057922 -0.000390017 7 1 -0.000322614 -0.000000584 0.000442314 8 1 0.000095783 0.000057133 -0.000389749 9 6 0.000023864 0.000199746 -0.000022731 10 1 -0.000160753 -0.000022846 -0.000127100 11 6 0.000023573 -0.000200915 -0.000022894 12 1 -0.000160743 0.000022828 -0.000127196 13 1 0.001128145 -0.000129851 0.000746320 14 1 0.001128415 0.000129252 0.000746074 15 6 -0.006476660 0.000167756 -0.005949925 16 1 -0.000264843 0.000002859 -0.000180227 17 6 -0.006476336 -0.000163622 -0.005948452 18 1 -0.000264590 -0.000002555 -0.000179757 19 6 -0.003171163 -0.000054708 -0.002260485 20 6 -0.003170135 0.000056434 -0.002260708 21 8 -0.000285709 0.000000032 0.001482554 22 8 -0.000245615 0.000139108 0.000437665 23 8 -0.000242951 -0.000138889 0.000440415 ------------------------------------------------------------------- Cartesian Forces: Max 0.007382594 RMS 0.002301097 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 2.92011 # 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 1.053569 0.761625 1.467265 2 6 0 1.621523 1.398859 0.253899 3 6 0 1.619866 -1.399677 0.255263 4 6 0 1.052469 -0.760592 1.467918 5 1 0 1.673223 1.121393 2.337862 6 1 0 0.011908 1.142371 1.654094 7 1 0 1.671324 -1.120505 2.339021 8 1 0 0.010202 -1.139676 1.654758 9 6 0 2.360599 0.721186 -0.646881 10 1 0 2.897598 1.232340 -1.459613 11 6 0 2.359789 -0.723751 -0.646137 12 1 0 2.896290 -1.236344 -1.458292 13 1 0 1.478483 -2.489970 0.183656 14 1 0 1.481366 2.489237 0.181210 15 6 0 -0.384317 -0.677636 -1.245171 16 1 0 0.177981 -1.381024 -1.859833 17 6 0 -0.383836 0.677252 -1.245384 18 1 0 0.178940 1.380047 -1.860286 19 6 0 -1.408969 1.138020 -0.260790 20 6 0 -1.409851 -1.137367 -0.260509 21 8 0 -2.017432 0.000634 0.310009 22 8 0 -1.814569 2.223730 0.113604 23 8 0 -1.816360 -2.222669 0.114078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483542 0.000000 3 C 2.541824 2.798537 0.000000 4 C 1.522217 2.541829 1.483544 0.000000 5 H 1.127539 2.102989 3.270453 2.164256 0.000000 6 H 1.124691 2.148766 3.317268 2.176855 1.796648 7 H 2.164254 3.270689 2.103005 1.127537 2.241900 8 H 2.176858 3.317065 2.148768 1.124693 2.888720 9 C 2.485875 1.347917 2.420870 2.894692 3.088906 10 H 3.491222 2.142947 3.391300 3.993334 3.991519 11 C 2.894654 2.420863 1.347918 2.485894 3.574938 12 H 3.993293 3.391302 2.142944 3.491235 4.633099 13 H 3.521516 3.892093 1.101751 2.195807 4.209569 14 H 2.195812 1.101749 3.892084 3.521499 2.561045 15 C 3.390619 3.253066 2.605647 3.071170 4.506451 16 H 4.053046 3.778813 2.559885 3.496225 5.110624 17 C 3.071110 2.605769 3.252753 3.390041 4.155527 18 H 3.495714 2.559527 3.778715 4.052447 4.463657 19 C 3.031821 3.084935 3.984979 3.556941 4.031522 20 C 3.558063 3.985761 3.084479 3.031903 4.621566 21 O 3.368886 3.898740 3.897923 3.368161 4.357662 22 O 3.492329 3.536499 4.994446 4.354336 4.281023 23 O 4.355872 4.995404 3.536226 3.492954 5.320259 6 7 8 9 10 6 H 0.000000 7 H 2.888494 0.000000 8 H 2.282048 1.796638 0.000000 9 C 3.314850 3.575267 3.779512 0.000000 10 H 4.246231 4.633492 4.864445 1.100082 0.000000 11 C 3.779685 3.089104 3.314765 1.444938 2.185698 12 H 4.864658 3.991685 4.246167 2.185698 2.468685 13 H 4.184129 2.560902 2.478566 3.432119 4.309270 14 H 2.478455 4.209806 4.183859 2.141212 2.505555 15 C 3.446035 4.155505 2.962890 3.138347 3.803283 16 H 4.329294 4.464114 3.526861 3.264102 3.792910 17 C 2.963094 4.505949 3.444898 2.809282 3.334941 18 H 3.526366 5.110201 4.328165 2.581877 2.751992 19 C 2.384468 4.620406 3.297161 3.812146 4.471308 20 C 3.299138 4.031312 2.384283 4.221350 5.060384 21 O 2.688559 4.356692 2.686998 4.538942 5.367140 22 O 2.622683 5.318631 4.125220 4.502000 5.065806 23 O 4.127676 4.281247 2.623528 5.166462 6.052685 11 12 13 14 15 11 C 0.000000 12 H 1.100083 0.000000 13 H 2.141211 2.505543 0.000000 14 H 3.432116 4.309284 4.979208 0.000000 15 C 2.809108 3.334660 2.965827 3.942641 0.000000 16 H 2.581734 2.751612 2.664003 4.565478 1.090295 17 C 3.138373 3.803473 3.942295 2.966048 1.354888 18 H 3.264388 3.793559 4.565473 2.663517 2.220289 19 C 4.221163 5.060323 4.658028 3.221053 2.305542 20 C 3.811819 4.470719 3.220138 4.659024 1.494200 21 O 4.538613 5.366719 4.294240 4.295500 2.354931 22 O 5.166248 6.052699 5.750484 3.307303 3.508534 23 O 4.501655 5.065003 3.306400 5.751657 2.507077 16 17 18 19 20 16 H 0.000000 17 C 2.220290 0.000000 18 H 2.761072 1.090295 0.000000 19 C 3.379487 1.494198 2.266808 0.000000 20 C 2.266807 2.305543 3.379486 2.275388 0.000000 21 O 3.381868 2.354930 3.381866 1.410563 1.410565 22 O 4.567161 2.507078 2.929526 1.217969 3.405985 23 O 2.929520 3.508533 4.567155 3.405984 1.217968 21 22 23 21 O 0.000000 22 O 2.240956 0.000000 23 O 2.240959 4.446399 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1763854 0.8366161 0.6556352 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6392954801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.755951892822E-01 A.U. after 12 cycles Convg = 0.4771D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.62D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.72D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.32D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.37D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.26 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 0.002196443 0.000021294 0.001747562 2 6 0.006677358 0.000844070 0.004297788 3 6 0.006676369 -0.000848023 0.004299183 4 6 0.002199171 -0.000021984 0.001748163 5 1 -0.000259714 0.000003988 0.000391198 6 1 0.000117564 -0.000052145 -0.000332329 7 1 -0.000259177 -0.000002964 0.000391017 8 1 0.000118124 0.000051425 -0.000332073 9 6 0.000074522 0.000155187 0.000021274 10 1 -0.000133192 -0.000016362 -0.000101806 11 6 0.000074116 -0.000156228 0.000020948 12 1 -0.000133231 0.000016355 -0.000101918 13 1 0.001029722 -0.000091609 0.000677202 14 1 0.001029929 0.000091057 0.000677004 15 6 -0.005910675 0.000127173 -0.005321581 16 1 -0.000287176 0.000006604 -0.000212812 17 6 -0.005910276 -0.000123366 -0.005320238 18 1 -0.000286949 -0.000006316 -0.000212393 19 6 -0.002913238 -0.000033706 -0.002053743 20 6 -0.002912340 0.000035277 -0.002053859 21 8 -0.000393053 0.000000024 0.001105632 22 8 -0.000398504 0.000085677 0.000331561 23 8 -0.000395794 -0.000085430 0.000334218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677358 RMS 0.002089653 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 3.18563 # 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 1.058642 0.761600 1.471160 2 6 0 1.636060 1.400534 0.263278 3 6 0 1.634401 -1.401361 0.264645 4 6 0 1.057548 -0.760568 1.471814 5 1 0 1.667649 1.121861 2.348841 6 1 0 0.014299 1.141320 1.645946 7 1 0 1.665762 -1.120946 2.349994 8 1 0 0.012608 -1.138640 1.646617 9 6 0 2.360876 0.721499 -0.646836 10 1 0 2.894369 1.232008 -1.462303 11 6 0 2.360064 -0.724066 -0.646093 12 1 0 2.893059 -1.236012 -1.460986 13 1 0 1.504946 -2.493672 0.201075 14 1 0 1.507835 2.492926 0.198623 15 6 0 -0.397269 -0.677258 -1.256739 16 1 0 0.170374 -1.381108 -1.865934 17 6 0 -0.396787 0.676883 -1.256949 18 1 0 0.171340 1.380139 -1.866378 19 6 0 -1.415322 1.137926 -0.265273 20 6 0 -1.416202 -1.137270 -0.264992 21 8 0 -2.018235 0.000634 0.311653 22 8 0 -1.815394 2.223887 0.114106 23 8 0 -1.817180 -2.222825 0.114584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483451 0.000000 3 C 2.542750 2.801896 0.000000 4 C 1.522168 2.542754 1.483453 0.000000 5 H 1.127387 2.104336 3.272862 2.164471 0.000000 6 H 1.124896 2.146876 3.316316 2.176205 1.796665 7 H 2.164468 3.273092 2.104352 1.127385 2.242808 8 H 2.176209 3.316117 2.146877 1.124898 2.888277 9 C 2.486629 1.347128 2.421796 2.895490 3.100795 10 H 3.492332 2.142282 3.391829 3.994160 4.005221 11 C 2.895455 2.421789 1.347129 2.486646 3.585598 12 H 3.994123 3.391830 2.142280 3.492344 4.644994 13 H 3.522655 3.896910 1.101791 2.195130 4.208497 14 H 2.195134 1.101790 3.896902 3.522640 2.555151 15 C 3.410487 3.280564 2.639435 3.093289 4.527794 16 H 4.064039 3.797277 2.585179 3.508947 5.125525 17 C 3.093224 2.639551 3.280255 3.409913 4.178711 18 H 3.508426 2.584812 3.797176 4.063436 4.480370 19 C 3.045869 3.107935 4.003698 3.568870 4.042098 20 C 3.569983 4.004475 3.107480 3.045954 4.630975 21 O 3.375011 3.913557 3.912741 3.374292 4.358098 22 O 3.498566 3.551436 5.006612 4.359374 4.282533 23 O 4.360900 5.007566 3.551159 3.499191 5.321923 6 7 8 9 10 6 H 0.000000 7 H 2.888055 0.000000 8 H 2.279961 1.796656 0.000000 9 C 3.307495 3.585913 3.772851 0.000000 10 H 4.238425 4.645372 4.856944 1.100101 0.000000 11 C 3.773026 3.100984 3.307406 1.445566 2.185843 12 H 4.857160 4.005379 4.238358 2.185843 2.468021 13 H 4.186030 2.555013 2.480479 3.433496 4.310222 14 H 2.480370 4.208730 4.185769 2.140194 2.504210 15 C 3.449956 4.178694 2.968223 3.152121 3.810831 16 H 4.326697 4.480839 3.524443 3.271919 3.796240 17 C 2.968416 4.527289 3.448830 2.824701 3.343956 18 H 3.523935 5.125087 4.325572 2.591362 2.756829 19 C 2.386752 4.629817 3.298039 3.818202 4.473832 20 C 3.299998 4.041895 2.386576 4.226954 5.062416 21 O 2.685646 4.357134 2.684101 4.540369 5.366272 22 O 2.620355 5.320296 4.122714 4.503047 5.064658 23 O 4.125149 4.282766 2.621203 5.167684 6.051541 11 12 13 14 15 11 C 0.000000 12 H 1.100102 0.000000 13 H 2.140193 2.504199 0.000000 14 H 3.433493 4.310235 4.986599 0.000000 15 C 2.824529 3.343678 3.007158 3.974615 0.000000 16 H 2.591227 2.756456 2.700261 4.589045 1.090294 17 C 3.152147 3.811022 3.974273 3.007372 1.354142 18 H 3.272199 3.796886 4.589039 2.699767 2.219878 19 C 4.226769 5.062357 4.683369 3.255160 2.305284 20 C 3.817873 4.473241 3.254251 4.684362 1.494456 21 O 4.540040 5.365850 4.318170 4.319428 2.355190 22 O 5.167473 6.051557 5.769539 3.335172 3.508125 23 O 4.502696 5.063850 3.334270 5.770710 2.507081 16 17 18 19 20 16 H 0.000000 17 C 2.219879 0.000000 18 H 2.761247 1.090294 0.000000 19 C 3.379657 1.494455 2.267091 0.000000 20 C 2.267090 2.305285 3.379656 2.275196 0.000000 21 O 3.382470 2.355189 3.382468 1.410595 1.410598 22 O 4.567255 2.507081 2.929392 1.217907 3.405942 23 O 2.929388 3.508124 4.567251 3.405941 1.217905 21 22 23 21 O 0.000000 22 O 2.241210 0.000000 23 O 2.241212 4.446713 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1727525 0.8316462 0.6534302 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.1134587361 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.769542890086E-01 A.U. after 12 cycles Convg = 0.4396D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.97D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.79D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=4.23D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.35D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.87 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 0.002227469 0.000019593 0.001697535 2 6 0.006054773 0.000668218 0.003876885 3 6 0.006054014 -0.000671819 0.003878022 4 6 0.002229867 -0.000020335 0.001698086 5 1 -0.000202719 0.000005076 0.000346724 6 1 0.000135322 -0.000046782 -0.000280435 7 1 -0.000202234 -0.000004201 0.000346576 8 1 0.000135805 0.000046126 -0.000280199 9 6 0.000126042 0.000124103 0.000075363 10 1 -0.000112334 -0.000012348 -0.000082104 11 6 0.000125568 -0.000125018 0.000074961 12 1 -0.000112408 0.000012349 -0.000082225 13 1 0.000934127 -0.000061065 0.000610280 14 1 0.000934279 0.000060560 0.000610120 15 6 -0.005415373 0.000097199 -0.004781610 16 1 -0.000302694 0.000008170 -0.000236530 17 6 -0.005414892 -0.000093695 -0.004780352 18 1 -0.000302489 -0.000007897 -0.000236159 19 6 -0.002669167 -0.000019413 -0.001854703 20 6 -0.002668398 0.000020845 -0.001854764 21 8 -0.000499932 0.000000039 0.000787045 22 8 -0.000528683 0.000043141 0.000232471 23 8 -0.000525941 -0.000042845 0.000235012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054773 RMS 0.001905179 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 3.45114 # 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 1.064260 0.761574 1.475301 2 6 0 1.650503 1.401984 0.272567 3 6 0 1.648842 -1.402819 0.273936 4 6 0 1.063172 -0.760544 1.475956 5 1 0 1.663067 1.122364 2.359554 6 1 0 0.017453 1.140299 1.638451 7 1 0 1.661192 -1.121425 2.360702 8 1 0 0.015777 -1.137636 1.639128 9 6 0 2.361317 0.721758 -0.646657 10 1 0 2.891384 1.231733 -1.464710 11 6 0 2.360504 -0.724328 -0.645915 12 1 0 2.890072 -1.235738 -1.463396 13 1 0 1.531181 -2.496928 0.218244 14 1 0 1.534076 2.496168 0.215786 15 6 0 -0.410286 -0.676934 -1.268164 16 1 0 0.161560 -1.381045 -1.873126 17 6 0 -0.409804 0.676567 -1.268371 18 1 0 0.162533 1.380085 -1.873560 19 6 0 -1.421698 1.137854 -0.269701 20 6 0 -1.422577 -1.137194 -0.269421 21 8 0 -2.019302 0.000634 0.312910 22 8 0 -1.816516 2.223986 0.114477 23 8 0 -1.818298 -2.222924 0.114961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483366 0.000000 3 C 2.543543 2.804804 0.000000 4 C 1.522118 2.543547 1.483367 0.000000 5 H 1.127228 2.105673 3.275142 2.164708 0.000000 6 H 1.125103 2.144987 3.315234 2.175577 1.796763 7 H 2.164705 3.275365 2.105689 1.127226 2.243790 8 H 2.175582 3.315040 2.144987 1.125105 2.887937 9 C 2.487297 1.346454 2.422590 2.896185 3.112128 10 H 3.493292 2.141705 3.392295 3.994877 4.018173 11 C 2.896154 2.422584 1.346455 2.487312 3.595766 12 H 3.994844 3.392296 2.141703 3.493303 4.656300 13 H 3.523640 3.901116 1.101826 2.194517 4.207360 14 H 2.194521 1.101825 3.901109 3.523628 2.549454 15 C 3.430771 3.307960 2.673012 3.115809 4.549352 16 H 4.076475 3.816569 2.611964 3.523390 5.141708 17 C 3.115738 2.673122 3.307655 3.430201 4.202067 18 H 3.522859 2.611588 3.816466 4.075868 4.498586 19 C 3.060492 3.130853 4.022285 3.581315 4.053270 20 C 3.582420 4.023058 3.130400 3.060580 4.640938 21 O 3.382091 3.928470 3.927656 3.381378 4.359687 22 O 3.505619 3.566637 5.018750 4.365048 4.285025 23 O 4.366565 5.019698 3.566357 3.506242 5.324383 6 7 8 9 10 6 H 0.000000 7 H 2.887719 0.000000 8 H 2.277936 1.796754 0.000000 9 C 3.300090 3.596068 3.766127 0.000000 10 H 4.230537 4.656662 4.849416 1.100116 0.000000 11 C 3.766304 3.112310 3.299998 1.446086 2.185962 12 H 4.849633 4.018326 4.230467 2.185963 2.467471 13 H 4.187814 2.549321 2.482546 3.434694 4.311079 14 H 2.482439 4.207589 4.187561 2.139315 2.503028 15 C 3.454520 4.202055 2.974243 3.166132 3.818726 16 H 4.325404 4.499067 3.523695 3.280996 3.800704 17 C 2.974426 4.548843 3.453404 2.840366 3.353297 18 H 3.523175 5.141256 4.324284 2.602563 2.763295 19 C 2.390022 4.639783 3.299670 3.824452 4.476555 20 C 3.301611 4.053076 2.389857 4.232713 5.064661 21 O 2.684076 4.358728 2.682547 4.542093 5.365667 22 O 2.619220 5.322758 4.120966 4.504476 5.063865 23 O 4.123381 4.285266 2.620069 5.169177 6.050712 11 12 13 14 15 11 C 0.000000 12 H 1.100117 0.000000 13 H 2.139313 2.503018 0.000000 14 H 3.434691 4.311090 4.993098 0.000000 15 C 2.840197 3.353020 3.048128 4.006398 0.000000 16 H 2.602437 2.762927 2.737679 4.613040 1.090303 17 C 3.166159 3.818916 4.006060 3.048334 1.353501 18 H 3.281271 3.801346 4.613033 2.737177 2.219449 19 C 4.232530 5.064603 4.708421 3.288969 2.305068 20 C 3.824121 4.475961 3.288066 4.709410 1.494677 21 O 4.541764 5.365243 4.341971 4.343227 2.355383 22 O 5.168970 6.050731 5.788340 3.363156 3.507779 23 O 4.504121 5.063052 3.362254 5.789508 2.507113 16 17 18 19 20 16 H 0.000000 17 C 2.219449 0.000000 18 H 2.761130 1.090303 0.000000 19 C 3.379724 1.494676 2.267339 0.000000 20 C 2.267339 2.305069 3.379724 2.275049 0.000000 21 O 3.382892 2.355381 3.382889 1.410615 1.410619 22 O 4.567232 2.507113 2.929351 1.217849 3.405892 23 O 2.929349 3.507779 4.567229 3.405890 1.217848 21 22 23 21 O 0.000000 22 O 2.241381 0.000000 23 O 2.241383 4.446910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692068 0.8265373 0.6511423 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5786039204 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.781950428316E-01 A.U. after 12 cycles Convg = 0.3696D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.58D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=3.87D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.45D-07 Max=1.57D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002243130 0.000018437 0.001643515 2 6 0.005501935 0.000528901 0.003500441 3 6 0.005501417 -0.000532195 0.003501412 4 6 0.002245231 -0.000019244 0.001644036 5 1 -0.000152598 0.000005706 0.000308450 6 1 0.000148684 -0.000042028 -0.000234390 7 1 -0.000152169 -0.000004962 0.000308336 8 1 0.000149100 0.000041429 -0.000234178 9 6 0.000179392 0.000101730 0.000133110 10 1 -0.000095632 -0.000009830 -0.000066132 11 6 0.000178894 -0.000102533 0.000132692 12 1 -0.000095726 0.000009836 -0.000066253 13 1 0.000844122 -0.000037332 0.000547378 14 1 0.000844223 0.000036872 0.000547248 15 6 -0.004981322 0.000074661 -0.004316770 16 1 -0.000313197 0.000008298 -0.000253137 17 6 -0.004980767 -0.000071435 -0.004315570 18 1 -0.000313008 -0.000008039 -0.000252806 19 6 -0.002446818 -0.000010270 -0.001673055 20 6 -0.002446171 0.000011589 -0.001673095 21 8 -0.000594480 0.000000057 0.000529054 22 8 -0.000633490 0.000010771 0.000143653 23 8 -0.000630752 -0.000010421 0.000146062 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501935 RMS 0.001744217 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 3.71665 # 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 1.070412 0.761549 1.479673 2 6 0 1.664827 1.403234 0.281741 3 6 0 1.663165 -1.404078 0.283113 4 6 0 1.069329 -0.760522 1.480330 5 1 0 1.659507 1.122893 2.369995 6 1 0 0.021351 1.139306 1.631646 7 1 0 1.657643 -1.121932 2.371139 8 1 0 0.019689 -1.136659 1.632329 9 6 0 2.361952 0.721973 -0.646313 10 1 0 2.888629 1.231495 -1.466851 11 6 0 2.361138 -0.724546 -0.645572 12 1 0 2.887313 -1.235500 -1.465541 13 1 0 1.557019 -2.499753 0.235042 14 1 0 1.559919 2.498979 0.232578 15 6 0 -0.423375 -0.676654 -1.279458 16 1 0 0.151587 -1.380881 -1.881354 17 6 0 -0.422891 0.676295 -1.279662 18 1 0 0.152566 1.379930 -1.881778 19 6 0 -1.428086 1.137799 -0.274062 20 6 0 -1.428962 -1.137136 -0.273781 21 8 0 -2.020640 0.000635 0.313812 22 8 0 -1.817928 2.224033 0.114711 23 8 0 -1.819704 -2.222971 0.115199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483283 0.000000 3 C 2.544220 2.807313 0.000000 4 C 1.522072 2.544224 1.483285 0.000000 5 H 1.127065 2.106994 3.277297 2.164964 0.000000 6 H 1.125311 2.143109 3.314045 2.174971 1.796937 7 H 2.164960 3.277514 2.107010 1.127063 2.244826 8 H 2.174976 3.313854 2.143107 1.125313 2.887687 9 C 2.487862 1.345877 2.423269 2.896770 3.122864 10 H 3.494104 2.141205 3.392695 3.995480 4.030374 11 C 2.896743 2.423263 1.345878 2.487876 3.605408 12 H 3.995450 3.392696 2.141203 3.494113 4.666997 13 H 3.524484 3.904755 1.101854 2.193971 4.206197 14 H 2.193975 1.101853 3.904749 3.524473 2.544029 15 C 3.451468 3.335245 2.706367 3.138731 4.571135 16 H 4.090324 3.836688 2.640137 3.539494 5.159135 17 C 3.138654 2.706470 3.334943 3.450902 4.225615 18 H 3.538953 2.639752 3.836582 4.089714 4.518242 19 C 3.075653 3.153645 4.040719 3.594245 4.065032 20 C 3.595341 4.041486 3.153195 3.075745 4.651443 21 O 3.390107 3.943473 3.942661 3.389400 4.362434 22 O 3.513472 3.582065 5.030860 4.371354 4.288515 23 O 4.372862 5.031804 3.581780 3.514093 5.327646 6 7 8 9 10 6 H 0.000000 7 H 2.887473 0.000000 8 H 2.275966 1.796929 0.000000 9 C 3.292670 3.605698 3.759378 0.000000 10 H 4.222613 4.667345 4.841889 1.100128 0.000000 11 C 3.759557 3.123038 3.292576 1.446520 2.186056 12 H 4.842108 4.030521 4.222539 2.186056 2.466996 13 H 4.189455 2.543900 2.484718 3.435728 4.311825 14 H 2.484611 4.206422 4.189210 2.138564 2.502007 15 C 3.459772 4.225609 2.981009 3.180421 3.826946 16 H 4.325445 4.518734 3.524629 3.291358 3.806274 17 C 2.981182 4.570623 3.458666 2.856320 3.362952 18 H 3.524098 5.158670 4.324329 2.615467 2.771324 19 C 2.394283 4.650290 3.302051 3.830909 4.479458 20 C 3.303975 4.064846 2.394127 4.238643 5.067092 21 O 2.683838 4.361481 2.682325 4.544148 5.365323 22 O 2.619289 5.326025 4.119982 4.506300 5.063412 23 O 4.122378 4.288764 2.620137 5.170961 6.050174 11 12 13 14 15 11 C 0.000000 12 H 1.100129 0.000000 13 H 2.138562 2.501999 0.000000 14 H 3.435726 4.311834 4.998733 0.000000 15 C 2.856154 3.362676 3.088585 4.037864 0.000000 16 H 2.615348 2.770963 2.776012 4.637394 1.090319 17 C 3.180446 3.827135 4.037530 3.088782 1.352949 18 H 3.291627 3.806911 4.637386 2.775502 2.219016 19 C 4.238462 5.067034 4.733056 3.322298 2.304887 20 C 3.830576 4.478861 3.321402 4.734040 1.494870 21 O 4.543818 5.364898 4.365522 4.366775 2.355522 22 O 5.170758 6.050195 5.806798 3.391067 3.507488 23 O 4.505939 5.062592 3.390166 5.807963 2.507170 16 17 18 19 20 16 H 0.000000 17 C 2.219016 0.000000 18 H 2.760811 1.090319 0.000000 19 C 3.379719 1.494869 2.267562 0.000000 20 C 2.267562 2.304888 3.379719 2.274935 0.000000 21 O 3.383180 2.355521 3.383178 1.410624 1.410627 22 O 4.567129 2.507169 2.929390 1.217796 3.405830 23 O 2.929390 3.507488 4.567128 3.405828 1.217794 21 22 23 21 O 0.000000 22 O 2.241481 0.000000 23 O 2.241482 4.447004 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1657489 0.8212999 0.6487710 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0351863495 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.793319257638E-01 A.U. after 12 cycles Convg = 0.3956D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.33D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.21D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.02D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.97D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.25 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 0.002241856 0.000017338 0.001586676 2 6 0.005007741 0.000416997 0.003162802 3 6 0.005007458 -0.000420017 0.003163667 4 6 0.002243699 -0.000018209 0.001587177 5 1 -0.000109200 0.000006137 0.000275482 6 1 0.000158033 -0.000037832 -0.000193834 7 1 -0.000108827 -0.000005507 0.000275398 8 1 0.000158392 0.000037286 -0.000193648 9 6 0.000235076 0.000084989 0.000190437 10 1 -0.000081345 -0.000008171 -0.000052654 11 6 0.000234601 -0.000085703 0.000190049 12 1 -0.000081448 0.000008182 -0.000052769 13 1 0.000760795 -0.000019321 0.000489265 14 1 0.000760852 0.000018904 0.000489157 15 6 -0.004600159 0.000057461 -0.003915518 16 1 -0.000319807 0.000007600 -0.000263770 17 6 -0.004599554 -0.000054485 -0.003914386 18 1 -0.000319629 -0.000007351 -0.000263477 19 6 -0.002248164 -0.000004805 -0.001511736 20 6 -0.002247624 0.000006019 -0.001511784 21 8 -0.000669556 0.000000086 0.000328270 22 8 -0.000712945 -0.000012644 0.000066467 23 8 -0.000710245 0.000013046 0.000068728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005007741 RMS 0.001603189 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 3.98217 # 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 1.077072 0.761528 1.484261 2 6 0 1.679004 1.404303 0.290775 3 6 0 1.677341 -1.405156 0.292150 4 6 0 1.075995 -0.760503 1.484920 5 1 0 1.656974 1.123443 2.380158 6 1 0 0.025957 1.138338 1.625557 7 1 0 1.655121 -1.122460 2.381299 8 1 0 0.024307 -1.135708 1.626246 9 6 0 2.362814 0.722154 -0.645778 10 1 0 2.886114 1.231284 -1.468727 11 6 0 2.361998 -0.724728 -0.645039 12 1 0 2.884795 -1.235289 -1.467422 13 1 0 1.582323 -2.502169 0.251371 14 1 0 1.585226 2.501381 0.248901 15 6 0 -0.436540 -0.676411 -1.290636 16 1 0 0.140503 -1.380654 -1.890552 17 6 0 -0.436055 0.676061 -1.290836 18 1 0 0.141488 1.379712 -1.890966 19 6 0 -1.434480 1.137756 -0.278349 20 6 0 -1.435355 -1.137089 -0.278069 21 8 0 -2.022234 0.000635 0.314401 22 8 0 -1.819611 2.224037 0.114805 23 8 0 -1.821380 -2.222974 0.115298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483203 0.000000 3 C 2.544792 2.809460 0.000000 4 C 1.522031 2.544796 1.483204 0.000000 5 H 1.126898 2.108291 3.279330 2.165234 0.000000 6 H 1.125520 2.141249 3.312764 2.174387 1.797182 7 H 2.165231 3.279542 2.108306 1.126897 2.245904 8 H 2.174391 3.312577 2.141247 1.125522 2.887516 9 C 2.488322 1.345383 2.423846 2.897248 3.132975 10 H 3.494774 2.140771 3.393027 3.995970 4.041823 11 C 2.897224 2.423841 1.345384 2.488334 3.614500 12 H 3.995944 3.393027 2.140769 3.494782 4.677075 13 H 3.525196 3.907867 1.101875 2.193493 4.205041 14 H 2.193496 1.101874 3.907862 3.525187 2.538921 15 C 3.472570 3.362404 2.739484 3.162047 4.593147 16 H 4.105541 3.857611 2.669581 3.557182 5.177755 17 C 3.161965 2.739581 3.362105 3.472007 4.249367 18 H 3.556632 2.669186 3.857503 4.104927 4.539259 19 C 3.091316 3.176276 4.058977 3.607629 4.077371 20 C 3.608717 4.059740 3.175828 3.091411 4.662474 21 O 3.399005 3.958536 3.957727 3.398304 4.366305 22 O 3.522090 3.597670 5.042932 4.378268 4.292991 23 O 4.379765 5.043870 3.597382 3.522708 5.331702 6 7 8 9 10 6 H 0.000000 7 H 2.887305 0.000000 8 H 2.274047 1.797174 0.000000 9 C 3.285282 3.614779 3.752647 0.000000 10 H 4.214705 4.677409 4.834403 1.100137 0.000000 11 C 3.752827 3.133143 3.285185 1.446883 2.186125 12 H 4.834623 4.041965 4.214628 2.186125 2.466573 13 H 4.190937 2.538797 2.486948 3.436611 4.312456 14 H 2.486843 4.205262 4.190700 2.137929 2.501140 15 C 3.465747 4.249366 2.988567 3.195029 3.835499 16 H 4.326831 4.539763 3.527232 3.303018 3.812944 17 C 2.988730 4.592632 3.464651 2.872610 3.372940 18 H 3.526691 5.177277 4.325720 2.630050 2.780879 19 C 2.399528 4.661323 3.305175 3.837599 4.482553 20 C 3.307082 4.077192 2.399381 4.244770 5.069709 21 O 2.684881 4.365358 2.683383 4.546557 5.365252 22 O 2.620541 5.330084 4.119754 4.508527 5.063297 23 O 4.122130 4.293245 2.621388 5.173055 6.049921 11 12 13 14 15 11 C 0.000000 12 H 1.100138 0.000000 13 H 2.137928 2.501133 0.000000 14 H 3.436609 4.312464 5.003551 0.000000 15 C 2.872446 3.372665 3.128415 4.068916 0.000000 16 H 2.629940 2.780524 2.815044 4.662047 1.090338 17 C 3.195053 3.835686 4.068586 3.128603 1.352473 18 H 3.303281 3.813574 4.662039 2.814525 2.218593 19 C 4.244591 5.069652 4.757179 3.355010 2.304736 20 C 3.837264 4.481953 3.354121 4.758158 1.495040 21 O 4.546226 5.364824 4.388716 4.389965 2.355623 22 O 5.172855 6.049943 5.824846 3.418745 3.507242 23 O 4.508160 5.062471 3.417845 5.826006 2.507247 16 17 18 19 20 16 H 0.000000 17 C 2.218593 0.000000 18 H 2.760366 1.090338 0.000000 19 C 3.379668 1.495040 2.267764 0.000000 20 C 2.267764 2.304737 3.379668 2.274845 0.000000 21 O 3.383372 2.355622 3.383370 1.410621 1.410625 22 O 4.566979 2.507246 2.929490 1.217745 3.405755 23 O 2.929492 3.507242 4.566979 3.405753 1.217744 21 22 23 21 O 0.000000 22 O 2.241520 0.000000 23 O 2.241522 4.447012 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1623790 0.8159466 0.6463178 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4838458315 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803772783745E-01 A.U. after 12 cycles Convg = 0.4096D-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=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.17D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.28D-06 Max=4.17D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.40D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.43D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002222843 0.000016092 0.001527006 2 6 0.004562811 0.000326251 0.002858901 3 6 0.004562743 -0.000329024 0.002859691 4 6 0.002224456 -0.000017019 0.001527488 5 1 -0.000072107 0.000006459 0.000246917 6 1 0.000163810 -0.000034076 -0.000158268 7 1 -0.000071788 -0.000005927 0.000246858 8 1 0.000164120 0.000033579 -0.000158108 9 6 0.000293272 0.000071897 0.000245061 10 1 -0.000068343 -0.000006996 -0.000040874 11 6 0.000292857 -0.000072541 0.000244734 12 1 -0.000068444 0.000007008 -0.000040977 13 1 0.000684274 -0.000005999 0.000436079 14 1 0.000684291 0.000005620 0.000435986 15 6 -0.004264509 0.000044157 -0.003567950 16 1 -0.000323295 0.000006532 -0.000269332 17 6 -0.004263877 -0.000041403 -0.003566877 18 1 -0.000323131 -0.000006292 -0.000269075 19 6 -0.002071801 -0.000001801 -0.001369987 20 6 -0.002071362 0.000002937 -0.001370033 21 8 -0.000721893 0.000000104 0.000178384 22 8 -0.000768776 -0.000028564 0.000001141 23 8 -0.000766153 0.000029007 0.000003236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562811 RMS 0.001478715 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 4.24768 # 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 1.084204 0.761508 1.489044 2 6 0 1.693005 1.405209 0.299645 3 6 0 1.691343 -1.406070 0.301022 4 6 0 1.083132 -0.760487 1.489704 5 1 0 1.655452 1.124006 2.390039 6 1 0 0.031220 1.137395 1.620198 7 1 0 1.653609 -1.123005 2.391177 8 1 0 0.029582 -1.134781 1.620892 9 6 0 2.363938 0.722305 -0.645030 10 1 0 2.883877 1.231092 -1.470328 11 6 0 2.363122 -0.724881 -0.644292 12 1 0 2.882554 -1.235097 -1.469026 13 1 0 1.606982 -2.504203 0.267155 14 1 0 1.609888 2.503402 0.264680 15 6 0 -0.449794 -0.676200 -1.301712 16 1 0 0.128360 -1.380396 -1.900649 17 6 0 -0.449306 0.675859 -1.301909 18 1 0 0.129352 1.379463 -1.901054 19 6 0 -1.440880 1.137720 -0.282564 20 6 0 -1.441754 -1.137049 -0.282284 21 8 0 -2.024059 0.000635 0.314731 22 8 0 -1.821541 2.224006 0.114761 23 8 0 -1.823305 -2.222942 0.115259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483125 0.000000 3 C 2.545271 2.811279 0.000000 4 C 1.521996 2.545275 1.483125 0.000000 5 H 1.126730 2.109557 3.281244 2.165518 0.000000 6 H 1.125730 2.139419 3.311411 2.173822 1.797488 7 H 2.165515 3.281451 2.109573 1.126729 2.247012 8 H 2.173827 3.311226 2.139416 1.125732 2.887414 9 C 2.488680 1.344961 2.424330 2.897624 3.142445 10 H 3.495312 2.140396 3.393293 3.996355 4.052521 11 C 2.897603 2.424326 1.344962 2.488690 3.623030 12 H 3.996332 3.393293 2.140394 3.495319 4.686526 13 H 3.525788 3.910494 1.101890 2.193078 4.203914 14 H 2.193081 1.101889 3.910489 3.525780 2.534158 15 C 3.494063 3.389424 2.772351 3.185744 4.615391 16 H 4.122063 3.879304 2.700172 3.576362 5.197503 17 C 3.185656 2.772440 3.389129 3.493502 4.273327 18 H 3.575804 2.699768 3.879194 4.121446 4.561548 19 C 3.107440 3.198712 4.077041 3.621431 4.090265 20 C 3.622511 4.077798 3.198267 3.107537 4.674010 21 O 3.408700 3.973615 3.972809 3.408005 4.371231 22 O 3.531418 3.613399 5.054948 4.385749 4.298415 23 O 4.387236 5.055879 3.613106 3.532032 5.336519 6 7 8 9 10 6 H 0.000000 7 H 2.887207 0.000000 8 H 2.272177 1.797482 0.000000 9 C 3.277977 3.623298 3.745983 0.000000 10 H 4.206873 4.686848 4.827006 1.100143 0.000000 11 C 3.746165 3.142607 3.277878 1.447186 2.186172 12 H 4.827228 4.052658 4.206793 2.186172 2.466189 13 H 4.192254 2.534039 2.489199 3.437356 4.312973 14 H 2.489096 4.204132 4.192023 2.137399 2.500415 15 C 3.472472 4.273332 2.996950 3.210006 3.844419 16 H 4.329558 4.562061 3.531478 3.315982 3.820721 17 C 2.997104 4.614872 3.471386 2.889289 3.383305 18 H 3.530927 5.197013 4.328450 2.646285 2.791942 19 C 2.405740 4.672861 3.309028 3.844554 4.485869 20 C 3.310919 4.090093 2.405601 4.251126 5.072536 21 O 2.687124 4.370290 2.685641 4.549337 5.365472 22 O 2.622935 5.334906 4.120260 4.511168 5.063531 23 O 4.122617 4.298674 2.623779 5.175473 6.049958 11 12 13 14 15 11 C 0.000000 12 H 1.100144 0.000000 13 H 2.137398 2.500408 0.000000 14 H 3.437354 4.312979 5.007607 0.000000 15 C 2.889129 3.383032 3.167533 4.099481 0.000000 16 H 2.646184 2.791593 2.854582 4.686945 1.090357 17 C 3.210029 3.844603 4.099156 3.167711 1.352059 18 H 3.316239 3.821346 4.686937 2.854055 2.218191 19 C 4.250948 5.072478 4.780718 3.386997 2.304609 20 C 3.844218 4.485266 3.386117 4.781691 1.495192 21 O 4.549005 5.365042 4.411455 4.412699 2.355696 22 O 5.175278 6.049983 5.842428 3.446047 3.507034 23 O 4.510795 5.062698 3.445149 5.843583 2.507339 16 17 18 19 20 16 H 0.000000 17 C 2.218191 0.000000 18 H 2.759859 1.090357 0.000000 19 C 3.379589 1.495192 2.267946 0.000000 20 C 2.267946 2.304609 3.379589 2.274770 0.000000 21 O 3.383499 2.355695 3.383497 1.410610 1.410614 22 O 4.566805 2.507338 2.929633 1.217698 3.405669 23 O 2.929636 3.507034 4.566805 3.405666 1.217697 21 22 23 21 O 0.000000 22 O 2.241513 0.000000 23 O 2.241514 4.446949 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1590968 0.8104915 0.6437855 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.9253502801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.813414179019E-01 A.U. after 12 cycles Convg = 0.3995D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.12D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=1.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.72D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.40D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=1.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002186238 0.000014671 0.001464091 2 6 0.004159387 0.000252429 0.002584306 3 6 0.004159511 -0.000254977 0.002585043 4 6 0.002187647 -0.000015638 0.001464547 5 1 -0.000040787 0.000006671 0.000221936 6 1 0.000166468 -0.000030647 -0.000127184 7 1 -0.000040515 -0.000006225 0.000221898 8 1 0.000166738 0.000030195 -0.000127049 9 6 0.000353880 0.000061184 0.000295864 10 1 -0.000055917 -0.000006092 -0.000030293 11 6 0.000353551 -0.000061782 0.000295615 12 1 -0.000056006 0.000006103 -0.000030380 13 1 0.000614216 0.000003514 0.000387636 14 1 0.000614199 -0.000003855 0.000387554 15 6 -0.003967893 0.000033735 -0.003265550 16 1 -0.000324238 0.000005401 -0.000270645 17 6 -0.003967258 -0.000031180 -0.003264559 18 1 -0.000324086 -0.000005170 -0.000270422 19 6 -0.001914881 -0.000000405 -0.001245453 20 6 -0.001914528 0.000001466 -0.001245509 21 8 -0.000750966 0.000000125 0.000072012 22 8 -0.000803638 -0.000038479 -0.000052689 23 8 -0.000801122 0.000038956 -0.000050767 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159511 RMS 0.001367832 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 4.51320 # 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 1.091760 0.761491 1.493997 2 6 0 1.706802 1.405965 0.308329 3 6 0 1.705140 -1.406834 0.309709 4 6 0 1.090692 -0.760474 1.494658 5 1 0 1.654909 1.124579 2.399631 6 1 0 0.037082 1.136479 1.615571 7 1 0 1.653075 -1.123560 2.400767 8 1 0 0.035456 -1.133881 1.616270 9 6 0 2.365366 0.722430 -0.644050 10 1 0 2.881968 1.230915 -1.471630 11 6 0 2.364548 -0.725009 -0.643313 12 1 0 2.880643 -1.234921 -1.470332 13 1 0 1.630905 -2.505889 0.282334 14 1 0 1.633811 2.505074 0.279854 15 6 0 -0.463151 -0.676017 -1.312706 16 1 0 0.115211 -1.380132 -1.911570 17 6 0 -0.462661 0.675684 -1.312900 18 1 0 0.116209 1.379208 -1.911966 19 6 0 -1.447290 1.137689 -0.286710 20 6 0 -1.448162 -1.137015 -0.286430 21 8 0 -2.026077 0.000636 0.314858 22 8 0 -1.823694 2.223949 0.114586 23 8 0 -1.825452 -2.222884 0.115088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483048 0.000000 3 C 2.545665 2.812800 0.000000 4 C 1.521966 2.545668 1.483049 0.000000 5 H 1.126563 2.110786 3.283040 2.165812 0.000000 6 H 1.125940 2.137632 3.310005 2.173279 1.797848 7 H 2.165808 3.283242 2.110801 1.126561 2.248139 8 H 2.173284 3.309823 2.137628 1.125942 2.887373 9 C 2.488944 1.344601 2.424731 2.897908 3.151265 10 H 3.495733 2.140073 3.393496 3.996645 4.062468 11 C 2.897890 2.424727 1.344602 2.488953 3.630987 12 H 3.996624 3.393496 2.140071 3.495739 4.695346 13 H 3.526270 3.912677 1.101899 2.192723 4.202835 14 H 2.192725 1.101898 3.912673 3.526263 2.529757 15 C 3.515929 3.416299 2.804962 3.209806 4.637863 16 H 4.139817 3.901724 2.731788 3.596934 5.218305 17 C 3.209712 2.805042 3.416007 3.515371 4.297499 18 H 3.596367 2.731376 3.901612 4.139197 4.585009 19 C 3.123974 3.220922 4.094891 3.635608 4.103686 20 C 3.636681 4.095642 3.220481 3.124074 4.686020 21 O 3.419089 3.988656 3.987854 3.418400 4.377120 22 O 3.541388 3.629193 5.066886 4.393749 4.304733 23 O 4.395225 5.067810 3.628897 3.541998 5.342055 6 7 8 9 10 6 H 0.000000 7 H 2.887168 0.000000 8 H 2.270360 1.797842 0.000000 9 C 3.270815 3.631246 3.739441 0.000000 10 H 4.199179 4.695657 4.819753 1.100147 0.000000 11 C 3.739625 3.151422 3.270713 1.447440 2.186201 12 H 4.819976 4.062602 4.199096 2.186201 2.465837 13 H 4.193404 2.529641 2.491435 3.437974 4.313381 14 H 2.491333 4.203050 4.193178 2.136958 2.499814 15 C 3.479968 4.297510 3.006185 3.225409 3.853760 16 H 4.333608 4.585533 3.537323 3.330251 3.829630 17 C 3.006329 4.637342 3.478890 2.906421 3.394116 18 H 3.536764 5.217804 4.332504 2.664146 2.804516 19 C 2.412889 4.684874 3.313593 3.851815 4.489455 20 C 3.315468 4.103521 2.412758 4.257749 5.075611 21 O 2.690468 4.376184 2.688999 4.552500 5.366007 22 O 2.626412 5.340446 4.121470 4.514235 5.064134 23 O 4.123808 4.304996 2.627251 5.178235 6.050306 11 12 13 14 15 11 C 0.000000 12 H 1.100147 0.000000 13 H 2.136958 2.499809 0.000000 14 H 3.437972 4.313386 5.010965 0.000000 15 C 2.906264 3.393844 3.205878 4.129508 0.000000 16 H 2.664054 2.804174 2.894455 4.712039 1.090376 17 C 3.225430 3.853943 4.129188 3.206046 1.351700 18 H 3.330502 3.830249 4.712031 2.893919 2.217819 19 C 4.257572 5.075553 4.803619 3.418175 2.304501 20 C 3.851477 4.488849 3.417304 4.804586 1.495329 21 O 4.552169 5.365575 4.433648 4.434886 2.355750 22 O 5.178044 6.050333 5.859502 3.472850 3.506856 23 O 4.513857 5.063295 3.471954 5.860651 2.507440 16 17 18 19 20 16 H 0.000000 17 C 2.217819 0.000000 18 H 2.759341 1.090376 0.000000 19 C 3.379497 1.495329 2.268109 0.000000 20 C 2.268110 2.304502 3.379498 2.274704 0.000000 21 O 3.383580 2.355749 3.383578 1.410592 1.410595 22 O 4.566625 2.507439 2.929800 1.217653 3.405571 23 O 2.929803 3.506856 4.566625 3.405568 1.217652 21 22 23 21 O 0.000000 22 O 2.241471 0.000000 23 O 2.241472 4.446833 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1559014 0.8049490 0.6411776 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3605391690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.822328987488E-01 A.U. after 12 cycles Convg = 0.3733D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.19D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.48D-04 Max=8.37D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.32D-06 Max=4.76D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 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 0.002133035 0.000013123 0.001397575 2 6 0.003791256 0.000192588 0.002335296 3 6 0.003791546 -0.000194926 0.002335991 4 6 0.002134266 -0.000014117 0.001398005 5 1 -0.000014677 0.000006757 0.000199859 6 1 0.000166446 -0.000027456 -0.000100122 7 1 -0.000014449 -0.000006385 0.000199836 8 1 0.000166680 0.000027045 -0.000100010 9 6 0.000416558 0.000052053 0.000342371 10 1 -0.000043642 -0.000005347 -0.000020605 11 6 0.000416334 -0.000052621 0.000342206 12 1 -0.000043714 0.000005356 -0.000020675 13 1 0.000550104 0.000009956 0.000343625 14 1 0.000550059 -0.000010262 0.000343550 15 6 -0.003704698 0.000025479 -0.003001118 16 1 -0.000323083 0.000004402 -0.000268481 17 6 -0.003704083 -0.000023103 -0.003000217 18 1 -0.000322944 -0.000004177 -0.000268291 19 6 -0.001774299 0.000000000 -0.001135457 20 6 -0.001774006 0.000000998 -0.001135510 21 8 -0.000758041 0.000000139 0.000001778 22 8 -0.000820509 -0.000043810 -0.000095672 23 8 -0.000818141 0.000044310 -0.000093932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791546 RMS 0.001268104 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 4.77872 # 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 1.099685 0.761477 1.499091 2 6 0 1.720367 1.406587 0.316806 3 6 0 1.718707 -1.407465 0.318189 4 6 0 1.098622 -0.760463 1.499755 5 1 0 1.655301 1.125153 2.408928 6 1 0 0.043479 1.135592 1.611672 7 1 0 1.653475 -1.124118 2.410063 8 1 0 0.041863 -1.133010 1.612375 9 6 0 2.367140 0.722534 -0.642820 10 1 0 2.880457 1.230753 -1.472606 11 6 0 2.366322 -0.725115 -0.642083 12 1 0 2.879129 -1.234759 -1.471311 13 1 0 1.654014 -2.507260 0.296860 14 1 0 1.656920 2.506432 0.294375 15 6 0 -0.476631 -0.675856 -1.323638 16 1 0 0.101102 -1.379882 -1.923242 17 6 0 -0.476139 0.675531 -1.323829 18 1 0 0.102107 1.378969 -1.923630 19 6 0 -1.453710 1.137661 -0.290789 20 6 0 -1.454582 -1.136982 -0.290509 21 8 0 -2.028244 0.000636 0.314839 22 8 0 -1.826041 2.223873 0.114288 23 8 0 -1.827792 -2.222806 0.114796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482974 0.000000 3 C 2.545983 2.814053 0.000000 4 C 1.521941 2.545986 1.482975 0.000000 5 H 1.126397 2.111968 3.284716 2.166111 0.000000 6 H 1.126148 2.135900 3.308568 2.172758 1.798248 7 H 2.166107 3.284915 2.111984 1.126396 2.249272 8 H 2.172764 3.308388 2.135895 1.126150 2.887383 9 C 2.489125 1.344294 2.425057 2.898111 3.159428 10 H 3.496048 2.139795 3.393642 3.996850 4.071666 11 C 2.898095 2.425053 1.344295 2.489133 3.638367 12 H 3.996832 3.393641 2.139794 3.496054 4.703530 13 H 3.526653 3.914460 1.101902 2.192422 4.201815 14 H 2.192423 1.101902 3.914457 3.526648 2.525722 15 C 3.538149 3.443026 2.837315 3.234212 4.660560 16 H 4.158720 3.924825 2.764312 3.618789 5.240079 17 C 3.234113 2.837387 3.442738 3.537594 4.321882 18 H 3.618215 2.763890 3.924712 4.158098 4.609544 19 C 3.140862 3.242879 4.112511 3.650112 4.117594 20 C 3.651178 4.113257 3.242443 3.140965 4.698466 21 O 3.430055 4.003597 4.002799 3.429371 4.383862 22 O 3.551923 3.644994 5.078723 4.402208 4.311879 23 O 4.403674 5.079640 3.644696 3.552528 5.348253 6 7 8 9 10 6 H 0.000000 7 H 2.887180 0.000000 8 H 2.268603 1.798243 0.000000 9 C 3.263855 3.638617 3.733077 0.000000 10 H 4.191691 4.703830 4.812702 1.100148 0.000000 11 C 3.733262 3.159580 3.263750 1.447650 2.186213 12 H 4.812926 4.071797 4.191605 2.186213 2.465513 13 H 4.194392 2.525610 2.493626 3.438476 4.313689 14 H 2.493525 4.202028 4.194171 2.136595 2.499324 15 C 3.488252 4.321899 3.016289 3.241302 3.863598 16 H 4.338957 4.610076 3.544720 3.345828 3.839701 17 C 3.016425 4.660036 3.487182 2.924075 3.405457 18 H 3.544154 5.239569 4.337856 2.683609 2.818620 19 C 2.420937 4.697323 3.318843 3.859424 4.493369 20 C 3.320703 4.117435 2.420812 4.264678 5.078985 21 O 2.694798 4.382931 2.693343 4.556056 5.366889 22 O 2.630897 5.346649 4.123347 4.517742 5.065140 23 O 4.125667 4.312144 2.631731 5.181358 6.050994 11 12 13 14 15 11 C 0.000000 12 H 1.100148 0.000000 13 H 2.136595 2.499319 0.000000 14 H 3.438474 4.313693 5.013693 0.000000 15 C 2.923923 3.405187 3.243409 4.158961 0.000000 16 H 2.683525 2.818285 2.934513 4.737281 1.090391 17 C 3.241322 3.863778 4.158647 3.243565 1.351387 18 H 3.346073 3.840314 4.737274 2.933967 2.217483 19 C 4.264503 5.078927 4.825839 3.448474 2.304410 20 C 3.859086 4.492761 3.447612 4.826800 1.495454 21 O 4.555724 5.366455 4.455209 4.456441 2.355792 22 O 5.181171 6.051023 5.876030 3.499041 3.506703 23 O 4.517359 5.064294 3.498147 5.877173 2.507546 16 17 18 19 20 16 H 0.000000 17 C 2.217483 0.000000 18 H 2.758851 1.090392 0.000000 19 C 3.379404 1.495454 2.268252 0.000000 20 C 2.268253 2.304410 3.379404 2.274643 0.000000 21 O 3.383630 2.355790 3.383628 1.410567 1.410571 22 O 4.566450 2.507544 2.929971 1.217610 3.405465 23 O 2.929975 3.506703 4.566451 3.405462 1.217609 21 22 23 21 O 0.000000 22 O 2.241404 0.000000 23 O 2.241404 4.446680 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527921 0.7993332 0.6384981 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7902859456 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830588416792E-01 A.U. after 12 cycles Convg = 0.3269D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.15D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.73D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.66D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.47 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 0.002064852 0.000011525 0.001327405 2 6 0.003453655 0.000144519 0.002108877 3 6 0.003454078 -0.000146664 0.002109536 4 6 0.002065926 -0.000012531 0.001327801 5 1 0.000006768 0.000006704 0.000180147 6 1 0.000164160 -0.000024468 -0.000076686 7 1 0.000006957 -0.000006396 0.000180137 8 1 0.000164365 0.000024097 -0.000076595 9 6 0.000480751 0.000044011 0.000384395 10 1 -0.000031297 -0.000004702 -0.000011638 11 6 0.000480637 -0.000044564 0.000384313 12 1 -0.000031348 0.000004707 -0.000011691 13 1 0.000491417 0.000013934 0.000303716 14 1 0.000491349 -0.000014208 0.000303645 15 6 -0.003470157 0.000018880 -0.002768620 16 1 -0.000320205 0.000003635 -0.000263553 17 6 -0.003469583 -0.000016665 -0.002767821 18 1 -0.000320081 -0.000003417 -0.000263393 19 6 -0.001647287 -0.000000190 -0.001037545 20 6 -0.001647045 0.000001127 -0.001037594 21 8 -0.000745387 0.000000151 -0.000039189 22 8 -0.000822363 -0.000045794 -0.000128601 23 8 -0.000820163 0.000046308 -0.000127043 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470157 RMS 0.001177641 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.04424 # 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 1.107922 0.761465 1.504297 2 6 0 1.733676 1.407091 0.325061 3 6 0 1.732017 -1.407976 0.326446 4 6 0 1.106863 -0.760455 1.504961 5 1 0 1.656572 1.125722 2.417921 6 1 0 0.050341 1.134740 1.608485 7 1 0 1.654753 -1.124673 2.419055 8 1 0 0.048735 -1.132173 1.609192 9 6 0 2.369305 0.722620 -0.641323 10 1 0 2.879421 1.230604 -1.473224 11 6 0 2.368487 -0.725203 -0.640587 12 1 0 2.878091 -1.234610 -1.471931 13 1 0 1.676242 -2.508352 0.310697 14 1 0 1.679146 2.507512 0.308206 15 6 0 -0.490256 -0.675714 -1.334531 16 1 0 0.086079 -1.379661 -1.935595 17 6 0 -0.489762 0.675399 -1.334718 18 1 0 0.087089 1.378757 -1.935976 19 6 0 -1.460143 1.137633 -0.294803 20 6 0 -1.461014 -1.136951 -0.294524 21 8 0 -2.030514 0.000636 0.314732 22 8 0 -1.828554 2.223785 0.113880 23 8 0 -1.830299 -2.222717 0.114392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482902 0.000000 3 C 2.546233 2.815068 0.000000 4 C 1.521920 2.546236 1.482903 0.000000 5 H 1.126237 2.113097 3.286272 2.166411 0.000000 6 H 1.126352 2.134238 3.307123 2.172262 1.798679 7 H 2.166407 3.286467 2.113112 1.126235 2.250395 8 H 2.172267 3.306944 2.134231 1.126354 2.887433 9 C 2.489233 1.344032 2.425315 2.898243 3.166931 10 H 3.496273 2.139557 3.393737 3.996982 4.080118 11 C 2.898229 2.425312 1.344033 2.489240 3.645163 12 H 3.996967 3.393736 2.139556 3.496278 4.711074 13 H 3.526949 3.915890 1.101901 2.192168 4.200865 14 H 2.192170 1.101900 3.915887 3.526945 2.522052 15 C 3.560702 3.469610 2.869416 3.258939 4.683475 16 H 4.178688 3.948559 2.797632 3.641819 5.262745 17 C 3.258835 2.869479 3.469325 3.560150 4.346474 18 H 3.641240 2.797202 3.948446 4.178064 4.635054 19 C 3.158041 3.264555 4.129887 3.664889 4.131940 20 C 3.665947 4.130626 3.264124 3.158146 4.711304 21 O 3.441468 4.018376 4.017582 3.440791 4.391335 22 O 3.562939 3.660747 5.090436 4.411062 4.319775 23 O 4.412518 5.091346 3.660446 3.563539 5.355049 6 7 8 9 10 6 H 0.000000 7 H 2.887232 0.000000 8 H 2.266914 1.798674 0.000000 9 C 3.257158 3.645406 3.726945 0.000000 10 H 4.184473 4.711366 4.805911 1.100147 0.000000 11 C 3.727132 3.167080 3.257050 1.447823 2.186211 12 H 4.806137 4.080246 4.184384 2.186211 2.465214 13 H 4.195227 2.521944 2.495743 3.438875 4.313908 14 H 2.495643 4.201076 4.195010 2.136297 2.498929 15 C 3.497332 4.346496 3.027271 3.257754 3.874017 16 H 4.345572 4.635594 3.553612 3.362714 3.850977 17 C 3.027400 4.682949 3.496270 2.942327 3.417430 18 H 3.553041 5.262226 4.344475 2.704654 2.834291 19 C 2.429831 4.710163 3.324746 3.867426 4.497681 20 C 3.326592 4.131787 2.429711 4.271957 5.082718 21 O 2.699990 4.390409 2.698548 4.560012 5.368153 22 O 2.636306 5.353450 4.125849 4.521709 5.066590 23 O 4.128152 4.320042 2.637135 5.184862 6.052058 11 12 13 14 15 11 C 0.000000 12 H 1.100147 0.000000 13 H 2.136297 2.498925 0.000000 14 H 3.438872 4.313911 5.015865 0.000000 15 C 2.942179 3.417163 3.280099 4.187818 0.000000 16 H 2.704579 2.833964 2.974625 4.762627 1.090404 17 C 3.257774 3.874195 4.187509 3.280244 1.351113 18 H 3.362954 3.851586 4.762622 2.974069 2.217187 19 C 4.271784 5.082661 4.847345 3.477833 2.304332 20 C 3.867088 4.497072 3.476982 4.848298 1.495568 21 O 4.559680 5.367718 4.476056 4.477281 2.355825 22 O 5.184680 6.052091 5.891982 3.524518 3.506570 23 O 4.521321 5.065739 3.523628 5.893117 2.507650 16 17 18 19 20 16 H 0.000000 17 C 2.217186 0.000000 18 H 2.758418 1.090404 0.000000 19 C 3.379315 1.495568 2.268373 0.000000 20 C 2.268374 2.304332 3.379316 2.274585 0.000000 21 O 3.383660 2.355824 3.383659 1.410538 1.410542 22 O 4.566289 2.507649 2.930132 1.217569 3.405353 23 O 2.930136 3.506570 4.566290 3.405350 1.217568 21 22 23 21 O 0.000000 22 O 2.241321 0.000000 23 O 2.241322 4.446503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1497679 0.7936583 0.6357514 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2154888735 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.838252704680E-01 A.U. after 12 cycles Convg = 0.3269D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.20D-04 Max=8.03D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.34 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 0.001983728 0.000009942 0.001253886 2 6 0.003143126 0.000106440 0.001902740 3 6 0.003143654 -0.000108404 0.001903366 4 6 0.001984664 -0.000010946 0.001254246 5 1 0.000024044 0.000006511 0.000162396 6 1 0.000160000 -0.000021650 -0.000056554 7 1 0.000024200 -0.000006258 0.000162395 8 1 0.000160178 0.000021316 -0.000056481 9 6 0.000545679 0.000036768 0.000421858 10 1 -0.000018808 -0.000004125 -0.000003306 11 6 0.000545675 -0.000037314 0.000421851 12 1 -0.000018837 0.000004125 -0.000003342 13 1 0.000437713 0.000015958 0.000267611 14 1 0.000437627 -0.000016201 0.000267543 15 6 -0.003260325 0.000013554 -0.002563094 16 1 -0.000315935 0.000003151 -0.000256511 17 6 -0.003259805 -0.000011485 -0.002562399 18 1 -0.000315826 -0.000002939 -0.000256379 19 6 -0.001531620 -0.000000710 -0.000949727 20 6 -0.001531417 0.000001595 -0.000949763 21 8 -0.000715833 0.000000155 -0.000057016 22 8 -0.000811948 -0.000045460 -0.000152350 23 8 -0.000809935 0.000045978 -0.000150972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260325 RMS 0.001095056 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.30976 # 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 1.116407 0.761454 1.509578 2 6 0 1.746703 1.407490 0.333075 3 6 0 1.745046 -1.408383 0.334463 4 6 0 1.115352 -0.760449 1.510244 5 1 0 1.658658 1.126276 2.426600 6 1 0 0.057596 1.133928 1.605988 7 1 0 1.656846 -1.125215 2.427733 8 1 0 0.055999 -1.131376 1.606698 9 6 0 2.371908 0.722689 -0.639545 10 1 0 2.878946 1.230466 -1.473447 11 6 0 2.371090 -0.725275 -0.638808 12 1 0 2.877615 -1.234473 -1.472157 13 1 0 1.697531 -2.509202 0.323817 14 1 0 1.700432 2.508350 0.321320 15 6 0 -0.504050 -0.675589 -1.345405 16 1 0 0.070181 -1.379476 -1.948566 17 6 0 -0.503554 0.675282 -1.345589 18 1 0 0.071196 1.378582 -1.948940 19 6 0 -1.466589 1.137606 -0.298756 20 6 0 -1.467458 -1.136920 -0.298476 21 8 0 -2.032836 0.000637 0.314589 22 8 0 -1.831206 2.223691 0.113376 23 8 0 -1.832945 -2.222621 0.113893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482833 0.000000 3 C 2.546424 2.815874 0.000000 4 C 1.521904 2.546427 1.482833 0.000000 5 H 1.126082 2.114161 3.287704 2.166708 0.000000 6 H 1.126549 2.132657 3.305694 2.171792 1.799128 7 H 2.166704 3.287896 2.114177 1.126080 2.251492 8 H 2.171798 3.305516 2.132650 1.126551 2.887516 9 C 2.489280 1.343809 2.425514 2.898314 3.173776 10 H 3.496420 2.139354 3.393788 3.997052 4.087827 11 C 2.898302 2.425511 1.343810 2.489285 3.651373 12 H 3.997038 3.393787 2.139353 3.496424 4.717975 13 H 3.527170 3.917012 1.101895 2.191958 4.199989 14 H 2.191959 1.101894 3.917009 3.527167 2.518744 15 C 3.583560 3.496055 2.901272 3.283960 4.706596 16 H 4.199634 3.972882 2.831649 3.665917 5.286221 17 C 3.283851 2.901327 3.495775 3.583011 4.371266 18 H 3.665332 2.831211 3.972768 4.199009 4.661443 19 C 3.175442 3.285923 4.147003 3.679879 4.146669 20 C 3.680930 4.147736 3.285497 3.175548 4.724479 21 O 3.453198 4.032926 4.032137 3.452525 4.399408 22 O 3.574345 3.676396 5.102003 4.420242 4.328334 23 O 4.421688 5.102904 3.676093 3.574940 5.362371 6 7 8 9 10 6 H 0.000000 7 H 2.887316 0.000000 8 H 2.265305 1.799124 0.000000 9 C 3.250781 3.651611 3.721102 0.000000 10 H 4.177590 4.718260 4.799440 1.100145 0.000000 11 C 3.721291 3.173921 3.250672 1.447965 2.186199 12 H 4.799667 4.087952 4.177498 2.186198 2.464940 13 H 4.195920 2.518639 2.497762 3.439182 4.314049 14 H 2.497663 4.200199 4.195707 2.136054 2.498614 15 C 3.507210 4.371294 3.039130 3.274837 3.885113 16 H 4.353414 4.661990 3.563939 3.380914 3.863508 17 C 3.039253 4.706069 3.506154 2.961254 3.430143 18 H 3.563364 5.285694 4.352320 2.727268 2.851577 19 C 2.439509 4.723341 3.331263 3.875868 4.502466 20 C 3.333096 4.146521 2.439394 4.279627 5.086876 21 O 2.705914 4.398486 2.704484 4.564374 5.369838 22 O 2.642546 5.360777 4.128927 4.526154 5.068534 23 O 4.131213 4.328603 2.643368 5.188768 6.053543 11 12 13 14 15 11 C 0.000000 12 H 1.100145 0.000000 13 H 2.136054 2.498610 0.000000 14 H 3.439180 4.314051 5.017553 0.000000 15 C 2.961111 3.429880 3.315931 4.216063 0.000000 16 H 2.727201 2.851259 3.014676 4.788036 1.090413 17 C 3.274856 3.885291 4.215760 3.316064 1.350872 18 H 3.381150 3.864113 4.788033 3.014112 2.216931 19 C 4.279456 5.086820 4.868107 3.506202 2.304264 20 C 3.875530 4.501856 3.505362 4.869052 1.495674 21 O 4.564043 5.369403 4.496112 4.497329 2.355855 22 O 5.188591 6.053578 5.907330 3.549189 3.506453 23 O 4.525761 5.067678 3.548303 5.908457 2.507752 16 17 18 19 20 16 H 0.000000 17 C 2.216931 0.000000 18 H 2.758058 1.090413 0.000000 19 C 3.379236 1.495674 2.268471 0.000000 20 C 2.268472 2.304264 3.379237 2.274526 0.000000 21 O 3.383676 2.355853 3.383674 1.410506 1.410510 22 O 4.566146 2.507750 2.930272 1.217530 3.405238 23 O 2.930276 3.506453 4.566147 3.405235 1.217529 21 22 23 21 O 0.000000 22 O 2.241230 0.000000 23 O 2.241230 4.446313 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1468281 0.7879381 0.6329422 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6370817698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.845374154433E-01 A.U. after 12 cycles Convg = 0.2865D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.07D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.02D-06 Max=5.77D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.55D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001891946 0.000008428 0.001177653 2 6 0.002857312 0.000076812 0.001715165 3 6 0.002857922 -0.000078605 0.001715760 4 6 0.001892761 -0.000009419 0.001177977 5 1 0.000037597 0.000006190 0.000146318 6 1 0.000154326 -0.000018997 -0.000039464 7 1 0.000037725 -0.000005985 0.000146323 8 1 0.000154480 0.000018697 -0.000039407 9 6 0.000610384 0.000030158 0.000454732 10 1 -0.000006226 -0.000003597 0.000004416 11 6 0.000610480 -0.000030706 0.000454789 12 1 -0.000006235 0.000003592 0.000004394 13 1 0.000388657 0.000016465 0.000235063 14 1 0.000388558 -0.000016680 0.000234997 15 6 -0.003071991 0.000009217 -0.002380521 16 1 -0.000310578 0.000002959 -0.000247929 17 6 -0.003071541 -0.000007280 -0.002379936 18 1 -0.000310486 -0.000002754 -0.000247822 19 6 -0.001425609 -0.000001393 -0.000870470 20 6 -0.001425429 0.000002227 -0.000870490 21 8 -0.000672419 0.000000156 -0.000057062 22 8 -0.000791724 -0.000043635 -0.000167846 23 8 -0.000789913 0.000044151 -0.000166640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071991 RMS 0.001019388 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.57528 # 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 1.125076 0.761445 1.514898 2 6 0 1.759426 1.407800 0.340836 3 6 0 1.757773 -1.408702 0.342227 4 6 0 1.124024 -0.760445 1.515565 5 1 0 1.661486 1.126809 2.434955 6 1 0 0.065170 1.133161 1.604149 7 1 0 1.659679 -1.125738 2.436088 8 1 0 0.063581 -1.130624 1.604862 9 6 0 2.374995 0.722744 -0.637473 10 1 0 2.879121 1.230339 -1.473243 11 6 0 2.374178 -0.725333 -0.636736 12 1 0 2.877790 -1.234347 -1.471953 13 1 0 1.717832 -2.509847 0.336199 14 1 0 1.720729 2.508982 0.333697 15 6 0 -0.518037 -0.675478 -1.356281 16 1 0 0.053443 -1.379332 -1.962096 17 6 0 -0.517539 0.675180 -1.356463 18 1 0 0.054463 1.378450 -1.962465 19 6 0 -1.473045 1.137578 -0.302645 20 6 0 -1.473914 -1.136888 -0.302366 21 8 0 -2.035161 0.000638 0.314462 22 8 0 -1.833970 2.223596 0.112792 23 8 0 -1.835703 -2.222524 0.113313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482766 0.000000 3 C 2.546566 2.816502 0.000000 4 C 1.521891 2.546568 1.482767 0.000000 5 H 1.125936 2.115155 3.289011 2.166995 0.000000 6 H 1.126738 2.131172 3.304303 2.171350 1.799585 7 H 2.166991 3.289201 2.115170 1.125934 2.252548 8 H 2.171356 3.304126 2.131164 1.126741 2.887621 9 C 2.489276 1.343620 2.425662 2.898336 3.179964 10 H 3.496502 2.139181 3.393802 3.997070 4.094797 11 C 2.898326 2.425659 1.343620 2.489280 3.656999 12 H 3.997058 3.393801 2.139180 3.496505 4.724233 13 H 3.527328 3.917870 1.101886 2.191785 4.199192 14 H 2.191786 1.101885 3.917868 3.527325 2.515789 15 C 3.606693 3.522371 2.932892 3.309242 4.729908 16 H 4.221470 3.997747 2.866271 3.690975 5.310424 17 C 3.309129 2.932938 3.522095 3.606147 4.396244 18 H 3.690387 2.865826 3.997634 4.220844 4.688618 19 C 3.192988 3.306957 4.163843 3.695017 4.161713 20 C 3.696061 4.164569 3.306536 3.193097 4.737930 21 O 3.465107 4.047183 4.046400 3.464440 4.407941 22 O 3.586047 3.691886 5.113398 4.429672 4.337464 23 O 4.431108 5.114291 3.691582 3.586638 5.370138 6 7 8 9 10 6 H 0.000000 7 H 2.887422 0.000000 8 H 2.263785 1.799581 0.000000 9 C 3.244781 3.657231 3.715598 0.000000 10 H 4.171104 4.724511 4.793343 1.100141 0.000000 11 C 3.715788 3.180106 3.244668 1.448078 2.186176 12 H 4.793572 4.094921 4.171010 2.186176 2.464687 13 H 4.196486 2.515686 2.499661 3.439410 4.314124 14 H 2.499562 4.199400 4.196276 2.135856 2.498366 15 C 3.517876 4.396276 3.051852 3.292620 3.896987 16 H 4.362438 4.689171 3.575632 3.400434 3.877347 17 C 3.051970 4.729379 3.516827 2.980933 3.443710 18 H 3.575054 5.309891 4.361347 2.751440 2.870535 19 C 2.449896 4.736795 3.338345 3.884792 4.507800 20 C 3.340165 4.161570 2.449785 4.287730 5.091526 21 O 2.712432 4.407024 2.711015 4.569145 5.371985 22 O 2.649514 5.368549 4.132524 4.531096 5.071025 23 O 4.134795 4.337732 2.650329 5.193097 6.055492 11 12 13 14 15 11 C 0.000000 12 H 1.100141 0.000000 13 H 2.135856 2.498363 0.000000 14 H 3.439408 4.314125 5.018831 0.000000 15 C 2.980795 3.443452 3.350896 4.243688 0.000000 16 H 2.751382 2.870226 3.054572 4.813471 1.090418 17 C 3.292639 3.897165 4.243393 3.351017 1.350659 18 H 3.400667 3.877948 4.813470 3.053999 2.216717 19 C 4.287561 5.091471 4.888101 3.533536 2.304205 20 C 3.884455 4.507190 3.532707 4.889038 1.495772 21 O 4.568815 5.371550 4.515302 4.516511 2.355882 22 O 5.192926 6.055532 5.922051 3.572972 3.506349 23 O 4.530700 5.070166 3.572092 5.923169 2.507847 16 17 18 19 20 16 H 0.000000 17 C 2.216717 0.000000 18 H 2.757782 1.090418 0.000000 19 C 3.379169 1.495772 2.268546 0.000000 20 C 2.268546 2.304206 3.379169 2.274467 0.000000 21 O 3.383681 2.355881 3.383680 1.410471 1.410475 22 O 4.566024 2.507846 2.930382 1.217493 3.405121 23 O 2.930387 3.506349 4.566025 3.405118 1.217491 21 22 23 21 O 0.000000 22 O 2.241136 0.000000 23 O 2.241136 4.446120 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1439723 0.7821865 0.6300757 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0560636029 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.851999603796E-01 A.U. after 12 cycles Convg = 0.2776D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.95D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.90D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001791914 0.000007027 0.001099593 2 6 0.002594726 0.000054244 0.001544882 3 6 0.002595394 -0.000055877 0.001545447 4 6 0.001792622 -0.000007995 0.001099881 5 1 0.000047822 0.000005761 0.000131707 6 1 0.000147474 -0.000016518 -0.000025202 7 1 0.000047924 -0.000005596 0.000131717 8 1 0.000147609 0.000016249 -0.000025160 9 6 0.000673711 0.000024116 0.000483016 10 1 0.000006322 -0.000003108 0.000011524 11 6 0.000673894 -0.000024671 0.000483125 12 1 0.000006332 0.000003097 0.000011516 13 1 0.000344019 0.000015847 0.000205871 14 1 0.000343911 -0.000016036 0.000205806 15 6 -0.002902592 0.000005656 -0.002217684 16 1 -0.000304422 0.000003051 -0.000238298 17 6 -0.002902210 -0.000003839 -0.002217202 18 1 -0.000304344 -0.000002852 -0.000238214 19 6 -0.001328001 -0.000002129 -0.000798634 20 6 -0.001327839 0.000002914 -0.000798638 21 8 -0.000618197 0.000000154 -0.000043966 22 8 -0.000763839 -0.000040956 -0.000176066 23 8 -0.000762230 0.000041461 -0.000175022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902592 RMS 0.000950003 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= -0.0000000907 Current lowest Hessian eigenvalue = 0.0000003933 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.84080 # 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 1.133859 0.761438 1.520218 2 6 0 1.771827 1.408035 0.348333 3 6 0 1.770177 -1.408945 0.349727 4 6 0 1.132811 -0.760442 1.520887 5 1 0 1.664972 1.127312 2.442975 6 1 0 0.072985 1.132444 1.602923 7 1 0 1.663170 -1.126232 2.444109 8 1 0 0.071404 -1.129921 1.603637 9 6 0 2.378607 0.722787 -0.635096 10 1 0 2.880034 1.230222 -1.472579 11 6 0 2.377791 -0.725379 -0.634359 12 1 0 2.878704 -1.234231 -1.471289 13 1 0 1.737106 -2.510320 0.347833 14 1 0 1.739998 2.509445 0.345326 15 6 0 -0.532239 -0.675379 -1.367175 16 1 0 0.035899 -1.379232 -1.976131 17 6 0 -0.531739 0.675090 -1.367354 18 1 0 0.036923 1.378360 -1.976495 19 6 0 -1.479508 1.137550 -0.306471 20 6 0 -1.480376 -1.136856 -0.306192 21 8 0 -2.037436 0.000638 0.314398 22 8 0 -1.836818 2.223501 0.112146 23 8 0 -1.838545 -2.222428 0.112670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482703 0.000000 3 C 2.546666 2.816981 0.000000 4 C 1.521880 2.546668 1.482703 0.000000 5 H 1.125799 2.116069 3.290191 2.167269 0.000000 6 H 1.126917 2.129792 3.302971 2.170940 1.800038 7 H 2.167265 3.290379 2.116084 1.125798 2.253545 8 H 2.170946 3.302794 2.129783 1.126919 2.887741 9 C 2.489231 1.343458 2.425766 2.898317 3.185504 10 H 3.496530 2.139033 3.393786 3.997046 4.101040 11 C 2.898308 2.425764 1.343459 2.489235 3.662043 12 H 3.997036 3.393785 2.139032 3.496533 4.729852 13 H 3.527434 3.918510 1.101874 2.191644 4.198475 14 H 2.191644 1.101873 3.918508 3.527432 2.513175 15 C 3.630064 3.548563 2.964285 3.334746 4.753385 16 H 4.244106 4.023112 2.901416 3.716887 5.335273 17 C 3.334629 2.964322 3.548293 3.629520 4.421386 18 H 3.716297 2.900964 4.023001 4.243480 4.716490 19 C 3.210599 3.327629 4.180393 3.710232 4.176998 20 C 3.711269 4.181112 3.327215 3.210709 4.751588 21 O 3.477058 4.061084 4.060306 3.476396 4.416793 22 O 3.597947 3.707167 5.124600 4.439275 4.347059 23 O 4.440702 5.125484 3.706862 3.598532 5.378263 6 7 8 9 10 6 H 0.000000 7 H 2.887542 0.000000 8 H 2.262366 1.800034 0.000000 9 C 3.239204 3.662270 3.710477 0.000000 10 H 4.165069 4.730125 4.787670 1.100135 0.000000 11 C 3.710669 3.185644 3.239090 1.448166 2.186147 12 H 4.787901 4.101162 4.164972 2.186146 2.464454 13 H 4.196937 2.513073 2.501421 3.439572 4.314145 14 H 2.501323 4.198682 4.196729 2.135695 2.498174 15 C 3.529306 4.421421 3.065407 3.311167 3.909735 16 H 4.372587 4.717047 3.588615 3.421277 3.892546 17 C 3.065520 4.752855 3.528263 3.001431 3.458242 18 H 3.588036 5.334734 4.371499 2.777159 2.891221 19 C 2.460904 4.750455 3.345933 3.894236 4.513757 20 C 3.347741 4.176858 2.460796 4.296301 5.096734 21 O 2.719404 4.415879 2.717997 4.574327 5.374632 22 O 2.657098 5.376679 4.136581 4.536554 5.074116 23 O 4.138836 4.347327 2.657905 5.197867 6.057953 11 12 13 14 15 11 C 0.000000 12 H 1.100135 0.000000 13 H 2.135695 2.498171 0.000000 14 H 3.439570 4.314145 5.019766 0.000000 15 C 3.001298 3.457989 3.384994 4.270694 0.000000 16 H 2.777109 2.890922 3.094233 4.838896 1.090420 17 C 3.311187 3.909915 4.270406 3.385103 1.350469 18 H 3.421507 3.893146 4.838900 3.093650 2.216542 19 C 4.296135 5.096682 4.907309 3.559798 2.304154 20 C 3.893901 4.513149 3.558981 4.908237 1.495864 21 O 4.573999 5.374199 4.533563 4.534763 2.355908 22 O 5.197701 6.057997 5.936122 3.595797 3.506255 23 O 4.536155 5.073254 3.594922 5.937232 2.507935 16 17 18 19 20 16 H 0.000000 17 C 2.216542 0.000000 18 H 2.757592 1.090420 0.000000 19 C 3.379114 1.495864 2.268597 0.000000 20 C 2.268597 2.304154 3.379115 2.274406 0.000000 21 O 3.383679 2.355907 3.383677 1.410436 1.410439 22 O 4.565923 2.507934 2.930459 1.217457 3.405005 23 O 2.930463 3.506255 4.565924 3.405002 1.217456 21 22 23 21 O 0.000000 22 O 2.241043 0.000000 23 O 2.241043 4.445930 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1412004 0.7764174 0.6271579 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4735291368 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.858172224304E-01 A.U. after 12 cycles Convg = 0.2767D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001686057 0.000005764 0.001020752 2 6 0.002354469 0.000037476 0.001390930 3 6 0.002355176 -0.000038960 0.001391465 4 6 0.001686671 -0.000006700 0.001021002 5 1 0.000055075 0.000005248 0.000118424 6 1 0.000139757 -0.000014224 -0.000013583 7 1 0.000055155 -0.000005117 0.000118436 8 1 0.000139874 0.000013984 -0.000013553 9 6 0.000734403 0.000018626 0.000506764 10 1 0.000018650 -0.000002654 0.000018006 11 6 0.000734661 -0.000019191 0.000506915 12 1 0.000018676 0.000002636 0.000018008 13 1 0.000303640 0.000014448 0.000179861 14 1 0.000303527 -0.000014614 0.000179796 15 6 -0.002750066 0.000002689 -0.002071997 16 1 -0.000297714 0.000003399 -0.000228038 17 6 -0.002749750 -0.000000980 -0.002071608 18 1 -0.000297652 -0.000003207 -0.000227973 19 6 -0.001237932 -0.000002877 -0.000733374 20 6 -0.001237786 0.000003617 -0.000733360 21 8 -0.000556053 0.000000148 -0.000021725 22 8 -0.000730123 -0.000037887 -0.000178020 23 8 -0.000728715 0.000038377 -0.000177125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750066 RMS 0.000886490 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 6.10631 # 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 1.142688 0.761431 1.525500 2 6 0 1.783888 1.408209 0.355556 3 6 0 1.782242 -1.409126 0.356953 4 6 0 1.141643 -0.760440 1.526170 5 1 0 1.669019 1.127780 2.450652 6 1 0 0.080962 1.131782 1.602253 7 1 0 1.667221 -1.126692 2.451786 8 1 0 0.079389 -1.129272 1.602969 9 6 0 2.382781 0.722819 -0.632410 10 1 0 2.881765 1.230114 -1.471428 11 6 0 2.381967 -0.725414 -0.631672 12 1 0 2.880437 -1.234125 -1.470138 13 1 0 1.755328 -2.510655 0.358719 14 1 0 1.758215 2.509769 0.356207 15 6 0 -0.546672 -0.675291 -1.378100 16 1 0 0.017583 -1.379172 -1.990620 17 6 0 -0.546171 0.675010 -1.378278 18 1 0 0.018610 1.378312 -1.990980 19 6 0 -1.485972 1.137521 -0.310231 20 6 0 -1.486839 -1.136823 -0.309952 21 8 0 -2.039614 0.000639 0.314435 22 8 0 -1.839723 2.223411 0.111457 23 8 0 -1.841445 -2.222336 0.111984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482642 0.000000 3 C 2.546733 2.817336 0.000000 4 C 1.521872 2.546735 1.482643 0.000000 5 H 1.125674 2.116899 3.291244 2.167526 0.000000 6 H 1.127082 2.128526 3.301718 2.170561 1.800478 7 H 2.167521 3.291431 2.116914 1.125672 2.254473 8 H 2.170568 3.301541 2.128517 1.127085 2.887867 9 C 2.489155 1.343320 2.425835 2.898267 3.190410 10 H 3.496516 2.138906 3.393746 3.996989 4.106572 11 C 2.898259 2.425833 1.343321 2.489159 3.666516 12 H 3.996981 3.393745 2.138906 3.496518 4.734841 13 H 3.527499 3.918970 1.101859 2.191530 4.197838 14 H 2.191530 1.101859 3.918968 3.527498 2.510886 15 C 3.653628 3.574639 2.995457 3.360423 4.776996 16 H 4.267452 4.048935 2.937008 3.743548 5.360686 17 C 3.360303 2.995486 3.574374 3.653088 4.446658 18 H 3.742957 2.936551 4.048827 4.266827 4.744967 19 C 3.228189 3.347914 4.196638 3.725451 4.192438 20 C 3.726481 4.197350 3.347507 3.228301 4.765375 21 O 3.488915 4.074569 4.073797 3.488257 4.425813 22 O 3.609942 3.722190 5.135584 4.448969 4.357007 23 O 4.450387 5.136461 3.721885 3.610523 5.386650 6 7 8 9 10 6 H 0.000000 7 H 2.887668 0.000000 8 H 2.261054 1.800475 0.000000 9 C 3.234090 3.666740 3.705776 0.000000 10 H 4.159529 4.735109 4.782461 1.100129 0.000000 11 C 3.705971 3.190548 3.233974 1.448233 2.186110 12 H 4.782694 4.106693 4.159429 2.186110 2.464239 13 H 4.197288 2.510786 2.503028 3.439679 4.314123 14 H 2.502930 4.198045 4.197081 2.135564 2.498025 15 C 3.541460 4.446697 3.079744 3.330534 3.923449 16 H 4.383794 4.745527 3.602798 3.443438 3.909153 17 C 3.079854 4.776466 3.540422 3.022807 3.473839 18 H 3.602220 5.360143 4.382709 2.804405 2.913684 19 C 2.472430 4.764245 3.353959 3.904232 4.520407 20 C 3.355755 4.192302 2.472325 4.305370 5.102560 21 O 2.726683 4.424903 2.725287 4.579917 5.377814 22 O 2.665175 5.385071 4.141024 4.542538 5.077855 23 O 4.143266 4.357275 2.665976 5.203090 6.060967 11 12 13 14 15 11 C 0.000000 12 H 1.100129 0.000000 13 H 2.135565 2.498023 0.000000 14 H 3.439677 4.314123 5.020425 0.000000 15 C 3.022680 3.473592 3.418232 4.297083 0.000000 16 H 2.804363 2.913396 3.133594 4.864284 1.090419 17 C 3.330555 3.923630 4.296803 3.418328 1.350301 18 H 3.443667 3.909752 4.864293 3.133003 2.216405 19 C 4.305207 5.102511 4.925719 3.584962 2.304108 20 C 3.903898 4.519801 3.584158 4.926639 1.495950 21 O 4.579590 5.377383 4.550840 4.552030 2.355935 22 O 5.202929 6.061015 5.949531 3.617604 3.506171 23 O 4.542137 5.076992 3.616737 5.950631 2.508015 16 17 18 19 20 16 H 0.000000 17 C 2.216404 0.000000 18 H 2.757485 1.090420 0.000000 19 C 3.379073 1.495950 2.268626 0.000000 20 C 2.268627 2.304108 3.379073 2.274344 0.000000 21 O 3.383670 2.355934 3.383668 1.410400 1.410403 22 O 4.565843 2.508014 2.930500 1.217422 3.404891 23 O 2.930504 3.506170 4.565844 3.404889 1.217421 21 22 23 21 O 0.000000 22 O 2.240954 0.000000 23 O 2.240954 4.445748 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1385125 0.7706455 0.6241957 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8906925753 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.863932641226E-01 A.U. after 11 cycles Convg = 0.9760D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.19D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.00 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 0.001576731 0.000004662 0.000942229 2 6 0.002135955 0.000025355 0.001252472 3 6 0.002136688 -0.000026703 0.001252982 4 6 0.001577264 -0.000005561 0.000942444 5 1 0.000059693 0.000004680 0.000106367 6 1 0.000131461 -0.000012134 -0.000004427 7 1 0.000059755 -0.000004577 0.000106381 8 1 0.000131563 0.000011920 -0.000004409 9 6 0.000791180 0.000013718 0.000526125 10 1 0.000030540 -0.000002232 0.000023850 11 6 0.000791492 -0.000014294 0.000526303 12 1 0.000030579 0.000002209 0.000023859 13 1 0.000267403 0.000012581 0.000156870 14 1 0.000267288 -0.000012725 0.000156807 15 6 -0.002612705 0.000000191 -0.001941353 16 1 -0.000290682 0.000003969 -0.000217478 17 6 -0.002612457 0.000001420 -0.001941050 18 1 -0.000290634 -0.000003783 -0.000217429 19 6 -0.001154753 -0.000003596 -0.000674083 20 6 -0.001154625 0.000004293 -0.000674056 21 8 -0.000488683 0.000000137 0.000006301 22 8 -0.000692134 -0.000034771 -0.000174736 23 8 -0.000690919 0.000035241 -0.000173971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612705 RMS 0.000828563 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 6.37183 # 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 1.151492 0.761425 1.530702 2 6 0 1.795598 1.408334 0.362500 3 6 0 1.793956 -1.409258 0.363900 4 6 0 1.150450 -0.760440 1.531373 5 1 0 1.673523 1.128207 2.457979 6 1 0 0.089022 1.131176 1.602070 7 1 0 1.671728 -1.127112 2.459115 8 1 0 0.087455 -1.128680 1.602787 9 6 0 2.387544 0.722842 -0.629413 10 1 0 2.884381 1.230014 -1.469769 11 6 0 2.386731 -0.725440 -0.628674 12 1 0 2.883056 -1.234027 -1.468478 13 1 0 1.772490 -2.510881 0.368867 14 1 0 1.775369 2.509985 0.366350 15 6 0 -0.561350 -0.675210 -1.389065 16 1 0 -0.001472 -1.379152 -2.005515 17 6 0 -0.560848 0.674939 -1.389241 18 1 0 -0.000442 1.378303 -2.005872 19 6 0 -1.492428 1.137492 -0.313921 20 6 0 -1.493295 -1.136789 -0.313642 21 8 0 -2.041648 0.000639 0.314610 22 8 0 -1.842657 2.223327 0.110743 23 8 0 -1.844375 -2.222250 0.111274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482585 0.000000 3 C 2.546773 2.817593 0.000000 4 C 1.521865 2.546774 1.482585 0.000000 5 H 1.125561 2.117642 3.292172 2.167761 0.000000 6 H 1.127233 2.127381 3.300556 2.170217 1.800898 7 H 2.167757 3.292358 2.117657 1.125559 2.255320 8 H 2.170223 3.300379 2.127372 1.127235 2.887993 9 C 2.489058 1.343202 2.425875 2.898193 3.194705 10 H 3.496471 2.138799 3.393690 3.996909 4.111417 11 C 2.898187 2.425873 1.343203 2.489060 3.670436 12 H 3.996902 3.393688 2.138798 3.496473 4.739218 13 H 3.527532 3.919289 1.101844 2.191438 4.197278 14 H 2.191438 1.101843 3.919287 3.527532 2.508904 15 C 3.677335 3.600603 3.026414 3.386220 4.800700 16 H 4.291413 4.075173 2.972978 3.770850 5.386579 17 C 3.386098 3.026434 3.600345 3.676798 4.472021 18 H 3.770258 2.972515 4.075068 4.290789 4.773958 19 C 3.245671 3.367791 4.212564 3.740596 4.207941 20 C 3.741620 4.213269 3.367390 3.245783 4.779207 21 O 3.500545 4.087585 4.086820 3.499892 4.434854 22 O 3.621929 3.736910 5.146330 4.458671 4.367188 23 O 4.460080 5.147198 3.736606 3.622505 5.395200 6 7 8 9 10 6 H 0.000000 7 H 2.887794 0.000000 8 H 2.259857 1.800895 0.000000 9 C 3.229467 3.670658 3.701521 0.000000 10 H 4.154516 4.739484 4.777744 1.100123 0.000000 11 C 3.701718 3.194841 3.229349 1.448283 2.186069 12 H 4.777979 4.111537 4.154414 2.186069 2.464042 13 H 4.197551 2.508805 2.504472 3.439741 4.314069 14 H 2.504373 4.197485 4.197346 2.135458 2.497912 15 C 3.554280 4.472062 3.094796 3.350761 3.938205 16 H 4.395976 4.774520 3.618078 3.466905 3.927202 17 C 3.094903 4.800170 3.553248 3.045102 3.490587 18 H 3.617502 5.386034 4.394895 2.833151 2.937958 19 C 2.484360 4.778080 3.362341 3.914799 4.527804 20 C 3.364126 4.207807 2.484257 4.314956 5.109054 21 O 2.734121 4.433947 2.732735 4.585902 5.381555 22 O 2.673618 5.393625 4.145778 4.549053 5.082281 23 O 4.148007 4.367455 2.674410 5.208773 6.064565 11 12 13 14 15 11 C 0.000000 12 H 1.100123 0.000000 13 H 2.135458 2.497910 0.000000 14 H 3.439740 4.314068 5.020867 0.000000 15 C 3.044980 3.490347 3.450627 4.322870 0.000000 16 H 2.833116 2.937682 3.172609 4.889610 1.090416 17 C 3.350783 3.938389 4.322599 3.450710 1.350150 18 H 3.467132 3.927801 4.889624 3.172009 2.216300 19 C 4.314796 5.109009 4.943330 3.609017 2.304068 20 C 3.914467 4.527201 3.608226 4.944240 1.496031 21 O 4.585577 5.381126 4.567092 4.568272 2.355963 22 O 5.208617 6.064619 5.962268 3.638355 3.506093 23 O 4.548650 5.081418 3.637495 5.963359 2.508087 16 17 18 19 20 16 H 0.000000 17 C 2.216299 0.000000 18 H 2.757455 1.090416 0.000000 19 C 3.379043 1.496032 2.268636 0.000000 20 C 2.268636 2.304068 3.379044 2.274281 0.000000 21 O 3.383655 2.355962 3.383654 1.410364 1.410367 22 O 4.565782 2.508086 2.930508 1.217390 3.404781 23 O 2.930512 3.506093 4.565782 3.404779 1.217389 21 22 23 21 O 0.000000 22 O 2.240870 0.000000 23 O 2.240870 4.445577 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1359090 0.7648860 0.6211969 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.3088911135 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869319439046E-01 A.U. after 11 cycles Convg = 0.9026D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001466172 0.000003729 0.000865109 2 6 0.001938684 0.000016854 0.001128710 3 6 0.001939424 -0.000018076 0.001129190 4 6 0.001466628 -0.000004583 0.000865292 5 1 0.000062000 0.000004081 0.000095467 6 1 0.000122844 -0.000010260 0.000002449 7 1 0.000062047 -0.000004003 0.000095480 8 1 0.000122931 0.000010070 0.000002458 9 6 0.000842822 0.000009443 0.000541322 10 1 0.000041752 -0.000001848 0.000029045 11 6 0.000843182 -0.000010031 0.000541525 12 1 0.000041804 0.000001818 0.000029063 13 1 0.000235179 0.000010514 0.000136721 14 1 0.000235061 -0.000010639 0.000136659 15 6 -0.002489043 -0.000001933 -0.001823975 16 1 -0.000283504 0.000004717 -0.000206873 17 6 -0.002488841 0.000003456 -0.001823739 18 1 -0.000283467 -0.000004538 -0.000206836 19 6 -0.001077963 -0.000004272 -0.000620267 20 6 -0.001077835 0.000004928 -0.000620222 21 8 -0.000418524 0.000000123 0.000037281 22 8 -0.000651190 -0.000031832 -0.000167251 23 8 -0.000650162 0.000032282 -0.000166609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489043 RMS 0.000775981 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.63735 # 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 1.160203 0.761420 1.535787 2 6 0 1.806950 1.408420 0.369166 3 6 0 1.805313 -1.409351 0.370569 4 6 0 1.159163 -0.760439 1.536460 5 1 0 1.678368 1.128589 2.464956 6 1 0 0.097085 1.130630 1.602292 7 1 0 1.676576 -1.127490 2.466092 8 1 0 0.095525 -1.128146 1.603009 9 6 0 2.392910 0.722857 -0.626110 10 1 0 2.887931 1.229922 -1.467593 11 6 0 2.392100 -0.725459 -0.625370 12 1 0 2.886611 -1.233937 -1.466300 13 1 0 1.788601 -2.511024 0.378300 14 1 0 1.791473 2.510118 0.375776 15 6 0 -0.576281 -0.675138 -1.400074 16 1 0 -0.021227 -1.379164 -2.020766 17 6 0 -0.575778 0.674876 -1.400248 18 1 0 -0.020195 1.378327 -2.021120 19 6 0 -1.498866 1.137462 -0.317539 20 6 0 -1.499732 -1.136756 -0.317259 21 8 0 -2.043496 0.000640 0.314950 22 8 0 -1.845593 2.223249 0.110025 23 8 0 -1.847306 -2.222170 0.110558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482531 0.000000 3 C 2.546792 2.817772 0.000000 4 C 1.521860 2.546793 1.482531 0.000000 5 H 1.125461 2.118295 3.292979 2.167973 0.000000 6 H 1.127368 2.126360 3.299498 2.169905 1.801290 7 H 2.167968 3.293165 2.118310 1.125459 2.256080 8 H 2.169912 3.299320 2.126349 1.127370 2.888114 9 C 2.488947 1.343101 2.425892 2.898104 3.198418 10 H 3.496403 2.138706 3.393621 3.996813 4.115611 11 C 2.898099 2.425890 1.343101 2.488949 3.673829 12 H 3.996807 3.393620 2.138706 3.496404 4.743011 13 H 3.527542 3.919498 1.101827 2.191364 4.196793 14 H 2.191364 1.101826 3.919497 3.527541 2.507207 15 C 3.701129 3.626460 3.057161 3.412077 4.824451 16 H 4.315895 4.101784 3.009259 3.798684 5.412869 17 C 3.411953 3.057173 3.626208 3.700595 4.497425 18 H 3.798092 3.008792 4.101683 4.315273 4.803370 19 C 3.262955 3.387241 4.228162 3.755591 4.223408 20 C 3.756608 4.228859 3.386847 3.263068 4.792997 21 O 3.511825 4.100088 4.099329 3.511176 4.443767 22 O 3.633807 3.751290 5.156819 4.468297 4.377474 23 O 4.469698 5.157679 3.750987 3.634379 5.403809 6 7 8 9 10 6 H 0.000000 7 H 2.887914 0.000000 8 H 2.258777 1.801287 0.000000 9 C 3.225347 3.674049 3.697724 0.000000 10 H 4.150045 4.743275 4.773533 1.100116 0.000000 11 C 3.697923 3.198553 3.225227 1.448316 2.186025 12 H 4.773771 4.115729 4.149941 2.186025 2.463860 13 H 4.197741 2.507109 2.505748 3.439770 4.313992 14 H 2.505649 4.197000 4.197536 2.135370 2.497825 15 C 3.567691 4.497469 3.110473 3.371869 3.954059 16 H 4.409038 4.803933 3.634334 3.491649 3.946712 17 C 3.110580 4.823920 3.566663 3.068338 3.508546 18 H 3.633761 5.412321 4.407960 2.863349 2.964054 19 C 2.496569 4.791872 3.370989 3.925944 4.535986 20 C 3.372765 4.223276 2.496467 4.325067 5.116251 21 O 2.741572 4.442862 2.740194 4.592264 5.385867 22 O 2.682289 5.402238 4.150758 4.556092 5.087419 23 O 4.152975 4.377740 2.683074 5.214911 6.068770 11 12 13 14 15 11 C 0.000000 12 H 1.100116 0.000000 13 H 2.135370 2.497824 0.000000 14 H 3.439768 4.313991 5.021144 0.000000 15 C 3.068222 3.508314 3.482206 4.348075 0.000000 16 H 2.863321 2.963789 3.211246 4.914856 1.090412 17 C 3.371894 3.954246 4.347813 3.482277 1.350014 18 H 3.491876 3.947312 4.914876 3.210639 2.216224 19 C 4.324911 5.116209 4.960150 3.631970 2.304032 20 C 3.925615 4.535388 3.631191 4.961050 1.496108 21 O 4.591942 5.385442 4.582297 4.583467 2.355992 22 O 5.214760 6.068829 5.974335 3.658028 3.506023 23 O 4.555689 5.086556 3.657177 5.975417 2.508151 16 17 18 19 20 16 H 0.000000 17 C 2.216224 0.000000 18 H 2.757491 1.090412 0.000000 19 C 3.379025 1.496108 2.268628 0.000000 20 C 2.268628 2.304032 3.379025 2.274218 0.000000 21 O 3.383637 2.355991 3.383636 1.410329 1.410332 22 O 4.565738 2.508150 2.930486 1.217359 3.404677 23 O 2.930490 3.506023 4.565738 3.404674 1.217358 21 22 23 21 O 0.000000 22 O 2.240792 0.000000 23 O 2.240792 4.445419 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1333906 0.7591544 0.6181702 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.7295621670 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874369172466E-01 A.U. after 11 cycles Convg = 0.8880D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.99D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.89D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.60D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.90 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 0.001356371 0.000002964 0.000790363 2 6 0.001761967 0.000011066 0.001018741 3 6 0.001762711 -0.000012173 0.001019199 4 6 0.001356767 -0.000003773 0.000790515 5 1 0.000062330 0.000003482 0.000085651 6 1 0.000114126 -0.000008611 0.000007264 7 1 0.000062361 -0.000003423 0.000085667 8 1 0.000114202 0.000008443 0.000007261 9 6 0.000888292 0.000005833 0.000552655 10 1 0.000052089 -0.000001503 0.000033615 11 6 0.000888684 -0.000006432 0.000552867 12 1 0.000052145 0.000001468 0.000033635 13 1 0.000206823 0.000008458 0.000119229 14 1 0.000206706 -0.000008568 0.000119168 15 6 -0.002377681 -0.000003758 -0.001718267 16 1 -0.000276313 0.000005592 -0.000196407 17 6 -0.002377522 0.000005200 -0.001718091 18 1 -0.000276287 -0.000005419 -0.000196381 19 6 -0.001007154 -0.000004902 -0.000571556 20 6 -0.001007043 0.000005516 -0.000571512 21 8 -0.000347652 0.000000114 0.000068937 22 8 -0.000608390 -0.000029217 -0.000156546 23 8 -0.000607528 0.000029642 -0.000156008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377681 RMS 0.000728476 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.90286 # 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 1.168755 0.761415 1.540721 2 6 0 1.817946 1.408477 0.375556 3 6 0 1.816313 -1.409415 0.376962 4 6 0 1.167718 -0.760440 1.541394 5 1 0 1.683434 1.128926 2.471584 6 1 0 0.105078 1.130143 1.602827 7 1 0 1.681644 -1.127822 2.472722 8 1 0 0.103523 -1.127671 1.603543 9 6 0 2.398880 0.722865 -0.622511 10 1 0 2.892443 1.229837 -1.464897 11 6 0 2.398073 -0.725471 -0.621769 12 1 0 2.891127 -1.233855 -1.463602 13 1 0 1.803694 -2.511106 0.387049 14 1 0 1.806558 2.510191 0.384520 15 6 0 -0.591467 -0.675072 -1.411125 16 1 0 -0.041639 -1.379204 -2.036323 17 6 0 -0.590962 0.674819 -1.411299 18 1 0 -0.040606 1.378379 -2.036675 19 6 0 -1.505275 1.137434 -0.321080 20 6 0 -1.506140 -1.136723 -0.320800 21 8 0 -2.045122 0.000641 0.315473 22 8 0 -1.848503 2.223178 0.109320 23 8 0 -1.850212 -2.222097 0.109856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482480 0.000000 3 C 2.546795 2.817892 0.000000 4 C 1.521855 2.546797 1.482480 0.000000 5 H 1.125373 2.118862 3.293671 2.168160 0.000000 6 H 1.127487 2.125460 3.298549 2.169626 1.801651 7 H 2.168155 3.293857 2.118877 1.125372 2.256749 8 H 2.169634 3.298370 2.125449 1.127489 2.888224 9 C 2.488828 1.343014 2.425891 2.898006 3.201589 10 H 3.496321 2.138627 3.393545 3.996707 4.119195 11 C 2.898002 2.425890 1.343014 2.488830 3.676728 12 H 3.996702 3.393544 2.138626 3.496322 4.746256 13 H 3.527534 3.919626 1.101810 2.191304 4.196377 14 H 2.191303 1.101810 3.919625 3.527534 2.505771 15 C 3.724952 3.652215 3.087704 3.437933 4.848197 16 H 4.340800 4.128727 3.045791 3.826941 5.439469 17 C 3.437808 3.087708 3.651969 3.724422 4.522817 18 H 3.826351 3.045321 4.128630 4.340181 4.833109 19 C 3.279959 3.406253 4.243424 3.770361 4.238740 20 C 3.771372 4.244113 3.405866 3.280072 4.806657 21 O 3.522644 4.112044 4.111291 3.521998 4.452412 22 O 3.645478 3.765298 5.167034 4.477767 4.387740 23 O 4.479161 5.167886 3.764998 3.646045 5.412372 6 7 8 9 10 6 H 0.000000 7 H 2.888024 0.000000 8 H 2.257814 1.801648 0.000000 9 C 3.221728 3.676947 3.694383 0.000000 10 H 4.146116 4.746518 4.769827 1.100109 0.000000 11 C 3.694585 3.201723 3.221606 1.448337 2.185977 12 H 4.770068 4.119313 4.146010 2.185977 2.463693 13 H 4.197869 2.505674 2.506858 3.439772 4.313901 14 H 2.506758 4.196585 4.197664 2.135297 2.497759 15 C 3.581604 4.522862 3.126673 3.393865 3.971045 16 H 4.422868 4.833672 3.651434 3.517627 3.967678 17 C 3.126779 4.847666 3.580580 3.092516 3.527752 18 H 3.650866 5.438920 4.421793 2.894935 2.991951 19 C 2.508926 4.805535 3.379808 3.937659 4.544973 20 C 3.381575 4.238609 2.508824 4.335698 5.124168 21 O 2.748894 4.451509 2.747524 4.598976 5.390751 22 O 2.691054 5.410805 4.155875 4.563637 5.093276 23 O 4.158081 4.388004 2.691831 5.221490 6.073589 11 12 13 14 15 11 C 0.000000 12 H 1.100109 0.000000 13 H 2.135297 2.497757 0.000000 14 H 3.439770 4.313900 5.021299 0.000000 15 C 3.092406 3.527528 3.513011 4.372730 0.000000 16 H 2.894914 2.991698 3.249491 4.940011 1.090406 17 C 3.393892 3.971237 4.372477 3.513070 1.349891 18 H 3.517854 3.968279 4.940038 3.248876 2.216173 19 C 4.335546 5.124131 4.976200 3.653844 2.304001 20 C 3.937333 4.544380 3.653078 4.977090 1.496180 21 O 4.598657 5.390329 4.596453 4.597613 2.356022 22 O 5.221344 6.073653 5.985744 3.676626 3.505959 23 O 4.563233 5.092415 3.675785 5.986816 2.508208 16 17 18 19 20 16 H 0.000000 17 C 2.216173 0.000000 18 H 2.757583 1.090406 0.000000 19 C 3.379017 1.496180 2.268607 0.000000 20 C 2.268607 2.304001 3.379017 2.274157 0.000000 21 O 3.383616 2.356021 3.383615 1.410295 1.410298 22 O 4.565709 2.508207 2.930439 1.217329 3.404578 23 O 2.930442 3.505958 4.565709 3.404576 1.217328 21 22 23 21 O 0.000000 22 O 2.240721 0.000000 23 O 2.240721 4.445276 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1309575 0.7534658 0.6151248 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1541948021 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.879116044820E-01 A.U. after 11 cycles Convg = 0.8382D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.96D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.82D-07 Max=9.68D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001249049 0.000002364 0.000718798 2 6 0.001604864 0.000007226 0.000921567 3 6 0.001605600 -0.000008229 0.000922000 4 6 0.001249385 -0.000003125 0.000718920 5 1 0.000061010 0.000002901 0.000076863 6 1 0.000105495 -0.000007186 0.000010255 7 1 0.000061030 -0.000002857 0.000076876 8 1 0.000105560 0.000007037 0.000010245 9 6 0.000926801 0.000002928 0.000560461 10 1 0.000061370 -0.000001205 0.000037580 11 6 0.000927212 -0.000003537 0.000560680 12 1 0.000061431 0.000001166 0.000037605 13 1 0.000182122 0.000006571 0.000104170 14 1 0.000182007 -0.000006667 0.000104110 15 6 -0.002277251 -0.000005329 -0.001622761 16 1 -0.000269193 0.000006544 -0.000186207 17 6 -0.002277128 0.000006699 -0.001622630 18 1 -0.000269174 -0.000006377 -0.000186187 19 6 -0.000941961 -0.000005484 -0.000527574 20 6 -0.000941867 0.000006063 -0.000527525 21 8 -0.000277826 0.000000098 0.000099458 22 8 -0.000564623 -0.000026994 -0.000143575 23 8 -0.000563912 0.000027393 -0.000143130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277251 RMS 0.000685719 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 7.16837 # 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 1.177091 0.761410 1.545471 2 6 0 1.828592 1.408511 0.381679 3 6 0 1.826964 -1.409456 0.383088 4 6 0 1.176056 -0.760440 1.546145 5 1 0 1.688602 1.129217 2.477872 6 1 0 0.112932 1.129712 1.603580 7 1 0 1.686813 -1.128110 2.479011 8 1 0 0.111382 -1.127251 1.604295 9 6 0 2.405444 0.722868 -0.618630 10 1 0 2.897921 1.229759 -1.461691 11 6 0 2.404640 -0.725478 -0.617887 12 1 0 2.896611 -1.233780 -1.460394 13 1 0 1.817819 -2.511145 0.395159 14 1 0 1.820673 2.510222 0.392625 15 6 0 -0.606903 -0.675012 -1.422214 16 1 0 -0.062663 -1.379266 -2.052136 17 6 0 -0.606398 0.674768 -1.422387 18 1 0 -0.061628 1.378453 -2.052486 19 6 0 -1.511643 1.137406 -0.324543 20 6 0 -1.512507 -1.136691 -0.324263 21 8 0 -2.046496 0.000641 0.316190 22 8 0 -1.851361 2.223114 0.108645 23 8 0 -1.853066 -2.222031 0.109183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482432 0.000000 3 C 2.546788 2.817968 0.000000 4 C 1.521851 2.546789 1.482432 0.000000 5 H 1.125298 2.119346 3.294256 2.168322 0.000000 6 H 1.127589 2.124678 3.297708 2.169379 1.801977 7 H 2.168317 3.294442 2.119361 1.125297 2.257328 8 H 2.169387 3.297528 2.124667 1.127592 2.888323 9 C 2.488708 1.342939 2.425878 2.897904 3.204263 10 H 3.496231 2.138558 3.393466 3.996597 4.122222 11 C 2.897901 2.425876 1.342939 2.488709 3.679174 12 H 3.996593 3.393465 2.138558 3.496232 4.748997 13 H 3.527516 3.919695 1.101793 2.191254 4.196025 14 H 2.191254 1.101793 3.919694 3.527516 2.504570 15 C 3.748746 3.677871 3.118049 3.463726 4.871884 16 H 4.366035 4.155960 3.082518 3.855515 5.466295 17 C 3.463600 3.118045 3.677632 3.748219 4.548139 18 H 3.854927 3.082043 4.155867 4.365418 4.863082 19 C 3.296607 3.424823 4.258349 3.784841 4.253841 20 C 3.785846 4.259031 3.424443 3.296720 4.820103 21 O 3.532905 4.123432 4.122686 3.532262 4.460662 22 O 3.656853 3.778912 5.176964 4.487010 4.397862 23 O 4.488397 5.177809 3.778614 3.657416 5.420790 6 7 8 9 10 6 H 0.000000 7 H 2.888121 0.000000 8 H 2.256964 1.801975 0.000000 9 C 3.218594 3.679392 3.691484 0.000000 10 H 4.142711 4.749259 4.766610 1.100102 0.000000 11 C 3.691689 3.204397 3.218469 1.448347 2.185929 12 H 4.766854 4.122340 4.142604 2.185929 2.463540 13 H 4.197947 2.504473 2.507807 3.439755 4.313801 14 H 2.507707 4.196234 4.197741 2.135234 2.497706 15 C 3.595917 4.548185 3.143280 3.416731 3.989174 16 H 4.437348 4.863644 3.669235 3.544779 3.990075 17 C 3.143387 4.871354 3.594897 3.117616 3.548213 18 H 3.668673 5.465745 4.436274 2.927828 3.021602 19 C 2.521302 4.818983 3.388701 3.949924 4.554765 20 C 3.390459 4.253712 2.521198 4.346832 5.132806 21 O 2.755958 4.459761 2.754594 4.606004 5.396189 22 O 2.699779 5.419226 4.161042 4.571658 5.099842 23 O 4.163239 4.398124 2.700548 5.228485 6.079012 11 12 13 14 15 11 C 0.000000 12 H 1.100102 0.000000 13 H 2.135235 2.497705 0.000000 14 H 3.439753 4.313800 5.021368 0.000000 15 C 3.117512 3.547998 3.543093 4.396872 0.000000 16 H 2.927814 3.021362 3.287342 4.965070 1.090400 17 C 3.416762 3.989370 4.396629 3.543139 1.349781 18 H 3.545008 3.990678 4.965104 3.286720 2.216143 19 C 4.346683 5.132775 4.991513 3.674682 2.303973 20 C 3.949601 4.554178 3.673930 4.992393 1.496249 21 O 4.605688 5.395771 4.609581 4.610730 2.356053 22 O 5.228344 6.079082 5.996514 3.694172 3.505901 23 O 4.571254 5.098985 3.693341 5.997576 2.508260 16 17 18 19 20 16 H 0.000000 17 C 2.216142 0.000000 18 H 2.757719 1.090400 0.000000 19 C 3.379016 1.496249 2.268575 0.000000 20 C 2.268575 2.303973 3.379016 2.274096 0.000000 21 O 3.383593 2.356052 3.383592 1.410263 1.410266 22 O 4.565693 2.508259 2.930372 1.217302 3.404485 23 O 2.930375 3.505900 4.565693 3.404483 1.217301 21 22 23 21 O 0.000000 22 O 2.240656 0.000000 23 O 2.240656 4.445146 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1286100 0.7478348 0.6120700 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5842617448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.883591427996E-01 A.U. after 11 cycles Convg = 0.7850D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.44D-03 Max=4.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.04D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001145590 0.000001909 0.000651031 2 6 0.001466077 0.000004720 0.000836052 3 6 0.001466804 -0.000005635 0.000836465 4 6 0.001145875 -0.000002620 0.000651126 5 1 0.000058367 0.000002358 0.000069027 6 1 0.000097095 -0.000005977 0.000011687 7 1 0.000058377 -0.000002325 0.000069040 8 1 0.000097151 0.000005845 0.000011669 9 6 0.000957846 0.000000712 0.000565084 10 1 0.000069473 -0.000000957 0.000040976 11 6 0.000958263 -0.000001326 0.000565302 12 1 0.000069538 0.000000914 0.000041004 13 1 0.000160810 0.000004945 0.000091308 14 1 0.000160696 -0.000005030 0.000091248 15 6 -0.002186343 -0.000006685 -0.001536032 16 1 -0.000262179 0.000007520 -0.000176342 17 6 -0.002186246 0.000007992 -0.001535938 18 1 -0.000262167 -0.000007359 -0.000176328 19 6 -0.000881972 -0.000006016 -0.000487969 20 6 -0.000881889 0.000006558 -0.000487924 21 8 -0.000210469 0.000000083 0.000127504 22 8 -0.000520636 -0.000025193 -0.000129180 23 8 -0.000520062 0.000025566 -0.000128812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186343 RMS 0.000647303 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 7.43389 # 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 1.185162 0.761405 1.550014 2 6 0 1.838901 1.408530 0.387548 3 6 0 1.837279 -1.409481 0.388960 4 6 0 1.184129 -0.760440 1.550688 5 1 0 1.693757 1.129464 2.483832 6 1 0 0.120588 1.129335 1.604452 7 1 0 1.691969 -1.128355 2.484973 8 1 0 0.119042 -1.126884 1.605165 9 6 0 2.412576 0.722866 -0.614485 10 1 0 2.904347 1.229687 -1.457992 11 6 0 2.411775 -0.725481 -0.613740 12 1 0 2.903042 -1.233712 -1.456692 13 1 0 1.831042 -2.511155 0.402683 14 1 0 1.833887 2.510223 0.400143 15 6 0 -0.622583 -0.674958 -1.433332 16 1 0 -0.084248 -1.379343 -2.068151 17 6 0 -0.622077 0.674723 -1.433505 18 1 0 -0.083212 1.378543 -2.068500 19 6 0 -1.517958 1.137379 -0.327926 20 6 0 -1.518821 -1.136660 -0.327646 21 8 0 -2.047595 0.000642 0.317107 22 8 0 -1.854141 2.223057 0.108014 23 8 0 -1.855844 -2.221972 0.108554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482387 0.000000 3 C 2.546773 2.818012 0.000000 4 C 1.521846 2.546774 1.482387 0.000000 5 H 1.125235 2.119753 3.294743 2.168460 0.000000 6 H 1.127676 2.124007 3.296974 2.169161 1.802268 7 H 2.168455 3.294930 2.119768 1.125233 2.257821 8 H 2.169169 3.296792 2.123995 1.127679 2.888407 9 C 2.488591 1.342873 2.425855 2.897802 3.206492 10 H 3.496138 2.138499 3.393387 3.996488 4.124749 11 C 2.897799 2.425854 1.342873 2.488592 3.681213 12 H 3.996484 3.393385 2.138499 3.496139 4.751285 13 H 3.527489 3.919722 1.101777 2.191213 4.195729 14 H 2.191212 1.101776 3.919722 3.527490 2.503576 15 C 3.772457 3.703435 3.148205 3.489397 4.895462 16 H 4.391506 4.183444 3.119386 3.884305 5.493266 17 C 3.489271 3.148193 3.703204 3.771934 4.573337 18 H 3.883719 3.118909 4.183357 4.390892 4.893199 19 C 3.312834 3.442954 4.272942 3.798971 4.268626 20 C 3.799971 4.273616 3.442581 3.312947 4.833259 21 O 3.542533 4.134243 4.133503 3.541893 4.468406 22 O 3.667854 3.792117 5.186602 4.495959 4.407725 23 O 4.497340 5.187440 3.791824 3.668414 5.428973 6 7 8 9 10 6 H 0.000000 7 H 2.888203 0.000000 8 H 2.256220 1.802266 0.000000 9 C 3.215915 3.681431 3.689001 0.000000 10 H 4.139800 4.751547 4.763852 1.100095 0.000000 11 C 3.689208 3.206626 3.215788 1.448348 2.185880 12 H 4.764100 4.124866 4.139691 2.185880 2.463400 13 H 4.197984 2.503479 2.508608 3.439725 4.313698 14 H 2.508507 4.195940 4.197776 2.135180 2.497663 15 C 3.610527 4.573383 3.160176 3.440438 4.008430 16 H 4.452352 4.893759 3.687589 3.573033 4.013855 17 C 3.160286 4.894933 3.609510 3.143602 3.569909 18 H 3.687034 5.492715 4.451280 2.961930 3.052930 19 C 2.533571 4.832140 3.397572 3.962705 4.565342 20 C 3.399323 4.268497 2.533466 4.358440 5.142149 21 O 2.762648 4.467506 2.761290 4.613306 5.402152 22 O 2.708341 5.427411 4.166175 4.580115 5.107090 23 O 4.168363 4.407986 2.709102 5.235864 6.085017 11 12 13 14 15 11 C 0.000000 12 H 1.100096 0.000000 13 H 2.135181 2.497662 0.000000 14 H 3.439723 4.313697 5.021380 0.000000 15 C 3.143503 3.569703 3.572512 4.420549 0.000000 16 H 2.961922 3.052702 3.324809 4.990035 1.090393 17 C 3.440472 4.008631 4.420316 3.572546 1.349681 18 H 3.573263 4.014461 4.990077 3.324179 2.216129 19 C 4.358295 5.142122 5.006135 3.694543 2.303949 20 C 3.962386 4.564760 3.693805 5.007004 1.496314 21 O 4.612993 5.401740 4.621717 4.622856 2.356084 22 O 5.235728 6.085092 6.006677 3.710708 3.505848 23 O 4.579713 5.106236 3.709888 6.007730 2.508306 16 17 18 19 20 16 H 0.000000 17 C 2.216128 0.000000 18 H 2.757887 1.090394 0.000000 19 C 3.379023 1.496314 2.268535 0.000000 20 C 2.268535 2.303949 3.379023 2.274039 0.000000 21 O 3.383570 2.356083 3.383568 1.410232 1.410235 22 O 4.565687 2.508306 2.930291 1.217276 3.404399 23 O 2.930294 3.505848 4.565688 3.404397 1.217275 21 22 23 21 O 0.000000 22 O 2.240597 0.000000 23 O 2.240597 4.445029 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1263479 0.7422746 0.6090149 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.0211464487 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.887823384413E-01 A.U. after 11 cycles Convg = 0.7284D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.42D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.87D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.69D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.60D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001047026 0.000001584 0.000587463 2 6 0.001343997 0.000003074 0.000760991 3 6 0.001344706 -0.000003909 0.000761385 4 6 0.001047264 -0.000002247 0.000587529 5 1 0.000054719 0.000001865 0.000062068 6 1 0.000089039 -0.000004968 0.000011839 7 1 0.000054718 -0.000001841 0.000062080 8 1 0.000089087 0.000004850 0.000011814 9 6 0.000981213 -0.000000862 0.000566831 10 1 0.000076327 -0.000000761 0.000043840 11 6 0.000981638 0.000000245 0.000567051 12 1 0.000076396 0.000000715 0.000043872 13 1 0.000142562 0.000003620 0.000080383 14 1 0.000142452 -0.000003694 0.000080325 15 6 -0.002103496 -0.000007838 -0.001456707 16 1 -0.000255271 0.000008478 -0.000166845 17 6 -0.002103419 0.000009089 -0.001456641 18 1 -0.000255265 -0.000008321 -0.000166835 19 6 -0.000826753 -0.000006482 -0.000452363 20 6 -0.000826689 0.000006992 -0.000452312 21 8 -0.000146640 0.000000065 0.000152123 22 8 -0.000477033 -0.000023815 -0.000114094 23 8 -0.000476579 0.000024161 -0.000113798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103496 RMS 0.000612748 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 7.69940 # 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 1.192929 0.761401 1.554330 2 6 0 1.848893 1.408538 0.393179 3 6 0 1.847277 -1.409495 0.394593 4 6 0 1.191897 -0.760441 1.555005 5 1 0 1.698795 1.129672 2.489483 6 1 0 0.127996 1.129006 1.605352 7 1 0 1.697006 -1.128561 2.490624 8 1 0 0.126454 -1.126566 1.606063 9 6 0 2.420242 0.722861 -0.610097 10 1 0 2.911680 1.229621 -1.453826 11 6 0 2.419444 -0.725481 -0.609351 12 1 0 2.910382 -1.233651 -1.452523 13 1 0 1.843442 -2.511146 0.409675 14 1 0 1.846277 2.510207 0.407129 15 6 0 -0.638495 -0.674908 -1.444470 16 1 0 -0.106344 -1.379431 -2.084320 17 6 0 -0.637989 0.674683 -1.444642 18 1 0 -0.105307 1.378644 -2.084668 19 6 0 -1.524211 1.137353 -0.331230 20 6 0 -1.525074 -1.136630 -0.330949 21 8 0 -2.048403 0.000642 0.318217 22 8 0 -1.856823 2.223005 0.107439 23 8 0 -1.858524 -2.221919 0.107980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482345 0.000000 3 C 2.546752 2.818033 0.000000 4 C 1.521842 2.546753 1.482345 0.000000 5 H 1.125182 2.120091 3.295144 2.168575 0.000000 6 H 1.127749 2.123438 3.296338 2.168970 1.802525 7 H 2.168570 3.295332 2.120106 1.125180 2.258234 8 H 2.168977 3.296155 2.123426 1.127752 2.888476 9 C 2.488479 1.342816 2.425826 2.897703 3.208329 10 H 3.496047 2.138447 3.393308 3.996382 4.126835 11 C 2.897701 2.425825 1.342816 2.488479 3.682892 12 H 3.996378 3.393307 2.138447 3.496047 4.753172 13 H 3.527459 3.919722 1.101761 2.191178 4.195483 14 H 2.191177 1.101761 3.919722 3.527459 2.502763 15 C 3.796037 3.728914 3.178180 3.514897 4.918883 16 H 4.417130 4.211143 3.156350 3.913216 5.520307 17 C 3.514770 3.178161 3.728689 3.795516 4.598359 18 H 3.912635 3.155870 4.211061 4.416519 4.923375 19 C 3.328591 3.460656 4.287211 3.812708 4.283018 20 C 3.813703 4.287878 3.460291 3.328704 4.846059 21 O 3.551473 4.144480 4.143747 3.550836 4.475556 22 O 3.678419 3.804910 5.195947 4.504563 4.417231 23 O 4.505939 5.196777 3.804620 3.678976 5.436840 6 7 8 9 10 6 H 0.000000 7 H 2.888270 0.000000 8 H 2.255573 1.802522 0.000000 9 C 3.213652 3.683111 3.686897 0.000000 10 H 4.137341 4.753435 4.761515 1.100089 0.000000 11 C 3.687108 3.208463 3.213523 1.448342 2.185831 12 H 4.761766 4.126953 4.137230 2.185831 2.463272 13 H 4.197988 2.502666 2.509274 3.439685 4.313595 14 H 2.509172 4.195696 4.197779 2.135132 2.497627 15 C 3.625332 4.598405 3.177246 3.464939 4.028779 16 H 4.467757 4.923933 3.706354 3.602305 4.038953 17 C 3.177358 4.918354 3.624316 3.170419 3.592797 18 H 3.705806 5.519756 4.466686 2.997133 3.085835 19 C 2.545625 4.844942 3.406336 3.975962 4.576665 20 C 3.408080 4.282889 2.545517 4.370486 5.152163 21 O 2.768869 4.474655 2.767516 4.620840 5.408601 22 O 2.716632 5.435280 4.171197 4.588962 5.114976 23 O 4.173378 4.417490 2.717386 5.243586 6.091569 11 12 13 14 15 11 C 0.000000 12 H 1.100089 0.000000 13 H 2.135133 2.497626 0.000000 14 H 3.439684 4.313594 5.021354 0.000000 15 C 3.170327 3.592601 3.601337 4.443813 0.000000 16 H 2.997130 3.085620 3.361912 5.014911 1.090388 17 C 3.464977 4.028986 4.443590 3.601358 1.349591 18 H 3.602536 4.039562 5.014961 3.361275 2.216127 19 C 4.370345 5.152142 5.020116 3.713501 2.303929 20 C 3.975647 4.576091 3.712777 5.020975 1.496375 21 O 4.620530 5.408193 4.632915 4.634044 2.356115 22 O 5.243454 6.091649 6.016269 3.726292 3.505802 23 O 4.588562 5.114128 3.725483 6.017313 2.508349 16 17 18 19 20 16 H 0.000000 17 C 2.216127 0.000000 18 H 2.758075 1.090388 0.000000 19 C 3.379035 1.496375 2.268492 0.000000 20 C 2.268492 2.303928 3.379034 2.273984 0.000000 21 O 3.383546 2.356114 3.383545 1.410203 1.410205 22 O 4.565691 2.508349 2.930203 1.217252 3.404320 23 O 2.930205 3.505801 4.565691 3.404318 1.217251 21 22 23 21 O 0.000000 22 O 2.240542 0.000000 23 O 2.240542 4.444925 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1241707 0.7367962 0.6059678 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4660781627 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.891836313106E-01 A.U. after 11 cycles Convg = 0.6748D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.37D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.81D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.10D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000954037 0.000001363 0.000528300 2 6 0.001236783 0.000001952 0.000695131 3 6 0.001237468 -0.000002716 0.000695505 4 6 0.000954233 -0.000001977 0.000528341 5 1 0.000050353 0.000001426 0.000055899 6 1 0.000081402 -0.000004139 0.000010987 7 1 0.000050345 -0.000001408 0.000055909 8 1 0.000081444 0.000004033 0.000010956 9 6 0.000996935 -0.000001860 0.000565966 10 1 0.000081923 -0.000000617 0.000046214 11 6 0.000997368 0.000001244 0.000566185 12 1 0.000081991 0.000000569 0.000046247 13 1 0.000127028 0.000002587 0.000071140 14 1 0.000126920 -0.000002654 0.000071083 15 6 -0.002027229 -0.000008823 -0.001383466 16 1 -0.000248436 0.000009378 -0.000157718 17 6 -0.002027162 0.000010022 -0.001383414 18 1 -0.000248435 -0.000009227 -0.000157713 19 6 -0.000775852 -0.000006906 -0.000420316 20 6 -0.000775791 0.000007386 -0.000420273 21 8 -0.000087130 0.000000050 0.000172727 22 8 -0.000434271 -0.000022811 -0.000098967 23 8 -0.000433927 0.000023128 -0.000098724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027229 RMS 0.000581525 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 7.96492 # 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 1.200363 0.761396 1.558407 2 6 0 1.858590 1.408537 0.398589 3 6 0 1.856979 -1.409500 0.400007 4 6 0 1.199333 -0.760441 1.559082 5 1 0 1.703626 1.129843 2.494842 6 1 0 0.135121 1.128721 1.606197 7 1 0 1.701835 -1.128731 2.495985 8 1 0 0.133581 -1.126290 1.606904 9 6 0 2.428399 0.722853 -0.605489 10 1 0 2.919870 1.229560 -1.449224 11 6 0 2.427605 -0.725478 -0.604741 12 1 0 2.918577 -1.233595 -1.447918 13 1 0 1.855104 -2.511125 0.416195 14 1 0 1.857930 2.510179 0.413644 15 6 0 -0.654626 -0.674863 -1.455614 16 1 0 -0.128899 -1.379525 -2.100592 17 6 0 -0.654120 0.674647 -1.455786 18 1 0 -0.127861 1.378750 -2.100940 19 6 0 -1.530393 1.137329 -0.334455 20 6 0 -1.531256 -1.136602 -0.334174 21 8 0 -2.048914 0.000642 0.319513 22 8 0 -1.859387 2.222959 0.106927 23 8 0 -1.861086 -2.221871 0.107470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482306 0.000000 3 C 2.546729 2.818038 0.000000 4 C 1.521838 2.546729 1.482306 0.000000 5 H 1.125139 2.120368 3.295469 2.168671 0.000000 6 H 1.127809 2.122960 3.295794 2.168802 1.802748 7 H 2.168665 3.295659 2.120384 1.125137 2.258575 8 H 2.168810 3.295608 2.122948 1.127811 2.888531 9 C 2.488374 1.342765 2.425794 2.897609 3.209828 10 H 3.495958 2.138401 3.393233 3.996281 4.128541 11 C 2.897607 2.425792 1.342765 2.488374 3.684261 12 H 3.996278 3.393232 2.138401 3.495958 4.754714 13 H 3.527426 3.919704 1.101746 2.191147 4.195280 14 H 2.191146 1.101745 3.919703 3.527427 2.502104 15 C 3.819443 3.754315 3.207987 3.540181 4.942107 16 H 4.442832 4.239022 3.193369 3.942167 5.547350 17 C 3.540055 3.207961 3.754098 3.818926 4.623162 18 H 3.941589 3.192886 4.238946 4.442223 4.953535 19 C 3.343842 3.477947 4.301170 3.826019 4.296959 20 C 3.827009 4.301829 3.477590 3.343954 4.858453 21 O 3.559692 4.154156 4.153430 3.559057 4.482043 22 O 3.688500 3.817290 5.205001 4.512782 4.426297 23 O 4.514152 5.205824 3.817006 3.689054 5.444328 6 7 8 9 10 6 H 0.000000 7 H 2.888323 0.000000 8 H 2.255012 1.802746 0.000000 9 C 3.211761 3.684482 3.685133 0.000000 10 H 4.135286 4.754979 4.759554 1.100083 0.000000 11 C 3.685347 3.209963 3.211630 1.448331 2.185783 12 H 4.759809 4.128659 4.135172 2.185783 2.463155 13 H 4.197967 2.502006 2.509820 3.439640 4.313495 14 H 2.509717 4.195495 4.197757 2.135088 2.497594 15 C 3.640234 4.623207 3.194382 3.490182 4.050171 16 H 4.483446 4.954090 3.725393 3.632506 4.065291 17 C 3.194498 4.941578 3.639219 3.198007 3.616818 18 H 3.724854 5.546798 4.482375 3.033321 3.120201 19 C 2.557370 4.857337 3.414917 3.989648 4.588688 20 C 3.416656 4.296829 2.557259 4.382928 5.162807 21 O 2.774550 4.481142 2.773200 4.628559 5.415485 22 O 2.724560 5.442769 4.176042 4.598148 5.123450 23 O 4.178216 4.426553 2.725307 5.251609 6.098623 11 12 13 14 15 11 C 0.000000 12 H 1.100083 0.000000 13 H 2.135089 2.497594 0.000000 14 H 3.439639 4.313494 5.021306 0.000000 15 C 3.197920 3.616631 3.629639 4.466716 0.000000 16 H 3.033325 3.119998 3.398677 5.039709 1.090382 17 C 3.490222 4.050384 4.466504 3.629647 1.349510 18 H 3.632739 4.065903 5.039767 3.398033 2.216135 19 C 4.382791 5.162792 5.033517 3.731635 2.303911 20 C 3.989337 4.588120 3.730925 5.034365 1.496433 21 O 4.628252 5.415083 4.643241 4.644359 2.356146 22 O 5.251481 6.098709 6.025334 3.740991 3.505760 23 O 4.597750 5.122607 3.740194 6.026369 2.508388 16 17 18 19 20 16 H 0.000000 17 C 2.216135 0.000000 18 H 2.758275 1.090382 0.000000 19 C 3.379051 1.496434 2.268447 0.000000 20 C 2.268447 2.303911 3.379050 2.273932 0.000000 21 O 3.383523 2.356145 3.383522 1.410176 1.410178 22 O 4.565700 2.508388 2.930110 1.217229 3.404246 23 O 2.930112 3.505760 4.565700 3.404245 1.217228 21 22 23 21 O 0.000000 22 O 2.240492 0.000000 23 O 2.240492 4.444830 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1220774 0.7314086 0.6029359 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.9200845701 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895650787506E-01 A.U. after 11 cycles Convg = 0.6239D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.14D-06 Max=5.75D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.56D-07 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.31D-08 Max=9.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 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 0.000866999 0.000001232 0.000473570 2 6 0.001142468 0.000001119 0.000637243 3 6 0.001143133 -0.000001822 0.000637597 4 6 0.000867160 -0.000001802 0.000473589 5 1 0.000045528 0.000001048 0.000050427 6 1 0.000074235 -0.000003470 0.000009393 7 1 0.000045511 -0.000001034 0.000050436 8 1 0.000074271 0.000003376 0.000009356 9 6 0.001005265 -0.000002382 0.000562706 10 1 0.000086284 -0.000000520 0.000048122 11 6 0.001005690 0.000001770 0.000562923 12 1 0.000086352 0.000000471 0.000048157 13 1 0.000113835 0.000001820 0.000063330 14 1 0.000113731 -0.000001879 0.000063274 15 6 -0.001956070 -0.000009634 -0.001315065 16 1 -0.000241632 0.000010196 -0.000148928 17 6 -0.001956015 0.000010786 -0.001315031 18 1 -0.000241632 -0.000010050 -0.000148923 19 6 -0.000728760 -0.000007259 -0.000391453 20 6 -0.000728725 0.000007710 -0.000391418 21 8 -0.000032427 0.000000035 0.000189047 22 8 -0.000392730 -0.000022145 -0.000084272 23 8 -0.000392469 0.000022435 -0.000084079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956070 RMS 0.000553089 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 8.23043 # 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 1.207447 0.761392 1.562239 2 6 0 1.868016 1.408531 0.403799 3 6 0 1.866410 -1.409500 0.405220 4 6 0 1.206418 -0.760441 1.562914 5 1 0 1.708176 1.129983 2.499933 6 1 0 0.141935 1.128474 1.606914 7 1 0 1.706383 -1.128870 2.501078 8 1 0 0.140399 -1.126053 1.607617 9 6 0 2.437003 0.722843 -0.600683 10 1 0 2.928850 1.229505 -1.444218 11 6 0 2.436212 -0.725473 -0.599933 12 1 0 2.927565 -1.233544 -1.442908 13 1 0 1.866115 -2.511099 0.422300 14 1 0 1.868930 2.510146 0.419743 15 6 0 -0.670963 -0.674821 -1.466753 16 1 0 -0.151864 -1.379620 -2.116922 17 6 0 -0.670456 0.674615 -1.466924 18 1 0 -0.150826 1.378859 -2.117270 19 6 0 -1.536499 1.137307 -0.337604 20 6 0 -1.537362 -1.136577 -0.337322 21 8 0 -2.049125 0.000643 0.320979 22 8 0 -1.861818 2.222917 0.106484 23 8 0 -1.863516 -2.221827 0.107028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482270 0.000000 3 C 2.546703 2.818032 0.000000 4 C 1.521833 2.546704 1.482270 0.000000 5 H 1.125104 2.120594 3.295730 2.168748 0.000000 6 H 1.127857 2.122563 3.295330 2.168654 1.802941 7 H 2.168742 3.295923 2.120609 1.125102 2.258853 8 H 2.168663 3.295141 2.122550 1.127860 2.888572 9 C 2.488277 1.342720 2.425758 2.897520 3.211039 10 H 3.495875 2.138361 3.393161 3.996186 4.129925 11 C 2.897519 2.425757 1.342721 2.488277 3.685366 12 H 3.996183 3.393160 2.138360 3.495875 4.755961 13 H 3.527392 3.919674 1.101731 2.191119 4.195114 14 H 2.191118 1.101731 3.919674 3.527393 2.501576 15 C 3.842646 3.779648 3.237638 3.565217 4.965100 16 H 4.468544 4.267053 3.230406 3.971084 5.574335 17 C 3.565092 3.237604 3.779438 3.842130 4.647710 18 H 3.970511 3.229921 4.266982 4.467938 4.983612 19 C 3.358565 3.494849 4.314836 3.838882 4.310405 20 C 3.839869 4.315488 3.494499 3.358676 4.870403 21 O 3.567174 4.163293 4.162574 3.566541 4.487824 22 O 3.698063 3.829267 5.213769 4.520586 4.434858 23 O 4.521952 5.214586 3.828988 3.698615 5.451386 6 7 8 9 10 6 H 0.000000 7 H 2.888361 0.000000 8 H 2.254528 1.802939 0.000000 9 C 3.210195 3.685589 3.683666 0.000000 10 H 4.133583 4.756229 4.757920 1.100078 0.000000 11 C 3.683884 3.211175 3.210062 1.448317 2.185737 12 H 4.758180 4.130044 4.133467 2.185737 2.463050 13 H 4.197928 2.501477 2.510264 3.439591 4.313399 14 H 2.510159 4.195332 4.197714 2.135048 2.497564 15 C 3.655148 4.647754 3.211490 3.516105 4.072545 16 H 4.499312 4.984163 3.744583 3.663545 4.092782 17 C 3.211611 4.964570 3.654134 3.226298 3.641898 18 H 3.744054 5.573783 4.498241 3.070382 3.155900 19 C 2.568729 4.869287 3.423254 4.003712 4.601352 20 C 3.424989 4.310273 2.568615 4.395722 5.174032 21 O 2.779636 4.486922 2.778290 4.636419 5.422754 22 O 2.732055 5.449827 4.180655 4.607621 5.132451 23 O 4.182824 4.435112 2.732794 5.259886 6.106131 11 12 13 14 15 11 C 0.000000 12 H 1.100078 0.000000 13 H 2.135048 2.497563 0.000000 14 H 3.439590 4.313397 5.021246 0.000000 15 C 3.226218 3.641723 3.657485 4.489314 0.000000 16 H 3.070391 3.155712 3.435132 5.064441 1.090378 17 C 3.516150 4.072764 4.489113 3.657481 1.349437 18 H 3.663781 4.093397 5.064507 3.434481 2.216149 19 C 4.395589 5.174022 5.046395 3.749028 2.303897 20 C 4.003406 4.600793 3.748332 5.047233 1.496488 21 O 4.636116 5.422357 4.652764 4.653871 2.356177 22 O 5.259762 6.106221 6.033915 3.754879 3.505724 23 O 4.607227 5.131614 3.754094 6.034941 2.508425 16 17 18 19 20 16 H 0.000000 17 C 2.216149 0.000000 18 H 2.758479 1.090378 0.000000 19 C 3.379070 1.496489 2.268402 0.000000 20 C 2.268402 2.303897 3.379069 2.273884 0.000000 21 O 3.383502 2.356176 3.383501 1.410150 1.410153 22 O 4.565715 2.508425 2.930019 1.217208 3.404179 23 O 2.930021 3.505723 4.565715 3.404177 1.217207 21 22 23 21 O 0.000000 22 O 2.240446 0.000000 23 O 2.240446 4.444745 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1200667 0.7261183 0.5999252 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3839714643 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.899283604280E-01 A.U. after 11 cycles Convg = 0.6611D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=4.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.50D-07 Max=8.99D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.21D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786018 0.000001173 0.000423175 2 6 0.001059108 0.000000434 0.000586153 3 6 0.001059746 -0.000001082 0.000586491 4 6 0.000786141 -0.000001699 0.000423172 5 1 0.000040461 0.000000720 0.000045558 6 1 0.000067564 -0.000002931 0.000007293 7 1 0.000040437 -0.000000710 0.000045565 8 1 0.000067595 0.000002846 0.000007250 9 6 0.001006576 -0.000002519 0.000557215 10 1 0.000089474 -0.000000466 0.000049598 11 6 0.001006995 0.000001915 0.000557427 12 1 0.000089542 0.000000416 0.000049634 13 1 0.000102619 0.000001269 0.000056716 14 1 0.000102517 -0.000001324 0.000056662 15 6 -0.001888636 -0.000010292 -0.001250390 16 1 -0.000234797 0.000010917 -0.000140441 17 6 -0.001888589 0.000011401 -0.001250368 18 1 -0.000234800 -0.000010775 -0.000140436 19 6 -0.000685006 -0.000007545 -0.000365341 20 6 -0.000684985 0.000007970 -0.000365313 21 8 0.000017180 0.000000020 0.000201023 22 8 -0.000352675 -0.000021765 -0.000070399 23 8 -0.000352488 0.000022027 -0.000070246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888636 RMS 0.000526904 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 8.49595 # 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 1.214174 0.761387 1.565825 2 6 0 1.877196 1.408522 0.408827 3 6 0 1.875596 -1.409496 0.410251 4 6 0 1.213146 -0.760441 1.566500 5 1 0 1.712389 1.130095 2.504777 6 1 0 0.148425 1.128260 1.607445 7 1 0 1.710593 -1.128981 2.505923 8 1 0 0.146891 -1.125847 1.608143 9 6 0 2.446006 0.722832 -0.595700 10 1 0 2.938553 1.229454 -1.438843 11 6 0 2.445219 -0.725467 -0.594948 12 1 0 2.937275 -1.233499 -1.437529 13 1 0 1.876557 -2.511069 0.428045 14 1 0 1.879361 2.510110 0.425483 15 6 0 -0.687492 -0.674784 -1.477872 16 1 0 -0.175195 -1.379713 -2.133268 17 6 0 -0.686985 0.674587 -1.478043 18 1 0 -0.174156 1.378965 -2.133616 19 6 0 -1.542525 1.137287 -0.340681 20 6 0 -1.543388 -1.136553 -0.340399 21 8 0 -2.049039 0.000643 0.322599 22 8 0 -1.864105 2.222879 0.106112 23 8 0 -1.865802 -2.221788 0.106657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482236 0.000000 3 C 2.546677 2.818018 0.000000 4 C 1.521828 2.546677 1.482236 0.000000 5 H 1.125076 2.120775 3.295937 2.168810 0.000000 6 H 1.127896 2.122234 3.294936 2.168525 1.803106 7 H 2.168804 3.296132 2.120791 1.125074 2.259078 8 H 2.168533 3.294744 2.122221 1.127899 2.888600 9 C 2.488189 1.342680 2.425722 2.897438 3.212011 10 H 3.495797 2.138324 3.393093 3.996098 4.131039 11 C 2.897438 2.425721 1.342680 2.488189 3.686251 12 H 3.996096 3.393092 2.138324 3.495797 4.756963 13 H 3.527359 3.919638 1.101717 2.191094 4.194978 14 H 2.191093 1.101717 3.919638 3.527360 2.501157 15 C 3.865619 3.804920 3.267144 3.589981 4.987836 16 H 4.494212 4.295208 3.267433 3.999909 5.601212 17 C 3.589856 3.267103 3.804717 3.865106 4.671974 18 H 3.999340 3.266946 4.295143 4.493609 5.013549 19 C 3.372751 3.511385 4.328228 3.851290 4.323326 20 C 3.852273 4.328872 3.511042 3.372862 4.881885 21 O 3.573919 4.171916 4.171203 3.573288 4.492873 22 O 3.707091 3.840853 5.222262 4.527958 4.442869 23 O 4.529321 5.223073 3.840579 3.707640 5.457980 6 7 8 9 10 6 H 0.000000 7 H 2.888386 0.000000 8 H 2.254108 1.803104 0.000000 9 C 3.208909 3.686476 3.682454 0.000000 10 H 4.132181 4.757234 4.756569 1.100072 0.000000 11 C 3.682676 3.212148 3.208773 1.448299 2.185693 12 H 4.756833 4.131160 4.132064 2.185693 2.462954 13 H 4.197873 2.501056 2.510620 3.439541 4.313307 14 H 2.510514 4.195200 4.197657 2.135009 2.497534 15 C 3.670001 4.672016 3.228489 3.542650 4.095833 16 H 4.515262 5.014096 3.763821 3.695336 4.121336 17 C 3.228616 4.987306 3.668986 3.255225 3.667962 18 H 3.763302 5.600660 4.514190 3.108206 3.192808 19 C 2.579648 4.880769 3.431300 4.018108 4.614599 20 C 3.433031 4.323193 2.579529 4.408826 5.185785 21 O 2.784097 4.491970 2.782753 4.644380 5.430353 22 O 2.739063 5.456421 4.184994 4.617331 5.141917 23 O 4.187159 4.443119 2.739796 5.268375 6.114039 11 12 13 14 15 11 C 0.000000 12 H 1.100072 0.000000 13 H 2.135010 2.497534 0.000000 14 H 3.439540 4.313306 5.021181 0.000000 15 C 3.255150 3.667796 3.684944 4.511656 0.000000 16 H 3.108221 3.192633 3.471308 5.089119 1.090375 17 C 3.542698 4.096059 4.511466 3.684927 1.349371 18 H 3.695573 4.121955 5.089194 3.470649 2.216168 19 C 4.408697 5.185781 5.058811 3.765761 2.303886 20 C 4.017806 4.614047 3.765079 5.059638 1.496541 21 O 4.644081 5.429963 4.661558 4.662654 2.356207 22 O 5.268255 6.114134 6.042058 3.768029 3.505692 23 O 4.616939 5.141088 3.767257 6.043075 2.508460 16 17 18 19 20 16 H 0.000000 17 C 2.216168 0.000000 18 H 2.758679 1.090375 0.000000 19 C 3.379091 1.496541 2.268361 0.000000 20 C 2.268360 2.303885 3.379090 2.273840 0.000000 21 O 3.383483 2.356206 3.383482 1.410127 1.410129 22 O 4.565733 2.508459 2.929932 1.217188 3.404117 23 O 2.929933 3.505691 4.565732 3.404116 1.217188 21 22 23 21 O 0.000000 22 O 2.240402 0.000000 23 O 2.240403 4.444667 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1181372 0.7209297 0.5969402 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8583236455 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.902748022056E-01 A.U. after 11 cycles Convg = 0.6363D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.09D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-07 Max=8.90D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711004 0.000001173 0.000376920 2 6 0.000984853 -0.000000185 0.000540784 3 6 0.000985470 -0.000000417 0.000541108 4 6 0.000711094 -0.000001658 0.000376894 5 1 0.000035328 0.000000444 0.000041203 6 1 0.000061394 -0.000002507 0.000004885 7 1 0.000035296 -0.000000437 0.000041207 8 1 0.000061421 0.000002431 0.000004838 9 6 0.001001345 -0.000002377 0.000549624 10 1 0.000091578 -0.000000444 0.000050668 11 6 0.001001753 0.000001784 0.000549832 12 1 0.000091644 0.000000394 0.000050705 13 1 0.000093053 0.000000890 0.000051098 14 1 0.000092953 -0.000000939 0.000051045 15 6 -0.001823672 -0.000010812 -0.001188478 16 1 -0.000227877 0.000011535 -0.000132209 17 6 -0.001823627 0.000011881 -0.001188461 18 1 -0.000227882 -0.000011397 -0.000132205 19 6 -0.000644100 -0.000007766 -0.000341584 20 6 -0.000644090 0.000008164 -0.000341557 21 8 0.000061584 0.000000007 0.000208774 22 8 -0.000314321 -0.000021621 -0.000057603 23 8 -0.000314201 0.000021856 -0.000057487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823672 RMS 0.000502479 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 8.76148 # 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 1.220541 0.761382 1.569166 2 6 0 1.886153 1.408510 0.413693 3 6 0 1.884559 -1.409489 0.415119 4 6 0 1.219514 -0.760441 1.569841 5 1 0 1.716224 1.130185 2.509394 6 1 0 0.154583 1.128074 1.607744 7 1 0 1.714425 -1.129071 2.510541 8 1 0 0.153050 -1.125669 1.608436 9 6 0 2.455363 0.722820 -0.590559 10 1 0 2.948910 1.229408 -1.433131 11 6 0 2.454579 -0.725460 -0.589806 12 1 0 2.947640 -1.233459 -1.431813 13 1 0 1.886507 -2.511038 0.433480 14 1 0 1.889301 2.510074 0.430912 15 6 0 -0.704200 -0.674749 -1.488960 16 1 0 -0.198850 -1.379803 -2.149592 17 6 0 -0.703692 0.674563 -1.489131 18 1 0 -0.197811 1.379068 -2.149940 19 6 0 -1.548469 1.137269 -0.343689 20 6 0 -1.549331 -1.136531 -0.343407 21 8 0 -2.048664 0.000643 0.324354 22 8 0 -1.866239 2.222845 0.105811 23 8 0 -1.867936 -2.221751 0.106357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482205 0.000000 3 C 2.546650 2.818000 0.000000 4 C 1.521823 2.546651 1.482205 0.000000 5 H 1.125054 2.120921 3.296099 2.168859 0.000000 6 H 1.127927 2.121965 3.294601 2.168410 1.803248 7 H 2.168852 3.296297 2.120937 1.125052 2.259257 8 H 2.168419 3.294407 2.121952 1.127930 2.888618 9 C 2.488109 1.342644 2.425685 2.897363 3.212785 10 H 3.495725 2.138291 3.393030 3.996016 4.131932 11 C 2.897362 2.425684 1.342644 2.488108 3.686954 12 H 3.996015 3.393029 2.138290 3.495724 4.757763 13 H 3.527326 3.919598 1.101704 2.191070 4.194869 14 H 2.191069 1.101703 3.919598 3.527327 2.500827 15 C 3.888346 3.830141 3.296518 3.614454 5.010297 16 H 4.519791 4.323465 3.304424 4.028591 5.627939 17 C 3.614331 3.296470 3.829945 3.887835 4.695933 18 H 4.028027 3.303934 4.323406 4.519189 5.043299 19 C 3.386402 3.527580 4.341364 3.863240 4.335706 20 C 3.864220 4.342002 3.527246 3.386512 4.892885 21 O 3.579942 4.180054 4.179348 3.579312 4.497182 22 O 3.715574 3.852062 5.230488 4.534892 4.450298 23 O 4.536252 5.231293 3.851794 3.716121 5.464089 6 7 8 9 10 6 H 0.000000 7 H 2.888400 0.000000 8 H 2.253743 1.803245 0.000000 9 C 3.207858 3.687182 3.681458 0.000000 10 H 4.131035 4.758038 4.755455 1.100067 0.000000 11 C 3.681684 3.212924 3.207720 1.448280 2.185651 12 H 4.755724 4.132054 4.130916 2.185651 2.462868 13 H 4.197809 2.500725 2.510905 3.439490 4.313221 14 H 2.510797 4.195094 4.197589 2.134973 2.497505 15 C 3.684732 4.695973 3.245315 3.569756 4.119969 16 H 4.531218 5.043841 3.783014 3.727794 4.150867 17 C 3.245449 5.009766 3.683716 3.284720 3.694928 18 H 3.782507 5.627387 4.530144 3.146690 3.230799 19 C 2.590088 4.891768 3.439018 4.032788 4.628368 20 C 3.440748 4.335571 2.589964 4.422198 5.198013 21 O 2.787918 4.496277 2.786574 4.652404 5.438231 22 O 2.745550 5.462528 4.189028 4.627229 5.151788 23 O 4.191190 4.450546 2.746275 5.277035 6.122298 11 12 13 14 15 11 C 0.000000 12 H 1.100067 0.000000 13 H 2.134973 2.497505 0.000000 14 H 3.439489 4.313220 5.021114 0.000000 15 C 3.284651 3.694774 3.712074 4.533790 0.000000 16 H 3.146710 3.230638 3.507232 5.113757 1.090373 17 C 3.569808 4.120201 4.533610 3.712045 1.349312 18 H 3.728033 4.151489 5.113841 3.506565 2.216188 19 C 4.422073 5.198015 5.070818 3.781912 2.303877 20 C 4.032492 4.627825 3.781244 5.071635 1.496590 21 O 4.652108 5.437847 4.669692 4.670778 2.356236 22 O 5.276917 6.122398 6.049803 3.780512 3.505664 23 O 4.626842 5.150966 3.779754 6.050812 2.508492 16 17 18 19 20 16 H 0.000000 17 C 2.216188 0.000000 18 H 2.758871 1.090373 0.000000 19 C 3.379113 1.496590 2.268322 0.000000 20 C 2.268322 2.303876 3.379113 2.273800 0.000000 21 O 3.383467 2.356235 3.383466 1.410105 1.410107 22 O 4.565753 2.508492 2.929851 1.217170 3.404061 23 O 2.929852 3.505664 4.565752 3.404059 1.217169 21 22 23 21 O 0.000000 22 O 2.240362 0.000000 23 O 2.240362 4.444596 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1162872 0.7158451 0.5939844 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3435247385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906054148944E-01 A.U. after 11 cycles Convg = 0.6309D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.07D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.45D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.71D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.88D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641718 0.000001224 0.000334551 2 6 0.000918084 -0.000000782 0.000500188 3 6 0.000918685 0.000000223 0.000500504 4 6 0.000641776 -0.000001671 0.000334505 5 1 0.000030264 0.000000213 0.000037272 6 1 0.000055717 -0.000002180 0.000002333 7 1 0.000030226 -0.000000208 0.000037274 8 1 0.000055741 0.000002111 0.000002281 9 6 0.000990073 -0.000002024 0.000540052 10 1 0.000092695 -0.000000453 0.000051359 11 6 0.000990463 0.000001444 0.000540252 12 1 0.000092761 0.000000405 0.000051398 13 1 0.000084832 0.000000637 0.000046291 14 1 0.000084736 -0.000000683 0.000046239 15 6 -0.001760090 -0.000011208 -0.001128523 16 1 -0.000220828 0.000012045 -0.000124193 17 6 -0.001760049 0.000012239 -0.001128513 18 1 -0.000220833 -0.000011911 -0.000124190 19 6 -0.000605616 -0.000007927 -0.000319792 20 6 -0.000605613 0.000008300 -0.000319772 21 8 0.000100806 -0.000000008 0.000212533 22 8 -0.000277805 -0.000021658 -0.000046067 23 8 -0.000277744 0.000021870 -0.000045981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760090 RMS 0.000479380 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 9.02700 # 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 1.226555 0.761378 1.572269 2 6 0 1.894910 1.408496 0.418413 3 6 0 1.893322 -1.409481 0.419842 4 6 0 1.225528 -0.760440 1.572943 5 1 0 1.719653 1.130256 2.513804 6 1 0 0.160409 1.127911 1.607776 7 1 0 1.717850 -1.129142 2.514952 8 1 0 0.158878 -1.125513 1.608462 9 6 0 2.465030 0.722807 -0.585280 10 1 0 2.959853 1.229367 -1.427113 11 6 0 2.464251 -0.725453 -0.584524 12 1 0 2.958591 -1.233423 -1.425791 13 1 0 1.896037 -2.511008 0.438649 14 1 0 1.898819 2.510038 0.436075 15 6 0 -0.721074 -0.674718 -1.500005 16 1 0 -0.222794 -1.379886 -2.165862 17 6 0 -0.720566 0.674541 -1.500175 18 1 0 -0.221754 1.379166 -2.166209 19 6 0 -1.554329 1.137253 -0.346634 20 6 0 -1.555191 -1.136510 -0.346352 21 8 0 -2.048008 0.000643 0.326223 22 8 0 -1.868214 2.222812 0.105580 23 8 0 -1.869910 -2.221718 0.106127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482175 0.000000 3 C 2.546624 2.817978 0.000000 4 C 1.521818 2.546624 1.482175 0.000000 5 H 1.125036 2.121036 3.296226 2.168897 0.000000 6 H 1.127951 2.121746 3.294318 2.168308 1.803368 7 H 2.168890 3.296427 2.121053 1.125034 2.259399 8 H 2.168317 3.294120 2.121733 1.127954 2.888625 9 C 2.488036 1.342611 2.425649 2.897294 3.213397 10 H 3.495658 2.138260 3.392971 3.995942 4.132644 11 C 2.897293 2.425648 1.342612 2.488035 3.687508 12 H 3.995940 3.392969 2.138260 3.495658 4.758398 13 H 3.527295 3.919557 1.101691 2.191048 4.194781 14 H 2.191047 1.101690 3.919557 3.527296 2.500571 15 C 3.910817 3.855318 3.325771 3.638628 5.032469 16 H 4.545244 4.351807 3.341360 4.057094 5.654484 17 C 3.638507 3.325716 3.855130 3.910308 4.719574 18 H 4.056535 3.340868 4.351754 4.544645 5.072824 19 C 3.399526 3.543461 4.354266 3.874740 4.347541 20 C 3.875718 4.354896 3.543135 3.399635 4.903399 21 O 3.585263 4.187739 4.187039 3.584633 4.500757 22 O 3.723514 3.862911 5.238460 4.541386 4.457131 23 O 4.542744 5.239260 3.862649 3.724059 5.469699 6 7 8 9 10 6 H 0.000000 7 H 2.888403 0.000000 8 H 2.253424 1.803366 0.000000 9 C 3.207005 3.687740 3.680642 0.000000 10 H 4.130101 4.758677 4.754538 1.100062 0.000000 11 C 3.680872 3.213538 3.206864 1.448260 2.185611 12 H 4.754813 4.132767 4.129979 2.185611 2.462790 13 H 4.197736 2.500468 2.511131 3.439439 4.313140 14 H 2.511021 4.195010 4.197513 2.134937 2.497475 15 C 3.699295 4.719611 3.261917 3.597368 4.144885 16 H 4.547112 5.073361 3.802092 3.760845 4.181291 17 C 3.262058 5.031937 3.698276 3.314723 3.722722 18 H 3.801597 5.653931 4.546036 3.185743 3.269760 19 C 2.600025 4.902282 3.446387 4.047710 4.642603 20 C 3.448115 4.347402 2.599895 4.435800 5.210666 21 O 2.791096 4.499848 2.789751 4.660458 5.446341 22 O 2.751493 5.468137 4.192737 4.637274 5.162007 23 O 4.194896 4.457374 2.752210 5.285827 6.130858 11 12 13 14 15 11 C 0.000000 12 H 1.100062 0.000000 13 H 2.134938 2.497475 0.000000 14 H 3.439438 4.313138 5.021048 0.000000 15 C 3.314660 3.722578 3.738931 4.555756 0.000000 16 H 3.185769 3.269613 3.542931 5.138368 1.090372 17 C 3.597424 4.145124 4.555587 3.738889 1.349259 18 H 3.761086 4.181918 5.138461 3.542257 2.216210 19 C 4.435678 5.210674 5.082469 3.797552 2.303870 20 C 4.047419 4.642069 3.796899 5.083276 1.496636 21 O 4.660167 5.445962 4.677234 4.678309 2.356263 22 O 5.285713 6.130963 6.057192 3.792395 3.505641 23 O 4.636891 5.161193 3.791651 6.058193 2.508524 16 17 18 19 20 16 H 0.000000 17 C 2.216210 0.000000 18 H 2.759052 1.090372 0.000000 19 C 3.379136 1.496636 2.268288 0.000000 20 C 2.268288 2.303870 3.379136 2.273763 0.000000 21 O 3.383453 2.356263 3.383452 1.410084 1.410086 22 O 4.565774 2.508524 2.929778 1.217153 3.404009 23 O 2.929779 3.505640 4.565774 3.404007 1.217152 21 22 23 21 O 0.000000 22 O 2.240323 0.000000 23 O 2.240323 4.444531 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1145153 0.7108651 0.5910599 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8397881531 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.909209430049E-01 A.U. after 11 cycles Convg = 0.5454D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.14D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.20D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.30D-07 Max=8.50D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.81D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577855 0.000001313 0.000295784 2 6 0.000857353 -0.000001368 0.000463541 3 6 0.000857930 0.000000848 0.000463845 4 6 0.000577884 -0.000001725 0.000295720 5 1 0.000025370 0.000000015 0.000033699 6 1 0.000050521 -0.000001925 -0.000000238 7 1 0.000025327 -0.000000011 0.000033698 8 1 0.000050542 0.000001864 -0.000000295 9 6 0.000973357 -0.000001544 0.000528638 10 1 0.000092909 -0.000000485 0.000051688 11 6 0.000973742 0.000000981 0.000528836 12 1 0.000092974 0.000000438 0.000051727 13 1 0.000077692 0.000000477 0.000042137 14 1 0.000077600 -0.000000519 0.000042087 15 6 -0.001697018 -0.000011499 -0.001069925 16 1 -0.000213617 0.000012459 -0.000116357 17 6 -0.001696979 0.000012493 -0.001069917 18 1 -0.000213623 -0.000012330 -0.000116354 19 6 -0.000569164 -0.000008023 -0.000299656 20 6 -0.000569181 0.000008379 -0.000299643 21 8 0.000134975 -0.000000020 0.000212662 22 8 -0.000243235 -0.000021841 -0.000035869 23 8 -0.000243215 0.000022023 -0.000035807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697018 RMS 0.000457252 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 9.29252 # 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 1.232223 0.761373 1.575139 2 6 0 1.903488 1.408482 0.423003 3 6 0 1.901905 -1.409472 0.424435 4 6 0 1.231197 -0.760440 1.575813 5 1 0 1.722661 1.130312 2.518024 6 1 0 0.165909 1.127766 1.607517 7 1 0 1.720852 -1.129197 2.519172 8 1 0 0.164380 -1.125375 1.608196 9 6 0 2.474969 0.722794 -0.579876 10 1 0 2.971320 1.229329 -1.420818 11 6 0 2.474194 -0.725445 -0.579118 12 1 0 2.970066 -1.233392 -1.419491 13 1 0 1.905205 -2.510979 0.443591 14 1 0 1.907976 2.510003 0.441010 15 6 0 -0.738104 -0.674690 -1.510995 16 1 0 -0.246997 -1.379963 -2.182049 17 6 0 -0.737596 0.674523 -1.511165 18 1 0 -0.245957 1.379256 -2.182396 19 6 0 -1.560105 1.137238 -0.349518 20 6 0 -1.560968 -1.136492 -0.349236 21 8 0 -2.047084 0.000643 0.328189 22 8 0 -1.870026 2.222783 0.105416 23 8 0 -1.871722 -2.221686 0.105962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482148 0.000000 3 C 2.546598 2.817954 0.000000 4 C 1.521813 2.546599 1.482148 0.000000 5 H 1.125023 2.121129 3.296323 2.168926 0.000000 6 H 1.127971 2.121569 3.294077 2.168216 1.803470 7 H 2.168920 3.296528 2.121145 1.125021 2.259510 8 H 2.168225 3.293875 2.121555 1.127974 2.888625 9 C 2.487970 1.342582 2.425613 2.897230 3.213879 10 H 3.495597 2.138232 3.392916 3.995873 4.133210 11 C 2.897230 2.425612 1.342582 2.487970 3.687943 12 H 3.995872 3.392914 2.138232 3.495597 4.758901 13 H 3.527265 3.919515 1.101678 2.191028 4.194710 14 H 2.191027 1.101678 3.919515 3.527266 2.500374 15 C 3.933025 3.880458 3.354913 3.662496 5.054343 16 H 4.570545 4.380218 3.378226 4.085387 5.680820 17 C 3.662377 3.354851 3.880277 3.932517 4.742886 18 H 4.084834 3.377732 4.380170 4.569947 5.102095 19 C 3.412137 3.559050 4.366950 3.885800 4.358830 20 C 3.886776 4.367573 3.558732 3.412244 4.913431 21 O 3.589909 4.194999 4.194306 3.589280 4.503610 22 O 3.730919 3.873416 5.246190 4.547446 4.463358 23 O 4.548802 5.246984 3.873162 3.731462 5.474808 6 7 8 9 10 6 H 0.000000 7 H 2.888398 0.000000 8 H 2.253142 1.803468 0.000000 9 C 3.206314 3.688179 3.679974 0.000000 10 H 4.129341 4.759184 4.753785 1.100057 0.000000 11 C 3.680210 3.214023 3.206170 1.448239 2.185574 12 H 4.754065 4.133335 4.129217 2.185574 2.462721 13 H 4.197659 2.500269 2.511310 3.439389 4.313064 14 H 2.511198 4.194944 4.197431 2.134903 2.497445 15 C 3.713651 4.742920 3.278254 3.625435 4.170521 16 H 4.562895 5.102626 3.820996 3.794423 4.212534 17 C 3.278403 5.053809 3.712628 3.345176 3.751271 18 H 3.820514 5.680266 4.561814 3.225283 3.309585 19 C 2.609445 4.912311 3.453392 4.062838 4.657250 20 C 3.455120 4.358688 2.609309 4.449598 5.223699 21 O 2.793640 4.502698 2.792294 4.668516 5.454638 22 O 2.756883 5.473243 4.196107 4.647426 5.172521 23 O 4.198266 4.463598 2.757593 5.294720 6.139676 11 12 13 14 15 11 C 0.000000 12 H 1.100057 0.000000 13 H 2.134903 2.497445 0.000000 14 H 3.439388 4.313062 5.020984 0.000000 15 C 3.345119 3.751139 3.765560 4.577590 0.000000 16 H 3.225316 3.309452 3.578429 5.162963 1.090371 17 C 3.625495 4.170767 4.577432 3.765505 1.349212 18 H 3.794666 4.213165 5.163065 3.577748 2.216232 19 C 4.449480 5.223713 5.093808 3.812743 2.303865 20 C 4.062552 4.656726 3.812105 5.094604 1.496679 21 O 4.668229 5.454266 4.684245 4.685309 2.356290 22 O 5.294608 6.139785 6.064258 3.803737 3.505621 23 O 4.647048 5.171716 3.803007 6.065251 2.508553 16 17 18 19 20 16 H 0.000000 17 C 2.216232 0.000000 18 H 2.759219 1.090371 0.000000 19 C 3.379160 1.496680 2.268259 0.000000 20 C 2.268259 2.303865 3.379159 2.273730 0.000000 21 O 3.383442 2.356289 3.383441 1.410065 1.410067 22 O 4.565796 2.508553 2.929713 1.217137 3.403961 23 O 2.929714 3.505620 4.565795 3.403960 1.217136 21 22 23 21 O 0.000000 22 O 2.240286 0.000000 23 O 2.240287 4.444469 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1128199 0.7059894 0.5881683 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3471952261 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912219187428E-01 A.U. after 11 cycles Convg = 0.5897D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.21D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.23D-07 Max=8.52D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.23D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519045 0.000001437 0.000260333 2 6 0.000801502 -0.000001954 0.000430150 3 6 0.000802051 0.000001467 0.000430438 4 6 0.000519049 -0.000001818 0.000260253 5 1 0.000020719 -0.000000152 0.000030415 6 1 0.000045775 -0.000001735 -0.000002733 7 1 0.000020671 0.000000156 0.000030411 8 1 0.000045794 0.000001680 -0.000002792 9 6 0.000951755 -0.000000983 0.000515508 10 1 0.000092341 -0.000000534 0.000051695 11 6 0.000952133 0.000000439 0.000515705 12 1 0.000092403 0.000000488 0.000051734 13 1 0.000071432 0.000000381 0.000038516 14 1 0.000071341 -0.000000420 0.000038466 15 6 -0.001633809 -0.000011702 -0.001012259 16 1 -0.000206235 0.000012784 -0.000108674 17 6 -0.001633774 0.000012661 -0.001012257 18 1 -0.000206241 -0.000012659 -0.000108672 19 6 -0.000534428 -0.000008070 -0.000280893 20 6 -0.000534447 0.000008403 -0.000280885 21 8 0.000164282 -0.000000033 0.000209539 22 8 -0.000210670 -0.000022129 -0.000027020 23 8 -0.000210690 0.000022291 -0.000026979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633809 RMS 0.000435813 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 9.55805 # 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 1.237558 0.761369 1.577786 2 6 0 1.911904 1.408467 0.427478 3 6 0 1.910327 -1.409462 0.428913 4 6 0 1.236531 -0.760439 1.578458 5 1 0 1.725238 1.130356 2.522068 6 1 0 0.171092 1.127637 1.606950 7 1 0 1.723423 -1.129241 2.523217 8 1 0 0.169563 -1.125253 1.607622 9 6 0 2.485145 0.722780 -0.574361 10 1 0 2.983256 1.229295 -1.414269 11 6 0 2.484374 -0.725438 -0.573601 12 1 0 2.982009 -1.233364 -1.412937 13 1 0 1.914066 -2.510951 0.448338 14 1 0 1.916825 2.509970 0.445752 15 6 0 -0.755279 -0.674664 -1.521920 16 1 0 -0.271434 -1.380032 -2.198130 17 6 0 -0.754771 0.674507 -1.522090 18 1 0 -0.270394 1.379340 -2.198477 19 6 0 -1.565799 1.137225 -0.352348 20 6 0 -1.566662 -1.136476 -0.352066 21 8 0 -2.045902 0.000643 0.330234 22 8 0 -1.871672 2.222755 0.105314 23 8 0 -1.873369 -2.221657 0.105861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482123 0.000000 3 C 2.546573 2.817929 0.000000 4 C 1.521808 2.546573 1.482123 0.000000 5 H 1.125012 2.121202 3.296397 2.168949 0.000000 6 H 1.127986 2.121426 3.293871 2.168133 1.803557 7 H 2.168942 3.296605 2.121219 1.125010 2.259597 8 H 2.168143 3.293664 2.121412 1.127989 2.888617 9 C 2.487911 1.342554 2.425579 2.897173 3.214257 10 H 3.495541 2.138206 3.392865 3.995810 4.133659 11 C 2.897173 2.425578 1.342555 2.487910 3.688282 12 H 3.995810 3.392863 2.138206 3.495540 4.759297 13 H 3.527236 3.919474 1.101667 2.191008 4.194655 14 H 2.191007 1.101666 3.919474 3.527237 2.500226 15 C 3.954967 3.905566 3.383953 3.686056 5.075914 16 H 4.595671 4.408686 3.415012 4.113450 5.706927 17 C 3.685939 3.383883 3.905392 3.954460 4.765864 18 H 4.112903 3.414515 4.408644 4.595075 5.131090 19 C 3.424251 3.574370 4.379434 3.896434 4.369581 20 C 3.897408 4.380050 3.574060 3.424356 4.922984 21 O 3.593911 4.201863 4.201176 3.593282 4.505762 22 O 3.737798 3.883594 5.253688 4.553079 4.468982 23 O 4.554434 5.254477 3.883347 3.738339 5.479418 6 7 8 9 10 6 H 0.000000 7 H 2.888386 0.000000 8 H 2.252890 1.803555 0.000000 9 C 3.205756 3.688522 3.679429 0.000000 10 H 4.128724 4.759586 4.753165 1.100052 0.000000 11 C 3.679669 3.214403 3.205610 1.448219 2.185540 12 H 4.753452 4.133787 4.128598 2.185540 2.462659 13 H 4.197578 2.500119 2.511451 3.439341 4.312993 14 H 2.511337 4.194892 4.197346 2.134869 2.497415 15 C 3.727771 4.765893 3.294297 3.653912 4.196819 16 H 4.578523 5.131615 3.839679 3.828469 4.244530 17 C 3.294456 5.075378 3.726745 3.376030 3.780511 18 H 3.839212 5.706372 4.577438 3.265244 3.350184 19 C 2.618345 4.921862 3.460025 4.078138 4.672264 20 C 3.461753 4.369435 2.618202 4.463563 5.237069 21 O 2.795565 4.504845 2.794217 4.676555 5.463085 22 O 2.761717 5.477850 4.199134 4.657654 5.183282 23 O 4.201293 4.469217 2.762420 5.303684 6.148712 11 12 13 14 15 11 C 0.000000 12 H 1.100052 0.000000 13 H 2.134870 2.497414 0.000000 14 H 3.439340 4.312991 5.020923 0.000000 15 C 3.375980 3.780390 3.792000 4.599322 0.000000 16 H 3.265282 3.350065 3.613748 5.187553 1.090372 17 C 3.653975 4.197072 4.599175 3.791933 1.349171 18 H 3.828715 4.245164 5.187664 3.613059 2.216253 19 C 4.463448 5.237089 5.104875 3.827540 2.303862 20 C 4.077858 4.671750 3.826917 5.105660 1.496720 21 O 4.676271 5.462720 4.690777 4.691831 2.356314 22 O 5.303574 6.148826 6.071033 3.814591 3.505603 23 O 4.657281 5.182487 3.813875 6.072017 2.508582 16 17 18 19 20 16 H 0.000000 17 C 2.216253 0.000000 18 H 2.759372 1.090372 0.000000 19 C 3.379183 1.496720 2.268235 0.000000 20 C 2.268235 2.303862 3.379183 2.273701 0.000000 21 O 3.383433 2.356314 3.383433 1.410048 1.410050 22 O 4.565817 2.508582 2.929658 1.217122 3.403918 23 O 2.929659 3.505603 4.565817 3.403916 1.217122 21 22 23 21 O 0.000000 22 O 2.240252 0.000000 23 O 2.240252 4.444412 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1111999 0.7012167 0.5853102 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8657323855 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.915087169068E-01 A.U. after 11 cycles Convg = 0.6178D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.72D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.09D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464923 0.000001591 0.000227914 2 6 0.000749577 -0.000002535 0.000399444 3 6 0.000750106 0.000002081 0.000399725 4 6 0.000464905 -0.000001941 0.000227820 5 1 0.000016356 -0.000000295 0.000027371 6 1 0.000041454 -0.000001596 -0.000005083 7 1 0.000016302 0.000000299 0.000027365 8 1 0.000041472 0.000001546 -0.000005147 9 6 0.000925904 -0.000000389 0.000500850 10 1 0.000091078 -0.000000597 0.000051402 11 6 0.000926268 -0.000000135 0.000501040 12 1 0.000091138 0.000000553 0.000051441 13 1 0.000065861 0.000000329 0.000035317 14 1 0.000065773 -0.000000365 0.000035269 15 6 -0.001570056 -0.000011831 -0.000955288 16 1 -0.000198689 0.000013034 -0.000101136 17 6 -0.001570017 0.000012755 -0.000955286 18 1 -0.000198695 -0.000012913 -0.000101133 19 6 -0.000501152 -0.000008070 -0.000263250 20 6 -0.000501180 0.000008381 -0.000263245 21 8 0.000188980 -0.000000041 0.000203589 22 8 -0.000180130 -0.000022491 -0.000019502 23 8 -0.000180180 0.000022630 -0.000019478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570056 RMS 0.000414867 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 9.82358 # 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 1.242570 0.761364 1.580216 2 6 0 1.920174 1.408451 0.431848 3 6 0 1.918603 -1.409452 0.433286 4 6 0 1.241543 -0.760438 1.580887 5 1 0 1.727383 1.130389 2.525949 6 1 0 0.175967 1.127520 1.606065 7 1 0 1.725560 -1.129274 2.527099 8 1 0 0.174439 -1.125143 1.606727 9 6 0 2.495528 0.722767 -0.568747 10 1 0 2.995610 1.229264 -1.407487 11 6 0 2.494761 -0.725431 -0.567985 12 1 0 2.994372 -1.233339 -1.406151 13 1 0 1.922661 -2.510924 0.452918 14 1 0 1.925409 2.509939 0.450326 15 6 0 -0.772593 -0.674640 -1.532770 16 1 0 -0.296087 -1.380094 -2.214086 17 6 0 -0.772084 0.674493 -1.532940 18 1 0 -0.295045 1.379416 -2.214433 19 6 0 -1.571412 1.137214 -0.355125 20 6 0 -1.572275 -1.136461 -0.354842 21 8 0 -2.044475 0.000642 0.332340 22 8 0 -1.873152 2.222729 0.105270 23 8 0 -1.874849 -2.221630 0.105817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482099 0.000000 3 C 2.546549 2.817904 0.000000 4 C 1.521803 2.546549 1.482099 0.000000 5 H 1.125004 2.121260 3.296452 2.168966 0.000000 6 H 1.127998 2.121312 3.293694 2.168058 1.803631 7 H 2.168959 3.296665 2.121277 1.125002 2.259665 8 H 2.168067 3.293483 2.121298 1.128002 2.888603 9 C 2.487857 1.342529 2.425546 2.897120 3.214552 10 H 3.495489 2.138182 3.392817 3.995753 4.134017 11 C 2.897120 2.425545 1.342530 2.487857 3.688545 12 H 3.995752 3.392816 2.138182 3.495488 4.759610 13 H 3.527208 3.919433 1.101655 2.190990 4.194610 14 H 2.190989 1.101655 3.919433 3.527209 2.500116 15 C 3.976640 3.930647 3.412896 3.709308 5.097177 16 H 4.620609 4.437202 3.451708 4.141267 5.732790 17 C 3.709194 3.412820 3.930480 3.976134 4.788503 18 H 4.140725 3.451209 4.437166 4.620014 5.159792 19 C 3.435884 3.589438 4.391731 3.906653 4.379803 20 C 3.907626 4.392341 3.589137 3.435988 4.932069 21 O 3.597298 4.208357 4.207677 3.596668 4.507234 22 O 3.744165 3.893459 5.260963 4.558295 4.474007 23 O 4.559650 5.261748 3.893219 3.744704 5.483534 6 7 8 9 10 6 H 0.000000 7 H 2.888367 0.000000 8 H 2.252664 1.803629 0.000000 9 C 3.205308 3.688790 3.678983 0.000000 10 H 4.128224 4.759905 4.752654 1.100048 0.000000 11 C 3.679229 3.214701 3.205158 1.448199 2.185508 12 H 4.752947 4.134146 4.128094 2.185508 2.462604 13 H 4.197496 2.500007 2.511563 3.439293 4.312926 14 H 2.511446 4.194854 4.197258 2.134836 2.497384 15 C 3.741635 4.788528 3.310025 3.682758 4.223730 16 H 4.593965 5.160310 3.858109 3.862937 4.277221 17 C 3.310195 5.096639 3.740603 3.407241 3.810384 18 H 3.857656 5.732234 4.592875 3.305567 3.391477 19 C 2.626726 4.930944 3.466283 4.093581 4.687603 20 C 3.468013 4.379652 2.626575 4.477668 5.250741 21 O 2.796889 4.506311 2.795538 4.684555 5.471650 22 O 2.766000 5.481962 4.201815 4.667928 5.194251 23 O 4.203974 4.474237 2.766695 5.312694 6.157932 11 12 13 14 15 11 C 0.000000 12 H 1.100048 0.000000 13 H 2.134837 2.497384 0.000000 14 H 3.439293 4.312925 5.020865 0.000000 15 C 3.407197 3.810275 3.818284 4.620977 0.000000 16 H 3.305611 3.391373 3.648908 5.212148 1.090374 17 C 3.682826 4.223990 4.620841 3.818203 1.349133 18 H 3.863184 4.277859 5.212268 3.648210 2.216272 19 C 4.477557 5.250767 5.115700 3.841989 2.303861 20 C 4.093306 4.687099 3.841381 5.116475 1.496758 21 O 4.684275 5.471292 4.696879 4.697921 2.356337 22 O 5.312587 6.158050 6.077543 3.824999 3.505589 23 O 4.667560 5.193465 3.824298 6.078519 2.508608 16 17 18 19 20 16 H 0.000000 17 C 2.216272 0.000000 18 H 2.759511 1.090374 0.000000 19 C 3.379206 1.496758 2.268215 0.000000 20 C 2.268215 2.303861 3.379205 2.273674 0.000000 21 O 3.383427 2.356337 3.383426 1.410032 1.410034 22 O 4.565838 2.508608 2.929610 1.217108 3.403878 23 O 2.929611 3.505588 4.565838 3.403876 1.217108 21 22 23 21 O 0.000000 22 O 2.240219 0.000000 23 O 2.240219 4.444359 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1096543 0.6965451 0.5824859 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3953264639 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.917816072381E-01 A.U. after 11 cycles Convg = 0.7261D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.10D-07 Max=8.57D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.85 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 0.000415120 0.000001772 0.000198266 2 6 0.000700851 -0.000003112 0.000370965 3 6 0.000701359 0.000002689 0.000371238 4 6 0.000415084 -0.000002096 0.000198160 5 1 0.000012308 -0.000000424 0.000024526 6 1 0.000037529 -0.000001498 -0.000007247 7 1 0.000012248 0.000000427 0.000024518 8 1 0.000037547 0.000001453 -0.000007315 9 6 0.000896429 0.000000224 0.000484857 10 1 0.000089223 -0.000000669 0.000050848 11 6 0.000896780 -0.000000726 0.000485042 12 1 0.000089279 0.000000628 0.000050888 13 1 0.000060848 0.000000307 0.000032463 14 1 0.000060766 -0.000000341 0.000032416 15 6 -0.001505562 -0.000011911 -0.000898931 16 1 -0.000190998 0.000013225 -0.000093733 17 6 -0.001505531 0.000012797 -0.000898932 18 1 -0.000191007 -0.000013107 -0.000093731 19 6 -0.000469137 -0.000008019 -0.000246579 20 6 -0.000469174 0.000008314 -0.000246579 21 8 0.000209370 -0.000000050 0.000195268 22 8 -0.000151628 -0.000022918 -0.000013209 23 8 -0.000151705 0.000023034 -0.000013197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505562 RMS 0.000394288 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 10.08911 # 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 1.247271 0.761360 1.582435 2 6 0 1.928310 1.408436 0.436124 3 6 0 1.926745 -1.409441 0.437566 4 6 0 1.246243 -0.760438 1.583105 5 1 0 1.729094 1.130415 2.529677 6 1 0 0.180544 1.127414 1.604853 7 1 0 1.727264 -1.129300 2.530827 8 1 0 0.179017 -1.125042 1.605506 9 6 0 2.506092 0.722755 -0.563042 10 1 0 3.008340 1.229236 -1.400489 11 6 0 2.505329 -0.725424 -0.562277 12 1 0 3.007110 -1.233318 -1.399148 13 1 0 1.931028 -2.510899 0.457355 14 1 0 1.933764 2.509909 0.454756 15 6 0 -0.790036 -0.674619 -1.543538 16 1 0 -0.320939 -1.380149 -2.229901 17 6 0 -0.789527 0.674482 -1.543708 18 1 0 -0.319898 1.379485 -2.230248 19 6 0 -1.576944 1.137204 -0.357852 20 6 0 -1.577808 -1.136447 -0.357570 21 8 0 -2.042814 0.000642 0.334493 22 8 0 -1.874464 2.222704 0.105280 23 8 0 -1.876163 -2.221604 0.105827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482076 0.000000 3 C 2.546525 2.817878 0.000000 4 C 1.521798 2.546526 1.482076 0.000000 5 H 1.124998 2.121307 3.296493 2.168978 0.000000 6 H 1.128009 2.121223 3.293541 2.167988 1.803694 7 H 2.168971 3.296711 2.121324 1.124996 2.259716 8 H 2.167997 3.293325 2.121208 1.128012 2.888584 9 C 2.487809 1.342507 2.425514 2.897072 3.214781 10 H 3.495442 2.138160 3.392773 3.995700 4.134300 11 C 2.897072 2.425513 1.342507 2.487808 3.688747 12 H 3.995700 3.392772 2.138159 3.495441 4.759856 13 H 3.527182 3.919394 1.101644 2.190973 4.194576 14 H 2.190972 1.101644 3.919394 3.527183 2.500038 15 C 3.998045 3.955703 3.441749 3.732251 5.118128 16 H 4.645347 4.465761 3.488312 4.168827 5.758398 17 C 3.732140 3.441666 3.955542 3.997539 4.810799 18 H 4.168291 3.487810 4.465730 4.644753 5.188187 19 C 3.447051 3.604271 4.403854 3.916471 4.389505 20 C 3.917443 4.404457 3.603978 3.447154 4.940694 21 O 3.600098 4.214503 4.213829 3.599468 4.508049 22 O 3.750033 3.903022 5.268025 4.563104 4.478440 23 O 4.564459 5.268805 3.902790 3.750570 5.487163 6 7 8 9 10 6 H 0.000000 7 H 2.888343 0.000000 8 H 2.252457 1.803692 0.000000 9 C 3.204948 3.688998 3.678618 0.000000 10 H 4.127818 4.760157 4.752231 1.100043 0.000000 11 C 3.678870 3.214933 3.204794 1.448179 2.185478 12 H 4.752532 4.134433 4.127685 2.185478 2.462555 13 H 4.197412 2.499925 2.511652 3.439248 4.312864 14 H 2.511532 4.194825 4.197170 2.134805 2.497353 15 C 3.755225 4.810819 3.325420 3.711939 4.251210 16 H 4.609197 5.188698 3.876258 3.897786 4.310558 17 C 3.325601 5.117587 3.754186 3.438771 3.840841 18 H 3.875821 5.757839 4.608100 3.346206 3.433401 19 C 2.634592 4.939564 3.472165 4.109143 4.703232 20 C 3.473899 4.389349 2.634431 4.491892 5.264683 21 O 2.797633 4.507121 2.796278 4.692500 5.480306 22 O 2.769737 5.485586 4.204149 4.678224 5.205391 23 O 4.206310 4.478665 2.770424 5.321729 6.167305 11 12 13 14 15 11 C 0.000000 12 H 1.100043 0.000000 13 H 2.134805 2.497353 0.000000 14 H 3.439247 4.312862 5.020810 0.000000 15 C 3.438733 3.840744 3.844436 4.642572 0.000000 16 H 3.346256 3.433311 3.683923 5.236756 1.090376 17 C 3.712010 4.251477 4.642448 3.844342 1.349101 18 H 3.898035 4.311201 5.236885 3.683218 2.216291 19 C 4.491784 5.264715 5.126313 3.856128 2.303861 20 C 4.108875 4.702738 3.855534 5.127077 1.496793 21 O 4.692225 5.479954 4.702590 4.703621 2.356359 22 O 5.321624 6.167428 6.083809 3.835000 3.505576 23 O 4.677862 5.204615 3.834314 6.084777 2.508633 16 17 18 19 20 16 H 0.000000 17 C 2.216291 0.000000 18 H 2.759635 1.090376 0.000000 19 C 3.379228 1.496793 2.268200 0.000000 20 C 2.268200 2.303860 3.379227 2.273651 0.000000 21 O 3.383423 2.356358 3.383422 1.410017 1.410019 22 O 4.565858 2.508633 2.929571 1.217095 3.403841 23 O 2.929572 3.505575 4.565858 3.403839 1.217094 21 22 23 21 O 0.000000 22 O 2.240187 0.000000 23 O 2.240188 4.444309 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1081824 0.6919727 0.5796954 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9358765827 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920408014601E-01 A.U. after 11 cycles Convg = 0.7291D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.61D-04 Max=8.42D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.91D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.03D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369295 0.000001970 0.000171145 2 6 0.000654803 -0.000003685 0.000344376 3 6 0.000655284 0.000003290 0.000344637 4 6 0.000369239 -0.000002269 0.000171027 5 1 0.000008585 -0.000000537 0.000021847 6 1 0.000033971 -0.000001431 -0.000009199 7 1 0.000008523 0.000000541 0.000021836 8 1 0.000033989 0.000001390 -0.000009269 9 6 0.000863965 0.000000823 0.000467749 10 1 0.000086868 -0.000000750 0.000050069 11 6 0.000864308 -0.000001303 0.000467933 12 1 0.000086924 0.000000712 0.000050109 13 1 0.000056279 0.000000305 0.000029881 14 1 0.000056199 -0.000000337 0.000029836 15 6 -0.001440345 -0.000011950 -0.000843242 16 1 -0.000183207 0.000013369 -0.000086478 17 6 -0.001440310 0.000012803 -0.000843242 18 1 -0.000183212 -0.000013255 -0.000086474 19 6 -0.000438269 -0.000007935 -0.000230720 20 6 -0.000438308 0.000008211 -0.000230725 21 8 0.000225789 -0.000000056 0.000185010 22 8 -0.000125136 -0.000023383 -0.000008054 23 8 -0.000125233 0.000023479 -0.000008053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440345 RMS 0.000374018 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 10.35464 # 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 1.251671 0.761356 1.584451 2 6 0 1.936322 1.408421 0.440315 3 6 0 1.934764 -1.409431 0.441759 4 6 0 1.250643 -0.760437 1.585120 5 1 0 1.730375 1.130435 2.533258 6 1 0 0.184835 1.127316 1.603311 7 1 0 1.728536 -1.129319 2.534409 8 1 0 0.183307 -1.124950 1.603953 9 6 0 2.516816 0.722743 -0.557252 10 1 0 3.021410 1.229211 -1.393290 11 6 0 2.516057 -0.725418 -0.556485 12 1 0 3.020190 -1.233300 -1.391943 13 1 0 1.939194 -2.510876 0.461665 14 1 0 1.941918 2.509880 0.459060 15 6 0 -0.807603 -0.674599 -1.554214 16 1 0 -0.345982 -1.380197 -2.245562 17 6 0 -0.807094 0.674472 -1.554384 18 1 0 -0.344940 1.379548 -2.245910 19 6 0 -1.582396 1.137195 -0.360532 20 6 0 -1.583260 -1.136435 -0.360250 21 8 0 -2.040929 0.000642 0.336679 22 8 0 -1.875609 2.222681 0.105340 23 8 0 -1.877308 -2.221581 0.105888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482056 0.000000 3 C 2.546503 2.817853 0.000000 4 C 1.521793 2.546503 1.482056 0.000000 5 H 1.124994 2.121345 3.296523 2.168987 0.000000 6 H 1.128017 2.121153 3.293409 2.167923 1.803748 7 H 2.168980 3.296746 2.121362 1.124992 2.259755 8 H 2.167933 3.293188 2.121138 1.128021 2.888562 9 C 2.487765 1.342485 2.425484 2.897028 3.214958 10 H 3.495398 2.138139 3.392733 3.995652 4.134526 11 C 2.897029 2.425483 1.342485 2.487764 3.688902 12 H 3.995652 3.392731 2.138138 3.495397 4.760049 13 H 3.527157 3.919356 1.101634 2.190956 4.194550 14 H 2.190955 1.101633 3.919356 3.527158 2.499984 15 C 4.019179 3.980734 3.470513 3.754885 5.138765 16 H 4.669877 4.494357 3.524820 4.196122 5.783741 17 C 3.754777 3.470423 3.980581 4.018672 4.832750 18 H 4.195592 3.524315 4.494332 4.669283 5.216267 19 C 3.457767 3.618881 4.415811 3.925899 4.398695 20 C 3.926870 4.416408 3.618596 3.457867 4.948865 21 O 3.602338 4.220321 4.219654 3.601706 4.508229 22 O 3.755412 3.912294 5.274880 4.567515 4.482288 23 O 4.568870 5.275655 3.912070 3.755948 5.490311 6 7 8 9 10 6 H 0.000000 7 H 2.888314 0.000000 8 H 2.252266 1.803746 0.000000 9 C 3.204660 3.689159 3.678320 0.000000 10 H 4.127488 4.760358 4.751880 1.100038 0.000000 11 C 3.678578 3.215114 3.204503 1.448161 2.185451 12 H 4.752188 4.134662 4.127353 2.185451 2.462511 13 H 4.197329 2.499869 2.511723 3.439204 4.312806 14 H 2.511601 4.194804 4.197080 2.134774 2.497322 15 C 3.768526 4.832764 3.340470 3.741424 4.279221 16 H 4.624199 5.216770 3.894107 3.932983 4.344504 17 C 3.340662 5.138221 3.767480 3.470587 3.871838 18 H 3.893685 5.783180 4.623094 3.387123 3.475900 19 C 2.641947 4.947731 3.477673 4.124804 4.719119 20 C 3.479411 4.398533 2.641777 4.506215 5.278867 21 O 2.797816 4.507293 2.796456 4.700380 5.489030 22 O 2.772935 5.488729 4.206139 4.688522 5.216672 23 O 4.208303 4.482506 2.773614 5.330771 6.176806 11 12 13 14 15 11 C 0.000000 12 H 1.100038 0.000000 13 H 2.134774 2.497322 0.000000 14 H 3.439204 4.312804 5.020758 0.000000 15 C 3.470556 3.871753 3.870475 4.664123 0.000000 16 H 3.387179 3.475825 3.718810 5.261385 1.090379 17 C 3.741500 4.279495 4.664011 3.870368 1.349072 18 H 3.933235 4.345150 5.261523 3.718096 2.216308 19 C 4.506111 5.278906 5.136733 3.869985 2.303862 20 C 4.124541 4.718636 3.869408 5.137487 1.496825 21 O 4.700108 5.488685 4.707942 4.708962 2.356378 22 O 5.330668 6.176933 6.089848 3.844621 3.505565 23 O 4.688166 5.215907 3.843951 6.090808 2.508657 16 17 18 19 20 16 H 0.000000 17 C 2.216308 0.000000 18 H 2.759745 1.090379 0.000000 19 C 3.379249 1.496826 2.268189 0.000000 20 C 2.268188 2.303861 3.379248 2.273631 0.000000 21 O 3.383420 2.356378 3.383419 1.410003 1.410005 22 O 4.565877 2.508657 2.929539 1.217083 3.403807 23 O 2.929539 3.505565 4.565876 3.403806 1.217082 21 22 23 21 O 0.000000 22 O 2.240158 0.000000 23 O 2.240158 4.444262 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1067838 0.6874975 0.5769385 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4872784885 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.922864930703E-01 A.U. after 11 cycles Convg = 0.6804D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.90 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 0.000327137 0.000002186 0.000146337 2 6 0.000611038 -0.000004257 0.000319393 3 6 0.000611505 0.000003886 0.000319650 4 6 0.000327063 -0.000002465 0.000146208 5 1 0.000005188 -0.000000643 0.000019311 6 1 0.000030752 -0.000001390 -0.000010930 7 1 0.000005122 0.000000645 0.000019296 8 1 0.000030769 0.000001355 -0.000011001 9 6 0.000829156 0.000001419 0.000449779 10 1 0.000084103 -0.000000839 0.000049101 11 6 0.000829484 -0.000001874 0.000449960 12 1 0.000084159 0.000000804 0.000049142 13 1 0.000052077 0.000000317 0.000027530 14 1 0.000052000 -0.000000346 0.000027485 15 6 -0.001374577 -0.000011969 -0.000788375 16 1 -0.000175353 0.000013482 -0.000079379 17 6 -0.001374540 0.000012785 -0.000788373 18 1 -0.000175360 -0.000013371 -0.000079375 19 6 -0.000408478 -0.000007823 -0.000215597 20 6 -0.000408518 0.000008078 -0.000215602 21 8 0.000238606 -0.000000063 0.000173261 22 8 -0.000100607 -0.000023875 -0.000003905 23 8 -0.000100724 0.000023956 -0.000003915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374577 RMS 0.000354052 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 10.62018 # 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 1.255780 0.761352 1.586267 2 6 0 1.944219 1.408406 0.444425 3 6 0 1.942667 -1.409421 0.445873 4 6 0 1.254751 -0.760436 1.586934 5 1 0 1.731229 1.130449 2.536699 6 1 0 0.188846 1.127224 1.601434 7 1 0 1.729379 -1.129334 2.537850 8 1 0 0.187318 -1.124864 1.602065 9 6 0 2.527679 0.722731 -0.551385 10 1 0 3.034791 1.229188 -1.385899 11 6 0 2.526925 -0.725412 -0.550615 12 1 0 3.033580 -1.233284 -1.384547 13 1 0 1.947183 -2.510854 0.465864 14 1 0 1.949894 2.509853 0.463253 15 6 0 -0.825288 -0.674581 -1.564792 16 1 0 -0.371209 -1.380240 -2.261061 17 6 0 -0.824778 0.674465 -1.564962 18 1 0 -0.370166 1.379604 -2.261409 19 6 0 -1.587768 1.137188 -0.363167 20 6 0 -1.588633 -1.136425 -0.362885 21 8 0 -2.038829 0.000641 0.338887 22 8 0 -1.876584 2.222660 0.105446 23 8 0 -1.878285 -2.221558 0.105994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482036 0.000000 3 C 2.546481 2.817828 0.000000 4 C 1.521788 2.546482 1.482036 0.000000 5 H 1.124991 2.121375 3.296544 2.168993 0.000000 6 H 1.128025 2.121100 3.293293 2.167862 1.803794 7 H 2.168986 3.296772 2.121393 1.124989 2.259785 8 H 2.167872 3.293066 2.121085 1.128029 2.888535 9 C 2.487725 1.342466 2.425455 2.896988 3.215094 10 H 3.495357 2.138119 3.392695 3.995608 4.134706 11 C 2.896989 2.425455 1.342466 2.487724 3.689019 12 H 3.995608 3.392694 2.138119 3.495356 4.760201 13 H 3.527133 3.919319 1.101623 2.190941 4.194530 14 H 2.190939 1.101623 3.919320 3.527135 2.499950 15 C 4.040040 4.005740 3.499190 3.777209 5.159083 16 H 4.694192 4.522986 3.561230 4.223146 5.808812 17 C 3.777104 3.499093 4.005594 4.039533 4.854350 18 H 4.222623 3.560723 4.522967 4.693599 5.244022 19 C 3.468041 3.633276 4.427610 3.934944 4.407380 20 C 3.935916 4.428200 3.633000 3.468139 4.956590 21 O 3.604037 4.225827 4.225166 3.603405 4.507790 22 O 3.760313 3.921282 5.281531 4.571534 4.485557 23 O 4.572890 5.282302 3.921065 3.760847 5.492983 6 7 8 9 10 6 H 0.000000 7 H 2.888282 0.000000 8 H 2.252089 1.803792 0.000000 9 C 3.204432 3.689282 3.678076 0.000000 10 H 4.127222 4.760518 4.751588 1.100034 0.000000 11 C 3.678341 3.215253 3.204271 1.448143 2.185426 12 H 4.751904 4.134845 4.127083 2.185426 2.462472 13 H 4.197247 2.499832 2.511781 3.439163 4.312752 14 H 2.511655 4.194791 4.196992 2.134744 2.497292 15 C 3.781529 4.854358 3.355161 3.771188 4.307731 16 H 4.638955 5.244518 3.911638 3.968505 4.379025 17 C 3.355367 5.158534 3.780474 3.502662 3.903339 18 H 3.911233 5.808248 4.637842 3.428290 3.518931 19 C 2.648795 4.955450 3.482807 4.140544 4.735240 20 C 3.484550 4.407212 2.648615 4.520621 5.293272 21 O 2.797454 4.506847 2.796088 4.708184 5.497803 22 O 2.775601 5.491395 4.207787 4.698803 5.228069 23 O 4.209954 4.485768 2.776272 5.339804 6.186413 11 12 13 14 15 11 C 0.000000 12 H 1.100034 0.000000 13 H 2.134744 2.497292 0.000000 14 H 3.439162 4.312750 5.020708 0.000000 15 C 3.502637 3.903267 3.896416 4.685640 0.000000 16 H 3.428352 3.518872 3.753578 5.286041 1.090382 17 C 3.771268 4.308014 4.685539 3.896295 1.349046 18 H 3.968758 4.379675 5.286188 3.752855 2.216323 19 C 4.520521 5.293317 5.146977 3.883585 2.303863 20 C 4.140288 4.734768 3.883023 5.147720 1.496855 21 O 4.707916 5.497466 4.712963 4.713971 2.356396 22 O 5.339703 6.186544 6.095674 3.853887 3.505556 23 O 4.698453 5.227314 3.853233 6.096626 2.508678 16 17 18 19 20 16 H 0.000000 17 C 2.216323 0.000000 18 H 2.759844 1.090382 0.000000 19 C 3.379269 1.496856 2.268180 0.000000 20 C 2.268180 2.303863 3.379269 2.273613 0.000000 21 O 3.383418 2.356395 3.383417 1.409991 1.409993 22 O 4.565895 2.508678 2.929512 1.217071 3.403777 23 O 2.929513 3.505555 4.565894 3.403776 1.217070 21 22 23 21 O 0.000000 22 O 2.240130 0.000000 23 O 2.240130 4.444218 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1054584 0.6831178 0.5742154 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0494458032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925188888436E-01 A.U. after 11 cycles Convg = 0.6663D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.51D-04 Max=8.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.84D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.31D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288362 0.000002418 0.000123643 2 6 0.000569322 -0.000004828 0.000295837 3 6 0.000569772 0.000004482 0.000296089 4 6 0.000288275 -0.000002679 0.000123506 5 1 0.000002107 -0.000000742 0.000016900 6 1 0.000027846 -0.000001370 -0.000012437 7 1 0.000002036 0.000000746 0.000016882 8 1 0.000027865 0.000001338 -0.000012511 9 6 0.000792623 0.000001994 0.000431199 10 1 0.000081013 -0.000000933 0.000047986 11 6 0.000792942 -0.000002424 0.000431376 12 1 0.000081066 0.000000901 0.000048028 13 1 0.000048172 0.000000338 0.000025364 14 1 0.000048097 -0.000000365 0.000025320 15 6 -0.001308561 -0.000011976 -0.000734550 16 1 -0.000167493 0.000013574 -0.000072456 17 6 -0.001308531 0.000012759 -0.000734550 18 1 -0.000167498 -0.000013469 -0.000072453 19 6 -0.000379736 -0.000007677 -0.000201152 20 6 -0.000379780 0.000007918 -0.000201156 21 8 0.000248201 -0.000000068 0.000160434 22 8 -0.000077984 -0.000024397 -0.000000638 23 8 -0.000078118 0.000024460 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308561 RMS 0.000334429 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 10.88571 # 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 1.259603 0.761348 1.587887 2 6 0 1.952005 1.408391 0.448461 3 6 0 1.950459 -1.409411 0.449912 4 6 0 1.258572 -0.760435 1.588552 5 1 0 1.731656 1.130460 2.540001 6 1 0 0.192586 1.127138 1.599221 7 1 0 1.729795 -1.129345 2.541152 8 1 0 0.191057 -1.124783 1.599839 9 6 0 2.538669 0.722720 -0.545443 10 1 0 3.048459 1.229167 -1.378323 11 6 0 2.537918 -0.725407 -0.544671 12 1 0 3.047257 -1.233270 -1.376966 13 1 0 1.955010 -2.510833 0.469963 14 1 0 1.957709 2.509828 0.467345 15 6 0 -0.843085 -0.674565 -1.575264 16 1 0 -0.396614 -1.380276 -2.276389 17 6 0 -0.842575 0.674459 -1.575434 18 1 0 -0.395571 1.379656 -2.276736 19 6 0 -1.593059 1.137182 -0.365756 20 6 0 -1.593924 -1.136415 -0.365474 21 8 0 -2.036522 0.000641 0.341107 22 8 0 -1.877388 2.222640 0.105596 23 8 0 -1.879091 -2.221538 0.106143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482018 0.000000 3 C 2.546461 2.817803 0.000000 4 C 1.521784 2.546461 1.482017 0.000000 5 H 1.124988 2.121399 3.296557 2.168997 0.000000 6 H 1.128032 2.121062 3.293192 2.167804 1.803833 7 H 2.168990 3.296792 2.121418 1.124986 2.259806 8 H 2.167815 3.292959 2.121047 1.128036 2.888506 9 C 2.487689 1.342448 2.425429 2.896951 3.215196 10 H 3.495320 2.138101 3.392660 3.995567 4.134849 11 C 2.896952 2.425428 1.342448 2.487688 3.689106 12 H 3.995567 3.392659 2.138101 3.495319 4.760320 13 H 3.527111 3.919284 1.101613 2.190926 4.194515 14 H 2.190925 1.101613 3.919285 3.527112 2.499932 15 C 4.060624 4.030719 3.527779 3.799219 5.179074 16 H 4.718287 4.551647 3.597543 4.249895 5.833604 17 C 3.799119 3.527674 4.030581 4.060117 4.875593 18 H 4.249379 3.597032 4.551633 4.717693 5.271447 19 C 3.477880 3.647462 4.439253 3.943611 4.415563 20 C 3.944584 4.439836 3.647195 3.477976 4.963869 21 O 3.605215 4.231032 4.230378 3.604581 4.506749 22 O 3.764741 3.929988 5.287982 4.575166 4.488249 23 O 4.576524 5.288748 3.929781 3.765273 5.495184 6 7 8 9 10 6 H 0.000000 7 H 2.888246 0.000000 8 H 2.251922 1.803831 0.000000 9 C 3.204254 3.689375 3.677877 0.000000 10 H 4.127007 4.760645 4.751344 1.100029 0.000000 11 C 3.678149 3.215359 3.204088 1.448127 2.185403 12 H 4.751669 4.134991 4.126865 2.185403 2.462437 13 H 4.197165 2.499811 2.511829 3.439123 4.312701 14 H 2.511700 4.194783 4.196903 2.134715 2.497262 15 C 3.794220 4.875595 3.369485 3.801209 4.336714 16 H 4.653454 5.271934 3.928839 4.004329 4.414096 17 C 3.369705 5.178521 3.793155 3.534971 3.935314 18 H 3.928452 5.833037 4.652331 3.469684 3.562462 19 C 2.655139 4.962723 3.487566 4.156349 4.751572 20 C 3.489315 4.415387 2.654948 4.535096 5.307877 21 O 2.796563 4.505798 2.795191 4.715903 5.506610 22 O 2.777738 5.493588 4.209093 4.709052 5.239558 23 O 4.211265 4.488453 2.778401 5.348814 6.196107 11 12 13 14 15 11 C 0.000000 12 H 1.100029 0.000000 13 H 2.134715 2.497262 0.000000 14 H 3.439122 4.312699 5.020662 0.000000 15 C 3.534953 3.935255 3.922267 4.707128 0.000000 16 H 3.469753 3.562418 3.788238 5.310727 1.090385 17 C 3.801294 4.337005 4.707039 3.922132 1.349023 18 H 4.004585 4.414752 5.310885 3.787505 2.216338 19 C 4.534999 5.307929 5.157057 3.896944 2.303865 20 C 4.156100 4.751111 3.896398 5.157788 1.496883 21 O 4.715639 5.506280 4.717673 4.718669 2.356411 22 O 5.348715 6.196243 6.101295 3.862811 3.505548 23 O 4.708708 5.238815 3.862174 6.102239 2.508698 16 17 18 19 20 16 H 0.000000 17 C 2.216338 0.000000 18 H 2.759932 1.090385 0.000000 19 C 3.379288 1.496883 2.268174 0.000000 20 C 2.268174 2.303865 3.379288 2.273597 0.000000 21 O 3.383418 2.356411 3.383417 1.409979 1.409981 22 O 4.565911 2.508698 2.929490 1.217060 3.403749 23 O 2.929490 3.505547 4.565911 3.403748 1.217059 21 22 23 21 O 0.000000 22 O 2.240105 0.000000 23 O 2.240105 4.444178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1042065 0.6788322 0.5715259 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6223244768 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927382317087E-01 A.U. after 11 cycles Convg = 0.6989D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.80D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.83D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252714 0.000002667 0.000102890 2 6 0.000529519 -0.000005403 0.000273584 3 6 0.000529953 0.000005081 0.000273833 4 6 0.000252615 -0.000002910 0.000102744 5 1 -0.000000671 -0.000000837 0.000014599 6 1 0.000025231 -0.000001370 -0.000013727 7 1 -0.000000745 0.000000840 0.000014578 8 1 0.000025251 0.000001342 -0.000013803 9 6 0.000754929 0.000002551 0.000412246 10 1 0.000077685 -0.000001033 0.000046767 11 6 0.000755240 -0.000002957 0.000412419 12 1 0.000077736 0.000001004 0.000046809 13 1 0.000044536 0.000000366 0.000023362 14 1 0.000044463 -0.000000391 0.000023318 15 6 -0.001242701 -0.000011983 -0.000682035 16 1 -0.000159678 0.000013659 -0.000065731 17 6 -0.001242661 0.000012732 -0.000682027 18 1 -0.000159683 -0.000013557 -0.000065726 19 6 -0.000352051 -0.000007506 -0.000187357 20 6 -0.000352103 0.000007733 -0.000187372 21 8 0.000254972 -0.000000075 0.000146905 22 8 -0.000057202 -0.000024943 0.000001873 23 8 -0.000057348 0.000024990 0.000001854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242701 RMS 0.000315212 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 11.15124 # 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 1.263145 0.761344 1.589311 2 6 0 1.959683 1.408377 0.452426 3 6 0 1.958144 -1.409402 0.453880 4 6 0 1.262113 -0.760435 1.589973 5 1 0 1.731658 1.130468 2.543166 6 1 0 0.196059 1.127057 1.596666 7 1 0 1.729785 -1.129353 2.544317 8 1 0 0.194529 -1.124706 1.597271 9 6 0 2.549770 0.722709 -0.539430 10 1 0 3.062393 1.229148 -1.370569 11 6 0 2.549025 -0.725402 -0.538655 12 1 0 3.061201 -1.233258 -1.369205 13 1 0 1.962690 -2.510813 0.473971 14 1 0 1.965376 2.509804 0.471344 15 6 0 -0.860990 -0.674549 -1.585625 16 1 0 -0.422198 -1.380308 -2.291539 17 6 0 -0.860480 0.674454 -1.585795 18 1 0 -0.421153 1.379703 -2.291886 19 6 0 -1.598267 1.137177 -0.368301 20 6 0 -1.599134 -1.136407 -0.368019 21 8 0 -2.034014 0.000640 0.343332 22 8 0 -1.878019 2.222621 0.105786 23 8 0 -1.879723 -2.221518 0.106333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482000 0.000000 3 C 2.546441 2.817780 0.000000 4 C 1.521779 2.546441 1.482000 0.000000 5 H 1.124987 2.121419 3.296566 2.169000 0.000000 6 H 1.128039 2.121037 3.293103 2.167750 1.803867 7 H 2.168992 3.296807 2.121438 1.124984 2.259822 8 H 2.167761 3.292863 2.121021 1.128043 2.888475 9 C 2.487656 1.342431 2.425404 2.896918 3.215271 10 H 3.495286 2.138084 3.392628 3.995530 4.134962 11 C 2.896919 2.425403 1.342431 2.487655 3.689168 12 H 3.995530 3.392627 2.138084 3.495285 4.760413 13 H 3.527089 3.919251 1.101604 2.190912 4.194505 14 H 2.190910 1.101604 3.919251 3.527091 2.499927 15 C 4.080926 4.055667 3.556277 3.820912 5.198733 16 H 4.742157 4.580335 3.633758 4.276363 5.858110 17 C 3.820815 3.556165 4.055536 4.080418 4.896472 18 H 4.275854 3.633243 4.580327 4.741562 5.298532 19 C 3.487288 3.661442 4.450742 3.951904 4.423244 20 C 3.952878 4.451319 3.661184 3.487381 4.970703 21 O 3.605883 4.235947 4.235300 3.605247 4.505115 22 O 3.768698 3.938415 5.294233 4.578413 4.490365 23 O 4.579772 5.294994 3.938216 3.769229 5.496912 6 7 8 9 10 6 H 0.000000 7 H 2.888208 0.000000 8 H 2.251763 1.803865 0.000000 9 C 3.204116 3.689445 3.677715 0.000000 10 H 4.126836 4.760746 4.751141 1.100025 0.000000 11 C 3.677995 3.215439 3.203946 1.448112 2.185382 12 H 4.751475 4.135109 4.126690 2.185382 2.462406 13 H 4.197086 2.499802 2.511869 3.439085 4.312654 14 H 2.511737 4.194780 4.196816 2.134687 2.497233 15 C 3.806588 4.896467 3.383429 3.831467 4.366148 16 H 4.667683 5.299011 3.945697 4.040441 4.449698 17 C 3.383664 5.198175 3.805513 3.567494 3.967737 18 H 3.945329 5.857539 4.666549 3.511287 3.606464 19 C 2.660978 4.969551 3.491949 4.172204 4.768097 20 C 3.493705 4.423059 2.660776 4.549626 5.322667 21 O 2.795154 4.504154 2.793774 4.723529 5.515437 22 O 2.779349 5.495308 4.210057 4.719254 5.251122 23 O 4.212235 4.490562 2.780003 5.357789 6.205872 11 12 13 14 15 11 C 0.000000 12 H 1.100025 0.000000 13 H 2.134688 2.497233 0.000000 14 H 3.439085 4.312652 5.020618 0.000000 15 C 3.567483 3.967691 3.948033 4.728591 0.000000 16 H 3.511363 3.606437 3.822796 5.335448 1.090389 17 C 3.831556 4.366446 4.728514 3.947884 1.349004 18 H 4.040699 4.450359 5.335615 3.822053 2.216352 19 C 4.549533 5.322726 5.166979 3.910072 2.303868 20 C 4.171961 4.767648 3.909543 5.167699 1.496908 21 O 4.723270 5.515116 4.722087 4.723072 2.356425 22 O 5.357692 6.206012 6.106718 3.871406 3.505541 23 O 4.718918 5.250391 3.870787 6.107653 2.508715 16 17 18 19 20 16 H 0.000000 17 C 2.216352 0.000000 18 H 2.760012 1.090389 0.000000 19 C 3.379307 1.496908 2.268170 0.000000 20 C 2.268170 2.303868 3.379307 2.273584 0.000000 21 O 3.383418 2.356425 3.383417 1.409969 1.409971 22 O 4.565926 2.508715 2.929471 1.217049 3.403724 23 O 2.929472 3.505540 4.565926 3.403723 1.217049 21 22 23 21 O 0.000000 22 O 2.240081 0.000000 23 O 2.240081 4.444140 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1030286 0.6746398 0.5688703 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.2059023109 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929448153435E-01 A.U. after 11 cycles Convg = 0.7274D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.68D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.76D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219989 0.000002926 0.000083931 2 6 0.000491534 -0.000005992 0.000252535 3 6 0.000491955 0.000005690 0.000252781 4 6 0.000219881 -0.000003155 0.000083780 5 1 -0.000003167 -0.000000932 0.000012401 6 1 0.000022889 -0.000001380 -0.000014815 7 1 -0.000003243 0.000000935 0.000012376 8 1 0.000022911 0.000001354 -0.000014892 9 6 0.000716662 0.000003097 0.000393186 10 1 0.000074174 -0.000001139 0.000045470 11 6 0.000716963 -0.000003478 0.000393358 12 1 0.000074222 0.000001113 0.000045512 13 1 0.000041116 0.000000399 0.000021494 14 1 0.000041047 -0.000000422 0.000021452 15 6 -0.001177421 -0.000011997 -0.000631089 16 1 -0.000151964 0.000013744 -0.000059222 17 6 -0.001177389 0.000012712 -0.000631087 18 1 -0.000151969 -0.000013645 -0.000059219 19 6 -0.000325462 -0.000007313 -0.000174212 20 6 -0.000325519 0.000007528 -0.000174217 21 8 0.000259304 -0.000000079 0.000133011 22 8 -0.000038180 -0.000025512 0.000003749 23 8 -0.000038334 0.000025545 0.000003718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177421 RMS 0.000296485 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 11.41678 # 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 1.266408 0.761340 1.590540 2 6 0 1.967255 1.408364 0.456322 3 6 0 1.965723 -1.409393 0.457780 4 6 0 1.265374 -0.760434 1.591200 5 1 0 1.731232 1.130473 2.546193 6 1 0 0.199269 1.126979 1.593767 7 1 0 1.729347 -1.129358 2.547344 8 1 0 0.197738 -1.124633 1.594357 9 6 0 2.560974 0.722699 -0.533346 10 1 0 3.076577 1.229131 -1.362639 11 6 0 2.560233 -0.725398 -0.532569 12 1 0 3.075395 -1.233247 -1.361269 13 1 0 1.970228 -2.510794 0.477891 14 1 0 1.972901 2.509781 0.475258 15 6 0 -0.878999 -0.674535 -1.595868 16 1 0 -0.447958 -1.380336 -2.306506 17 6 0 -0.878488 0.674451 -1.596038 18 1 0 -0.446912 1.379746 -2.306854 19 6 0 -1.603391 1.137173 -0.370801 20 6 0 -1.604259 -1.136400 -0.370519 21 8 0 -2.031310 0.000640 0.345553 22 8 0 -1.878473 2.222604 0.106014 23 8 0 -1.880180 -2.221501 0.106561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481984 0.000000 3 C 2.546423 2.817757 0.000000 4 C 1.521775 2.546423 1.481984 0.000000 5 H 1.124986 2.121436 3.296569 2.169001 0.000000 6 H 1.128047 2.121022 3.293024 2.167698 1.803896 7 H 2.168992 3.296818 2.121455 1.124983 2.259832 8 H 2.167710 3.292778 2.121006 1.128050 2.888442 9 C 2.487626 1.342416 2.425380 2.896888 3.215324 10 H 3.495254 2.138069 3.392599 3.995496 4.135051 11 C 2.896889 2.425380 1.342416 2.487625 3.689210 12 H 3.995496 3.392597 2.138068 3.495253 4.760483 13 H 3.527069 3.919219 1.101595 2.190898 4.194498 14 H 2.190897 1.101594 3.919219 3.527070 2.499933 15 C 4.100940 4.080578 3.584679 3.842280 5.218048 16 H 4.765794 4.609048 3.669874 4.302545 5.882322 17 C 3.842188 3.584559 4.080454 4.100430 4.916978 18 H 4.302042 3.669355 4.609046 4.765199 5.325271 19 C 3.496264 3.675214 4.462076 3.959820 4.430419 20 C 3.960795 4.462645 3.674966 3.496353 4.977090 21 O 3.606050 4.240575 4.239936 3.605412 4.502895 22 O 3.772186 3.946560 5.300281 4.581274 4.491903 23 O 4.582636 5.301038 3.946371 3.772715 5.498166 6 7 8 9 10 6 H 0.000000 7 H 2.888167 0.000000 8 H 2.251613 1.803893 0.000000 9 C 3.204014 3.689495 3.677586 0.000000 10 H 4.126703 4.760826 4.750973 1.100021 0.000000 11 C 3.677874 3.215497 3.203839 1.448097 2.185363 12 H 4.751316 4.135202 4.126552 2.185363 2.462379 13 H 4.197008 2.499805 2.511904 3.439049 4.312609 14 H 2.511767 4.194782 4.196731 2.134660 2.497204 15 C 3.818624 4.916964 3.396982 3.861946 4.396012 16 H 4.681631 5.325740 3.962202 4.076827 4.485816 17 C 3.397234 5.217484 3.817537 3.600213 4.000585 18 H 3.961854 5.881747 4.680485 3.553086 3.650918 19 C 2.666311 4.975930 3.495952 4.188096 4.784799 20 C 3.497716 4.430226 2.666097 4.564200 5.337627 21 O 2.793234 4.501923 2.791846 4.731057 5.524275 22 O 2.780434 5.496554 4.210679 4.729396 5.262742 23 O 4.212862 4.492091 2.781079 5.366716 6.215693 11 12 13 14 15 11 C 0.000000 12 H 1.100021 0.000000 13 H 2.134661 2.497205 0.000000 14 H 3.439049 4.312607 5.020577 0.000000 15 C 3.600209 4.000553 3.973716 4.750027 0.000000 16 H 3.553169 3.650907 3.857257 5.360203 1.090394 17 C 3.862039 4.396319 4.749964 3.973552 1.348986 18 H 4.077088 4.486482 5.360381 3.856503 2.216365 19 C 4.564111 5.337693 5.176746 3.922975 2.303871 20 C 4.187860 4.784363 3.922464 5.177455 1.496931 21 O 4.730802 5.523961 4.726216 4.727188 2.356437 22 O 5.366621 6.215838 6.111944 3.879677 3.505534 23 O 4.729067 5.262024 3.879075 6.112871 2.508731 16 17 18 19 20 16 H 0.000000 17 C 2.216365 0.000000 18 H 2.760083 1.090393 0.000000 19 C 3.379325 1.496931 2.268168 0.000000 20 C 2.268167 2.303870 3.379324 2.273573 0.000000 21 O 3.383418 2.356437 3.383417 1.409959 1.409961 22 O 4.565940 2.508731 2.929455 1.217039 3.403701 23 O 2.929456 3.505534 4.565940 3.403700 1.217038 21 22 23 21 O 0.000000 22 O 2.240059 0.000000 23 O 2.240059 4.444105 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1019255 0.6705400 0.5662491 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8002140568 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931389913622E-01 A.U. after 11 cycles Convg = 0.8249D-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=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.75D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.69D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 12 RMS=1.13D-07 Max=9.94D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.02 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 0.000189988 0.000003201 0.000066638 2 6 0.000455361 -0.000006592 0.000232635 3 6 0.000455770 0.000006313 0.000232878 4 6 0.000189873 -0.000003418 0.000066481 5 1 -0.000005398 -0.000001024 0.000010297 6 1 0.000020801 -0.000001406 -0.000015714 7 1 -0.000005475 0.000001027 0.000010268 8 1 0.000020825 0.000001383 -0.000015791 9 6 0.000678277 0.000003641 0.000374232 10 1 0.000070553 -0.000001252 0.000044137 11 6 0.000678572 -0.000003998 0.000374402 12 1 0.000070602 0.000001230 0.000044181 13 1 0.000037911 0.000000436 0.000019756 14 1 0.000037841 -0.000000459 0.000019712 15 6 -0.001113197 -0.000012028 -0.000581979 16 1 -0.000144398 0.000013836 -0.000052951 17 6 -0.001113149 0.000012709 -0.000581970 18 1 -0.000144402 -0.000013742 -0.000052947 19 6 -0.000300018 -0.000007104 -0.000161712 20 6 -0.000300074 0.000007300 -0.000161728 21 8 0.000261572 -0.000000075 0.000119041 22 8 -0.000020838 -0.000026103 0.000005085 23 8 -0.000020997 0.000026125 0.000005049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113197 RMS 0.000278336 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 11.68231 # 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 1.269393 0.761337 1.591572 2 6 0 1.974721 1.408350 0.460150 3 6 0 1.973196 -1.409384 0.461612 4 6 0 1.268357 -0.760434 1.592229 5 1 0 1.730378 1.130476 2.549079 6 1 0 0.202217 1.126904 1.590519 7 1 0 1.728478 -1.129362 2.550231 8 1 0 0.200685 -1.124563 1.591093 9 6 0 2.572269 0.722689 -0.527194 10 1 0 3.090999 1.229115 -1.354533 11 6 0 2.571533 -0.725395 -0.526414 12 1 0 3.089828 -1.233238 -1.353156 13 1 0 1.977631 -2.510777 0.481730 14 1 0 1.980289 2.509759 0.479088 15 6 0 -0.897106 -0.674522 -1.605988 16 1 0 -0.473894 -1.380361 -2.321285 17 6 0 -0.896595 0.674449 -1.606157 18 1 0 -0.472848 1.379787 -2.321632 19 6 0 -1.608428 1.137170 -0.373255 20 6 0 -1.609297 -1.136393 -0.372974 21 8 0 -2.028411 0.000639 0.347766 22 8 0 -1.878748 2.222588 0.106280 23 8 0 -1.880457 -2.221484 0.106826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481968 0.000000 3 C 2.546405 2.817735 0.000000 4 C 1.521771 2.546405 1.481968 0.000000 5 H 1.124985 2.121449 3.296570 2.169001 0.000000 6 H 1.128054 2.121018 3.292956 2.167649 1.803920 7 H 2.168992 3.296825 2.121469 1.124983 2.259839 8 H 2.167661 3.292702 2.121001 1.128058 2.888407 9 C 2.487599 1.342402 2.425358 2.896860 3.215359 10 H 3.495225 2.138054 3.392571 3.995464 4.135119 11 C 2.896861 2.425358 1.342402 2.487598 3.689235 12 H 3.995464 3.392570 2.138054 3.495224 4.760535 13 H 3.527050 3.919188 1.101586 2.190885 4.194495 14 H 2.190884 1.101585 3.919188 3.527051 2.499948 15 C 4.120655 4.105445 3.612979 3.863315 5.237010 16 H 4.789193 4.637781 3.705888 4.328434 5.906231 17 C 3.863227 3.612851 4.105329 4.120143 4.937098 18 H 4.327938 3.705364 4.637785 4.788596 5.351653 19 C 3.504804 3.688775 4.473250 3.967357 4.437084 20 C 3.968334 4.473813 3.688537 3.504891 4.983023 21 O 3.605721 4.244920 4.244288 3.605080 4.500090 22 O 3.775200 3.954419 5.306124 4.583747 4.492857 23 O 4.585111 5.306876 3.954240 3.775728 5.498942 6 7 8 9 10 6 H 0.000000 7 H 2.888124 0.000000 8 H 2.251468 1.803918 0.000000 9 C 3.203942 3.689529 3.677485 0.000000 10 H 4.126602 4.760888 4.750834 1.100017 0.000000 11 C 3.677781 3.215536 3.203762 1.448084 2.185345 12 H 4.751189 4.135274 4.126446 2.185345 2.462353 13 H 4.196932 2.499816 2.511934 3.439015 4.312568 14 H 2.511793 4.194787 4.196646 2.134634 2.497177 15 C 3.830313 4.937076 3.410133 3.892629 4.426290 16 H 4.695287 5.352113 3.978341 4.113477 4.522437 17 C 3.410402 5.236439 3.829213 3.633112 4.033840 18 H 3.978013 5.905651 4.694128 3.595069 3.695806 19 C 2.671132 4.981855 3.499570 4.204012 4.801663 20 C 3.501343 4.436881 2.670905 4.578806 5.352743 21 O 2.790808 4.499107 2.789411 4.738478 5.533112 22 O 2.780989 5.497321 4.210954 4.739466 5.274405 23 O 4.213144 4.493036 2.781625 5.375584 6.225558 11 12 13 14 15 11 C 0.000000 12 H 1.100017 0.000000 13 H 2.134635 2.497177 0.000000 14 H 3.439015 4.312566 5.020537 0.000000 15 C 3.633115 4.033823 3.999314 4.771435 0.000000 16 H 3.595160 3.695813 3.891621 5.384992 1.090398 17 C 3.892726 4.426606 4.771384 3.999134 1.348971 18 H 4.113740 4.523108 5.385181 3.890855 2.216377 19 C 4.578720 5.352817 5.186361 3.935655 2.303874 20 C 4.203784 4.801240 3.935162 5.187057 1.496951 21 O 4.738228 5.532807 4.730067 4.731026 2.356448 22 O 5.375491 6.225707 6.116974 3.887624 3.505528 23 O 4.739145 5.273699 3.887041 6.117892 2.508745 16 17 18 19 20 16 H 0.000000 17 C 2.216377 0.000000 18 H 2.760148 1.090398 0.000000 19 C 3.379342 1.496952 2.268166 0.000000 20 C 2.268166 2.303874 3.379341 2.273563 0.000000 21 O 3.383418 2.356447 3.383417 1.409950 1.409952 22 O 4.565953 2.508745 2.929441 1.217029 3.403681 23 O 2.929442 3.505528 4.565953 3.403680 1.217029 21 22 23 21 O 0.000000 22 O 2.240039 0.000000 23 O 2.240039 4.444073 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1008981 0.6665327 0.5636630 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.4053411336 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933211702118E-01 A.U. after 11 cycles Convg = 0.8432D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.15D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.62D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162553 0.000003486 0.000050892 2 6 0.000421010 -0.000007219 0.000213867 3 6 0.000421401 0.000006957 0.000214105 4 6 0.000162435 -0.000003694 0.000050732 5 1 -0.000007383 -0.000001119 0.000008283 6 1 0.000018953 -0.000001440 -0.000016438 7 1 -0.000007462 0.000001122 0.000008251 8 1 0.000018981 0.000001419 -0.000016516 9 6 0.000640208 0.000004182 0.000355582 10 1 0.000066875 -0.000001370 0.000042795 11 6 0.000640505 -0.000004514 0.000355756 12 1 0.000066920 0.000001352 0.000042839 13 1 0.000034894 0.000000478 0.000018129 14 1 0.000034826 -0.000000498 0.000018086 15 6 -0.001050438 -0.000012072 -0.000534922 16 1 -0.000137028 0.000013940 -0.000046935 17 6 -0.001050398 0.000012722 -0.000534916 18 1 -0.000137032 -0.000013848 -0.000046932 19 6 -0.000275767 -0.000006876 -0.000149882 20 6 -0.000275827 0.000007060 -0.000149900 21 8 0.000262124 -0.000000080 0.000105224 22 8 -0.000005094 -0.000026717 0.000005970 23 8 -0.000005259 0.000026730 0.000005930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050438 RMS 0.000260853 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 11.94784 # 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 1.272098 0.761333 1.592405 2 6 0 1.982078 1.408338 0.463911 3 6 0 1.980560 -1.409376 0.465376 4 6 0 1.271060 -0.760433 1.593059 5 1 0 1.729090 1.130477 2.551823 6 1 0 0.204903 1.126832 1.586916 7 1 0 1.727175 -1.129363 2.552974 8 1 0 0.203370 -1.124495 1.587474 9 6 0 2.583648 0.722680 -0.520974 10 1 0 3.105646 1.229100 -1.346253 11 6 0 2.582917 -0.725391 -0.520190 12 1 0 3.104486 -1.233230 -1.344868 13 1 0 1.984899 -2.510761 0.485489 14 1 0 1.987543 2.509738 0.482838 15 6 0 -0.915309 -0.674510 -1.615977 16 1 0 -0.500008 -1.380383 -2.335871 17 6 0 -0.914796 0.674448 -1.616147 18 1 0 -0.498961 1.379825 -2.336217 19 6 0 -1.613374 1.137168 -0.375663 20 6 0 -1.614244 -1.136388 -0.375382 21 8 0 -2.025321 0.000638 0.349967 22 8 0 -1.878838 2.222574 0.106581 23 8 0 -1.880549 -2.221470 0.107127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481954 0.000000 3 C 2.546388 2.817714 0.000000 4 C 1.521767 2.546388 1.481954 0.000000 5 H 1.124985 2.121459 3.296566 2.169000 0.000000 6 H 1.128062 2.121023 3.292896 2.167602 1.803941 7 H 2.168991 3.296830 2.121479 1.124983 2.259841 8 H 2.167614 3.292634 2.121005 1.128066 2.888371 9 C 2.487575 1.342389 2.425338 2.896834 3.215377 10 H 3.495199 2.138042 3.392546 3.995435 4.135170 11 C 2.896835 2.425337 1.342389 2.487573 3.689245 12 H 3.995436 3.392545 2.138041 3.495198 4.760570 13 H 3.527031 3.919159 1.101577 2.190873 4.194495 14 H 2.190872 1.101577 3.919159 3.527033 2.499971 15 C 4.140062 4.130259 3.641170 3.884006 5.255604 16 H 4.812345 4.666529 3.741797 4.354022 5.929827 17 C 3.883923 3.641033 4.130151 4.139548 4.956820 18 H 4.353534 3.741268 4.666540 4.811745 5.377669 19 C 3.512903 3.702120 4.484261 3.974508 4.443229 20 C 3.975487 4.484816 3.701893 3.512987 4.988495 21 O 3.604896 4.248982 4.248357 3.604252 4.496699 22 O 3.777736 3.961987 5.311756 4.585826 4.493220 23 O 4.587194 5.312503 3.961818 3.778262 5.499234 6 7 8 9 10 6 H 0.000000 7 H 2.888078 0.000000 8 H 2.251329 1.803938 0.000000 9 C 3.203898 3.689548 3.677408 0.000000 10 H 4.126530 4.760935 4.750723 1.100013 0.000000 11 C 3.677714 3.215560 3.203713 1.448072 2.185329 12 H 4.751088 4.135329 4.126370 2.185328 2.462331 13 H 4.196858 2.499835 2.511961 3.438983 4.312529 14 H 2.511816 4.194796 4.196563 2.134609 2.497151 15 C 3.841645 4.956790 3.422869 3.923502 4.456967 16 H 4.708640 5.378118 3.994102 4.150381 4.559549 17 C 3.423155 5.255027 3.840531 3.666175 4.067486 18 H 3.993796 5.929241 4.707467 3.637228 3.741115 19 C 2.675436 4.987318 3.502797 4.219941 4.818677 20 C 3.504579 4.443016 2.675195 4.593433 5.368005 21 O 2.787877 4.495705 2.786470 4.745785 5.541940 22 O 2.781010 5.497604 4.210880 4.749451 5.286095 23 O 4.213077 4.493388 2.781637 5.384383 6.235454 11 12 13 14 15 11 C 0.000000 12 H 1.100013 0.000000 13 H 2.134610 2.497151 0.000000 14 H 3.438983 4.312527 5.020501 0.000000 15 C 3.666187 4.067483 4.024821 4.792808 0.000000 16 H 3.637326 3.741139 3.925887 5.409813 1.090402 17 C 3.923605 4.457293 4.792772 4.024625 1.348958 18 H 4.150646 4.560226 5.410013 3.925109 2.216389 19 C 4.593351 5.368086 5.195819 3.948110 2.303877 20 C 4.219721 4.818267 3.947636 5.196503 1.496970 21 O 4.745540 5.541644 4.733641 4.734587 2.356457 22 O 5.384292 6.235608 6.121805 3.895245 3.505523 23 O 4.749138 5.285403 3.894681 6.122714 2.508757 16 17 18 19 20 16 H 0.000000 17 C 2.216389 0.000000 18 H 2.760208 1.090402 0.000000 19 C 3.379358 1.496970 2.268165 0.000000 20 C 2.268164 2.303877 3.379357 2.273555 0.000000 21 O 3.383419 2.356456 3.383418 1.409943 1.409944 22 O 4.565966 2.508757 2.929429 1.217020 3.403663 23 O 2.929429 3.505522 4.565965 3.403662 1.217019 21 22 23 21 O 0.000000 22 O 2.240021 0.000000 23 O 2.240021 4.444044 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0999475 0.6626183 0.5611129 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0214061327 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934918171018E-01 A.U. after 11 cycles Convg = 0.7503D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.55D-07 Max=9.34D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137553 0.000003784 0.000036607 2 6 0.000388490 -0.000007873 0.000196198 3 6 0.000388876 0.000007626 0.000196438 4 6 0.000137436 -0.000003984 0.000036445 5 1 -0.000009140 -0.000001215 0.000006357 6 1 0.000017335 -0.000001482 -0.000017003 7 1 -0.000009220 0.000001218 0.000006321 8 1 0.000017366 0.000001464 -0.000017079 9 6 0.000602823 0.000004728 0.000337414 10 1 0.000063182 -0.000001496 0.000041468 11 6 0.000603110 -0.000005037 0.000337584 12 1 0.000063225 0.000001481 0.000041513 13 1 0.000032063 0.000000523 0.000016612 14 1 0.000031996 -0.000000542 0.000016569 15 6 -0.000989563 -0.000012140 -0.000490110 16 1 -0.000129892 0.000014059 -0.000041188 17 6 -0.000989516 0.000012759 -0.000490100 18 1 -0.000129894 -0.000013970 -0.000041185 19 6 -0.000252760 -0.000006631 -0.000138742 20 6 -0.000252823 0.000006805 -0.000138760 21 8 0.000261270 -0.000000080 0.000091749 22 8 0.000009126 -0.000027360 0.000006467 23 8 0.000008959 0.000027362 0.000006424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989563 RMS 0.000244113 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 12.21338 # 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 1.274521 0.761330 1.593036 2 6 0 1.989324 1.408325 0.467604 3 6 0 1.987814 -1.409368 0.469074 4 6 0 1.273481 -0.760433 1.593687 5 1 0 1.727363 1.130476 2.554419 6 1 0 0.207328 1.126763 1.582954 7 1 0 1.725432 -1.129364 2.555569 8 1 0 0.205794 -1.124430 1.583494 9 6 0 2.595101 0.722671 -0.514685 10 1 0 3.120509 1.229086 -1.337795 11 6 0 2.594377 -0.725389 -0.513897 12 1 0 3.119361 -1.233224 -1.336403 13 1 0 1.992034 -2.510746 0.489169 14 1 0 1.994661 2.509719 0.486509 15 6 0 -0.933601 -0.674499 -1.625832 16 1 0 -0.526300 -1.380403 -2.350258 17 6 0 -0.933089 0.674447 -1.626001 18 1 0 -0.525251 1.379860 -2.350604 19 6 0 -1.618225 1.137166 -0.378023 20 6 0 -1.619096 -1.136383 -0.377742 21 8 0 -2.022038 0.000637 0.352152 22 8 0 -1.878738 2.222561 0.106917 23 8 0 -1.880453 -2.221456 0.107462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481940 0.000000 3 C 2.546372 2.817695 0.000000 4 C 1.521763 2.546372 1.481940 0.000000 5 H 1.124985 2.121466 3.296560 2.168998 0.000000 6 H 1.128071 2.121036 3.292844 2.167557 1.803958 7 H 2.168989 3.296832 2.121488 1.124983 2.259841 8 H 2.167570 3.292574 2.121018 1.128075 2.888334 9 C 2.487552 1.342378 2.425319 2.896811 3.215380 10 H 3.495174 2.138030 3.392523 3.995409 4.135204 11 C 2.896812 2.425318 1.342378 2.487551 3.689243 12 H 3.995409 3.392522 2.138030 3.495173 4.760591 13 H 3.527014 3.919131 1.101569 2.190862 4.194497 14 H 2.190860 1.101568 3.919132 3.527015 2.500001 15 C 4.159149 4.155012 3.669241 3.904344 5.273819 16 H 4.835240 4.695287 3.777597 4.379301 5.953097 17 C 3.904266 3.669095 4.154913 4.158633 4.976131 18 H 4.378819 3.777062 4.695303 4.834638 5.403306 19 C 3.520555 3.715242 4.495100 3.981267 4.448845 20 C 3.982248 4.495648 3.715026 3.520635 4.993497 21 O 3.603575 4.252757 4.252141 3.602927 4.492720 22 O 3.779787 3.969255 5.317170 4.587507 4.492981 23 O 4.588878 5.317912 3.969098 3.780311 5.499035 6 7 8 9 10 6 H 0.000000 7 H 2.888032 0.000000 8 H 2.251194 1.803955 0.000000 9 C 3.203879 3.689555 3.677354 0.000000 10 H 4.126484 4.760967 4.750635 1.100009 0.000000 11 C 3.677670 3.215569 3.203687 1.448061 2.185313 12 H 4.751013 4.135368 4.126319 2.185313 2.462310 13 H 4.196786 2.499860 2.511985 3.438953 4.312493 14 H 2.511836 4.194808 4.196482 2.134586 2.497126 15 C 3.852606 4.976091 3.435177 3.954551 4.488030 16 H 4.721679 5.403744 4.009475 4.187529 4.597143 17 C 3.435482 5.273234 3.851477 3.699388 4.101505 18 H 4.009191 5.952505 4.720490 3.679551 3.786830 19 C 2.679213 4.992310 3.505626 4.235871 4.835826 20 C 3.507419 4.448622 2.678958 4.608069 5.383401 21 O 2.784440 4.491713 2.783023 4.752969 5.550748 22 O 2.780491 5.497394 4.210452 4.759338 5.297798 23 O 4.212657 4.493139 2.781108 5.393101 6.245368 11 12 13 14 15 11 C 0.000000 12 H 1.100009 0.000000 13 H 2.134586 2.497127 0.000000 14 H 3.438952 4.312491 5.020466 0.000000 15 C 3.699408 4.101518 4.050232 4.814141 0.000000 16 H 3.679658 3.786873 3.960053 5.434661 1.090407 17 C 3.954659 4.488366 4.814119 4.050018 1.348946 18 H 4.187797 4.597827 5.434873 3.959261 2.216401 19 C 4.607991 5.383490 5.205118 3.960336 2.303881 20 C 4.235659 4.835430 3.959882 5.205788 1.496986 21 O 4.752730 5.550461 4.736939 4.737871 2.356464 22 O 5.393012 6.245528 6.126433 3.902535 3.505518 23 O 4.759034 5.297121 3.901992 6.127332 2.508767 16 17 18 19 20 16 H 0.000000 17 C 2.216401 0.000000 18 H 2.760263 1.090407 0.000000 19 C 3.379373 1.496987 2.268164 0.000000 20 C 2.268164 2.303880 3.379373 2.273549 0.000000 21 O 3.383419 2.356464 3.383418 1.409936 1.409937 22 O 4.565977 2.508768 2.929417 1.217011 3.403647 23 O 2.929417 3.505517 4.565976 3.403646 1.217010 21 22 23 21 O 0.000000 22 O 2.240004 0.000000 23 O 2.240004 4.444017 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0990751 0.6587972 0.5586000 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6485623500 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936514443705E-01 A.U. after 11 cycles Convg = 0.8954D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.48D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.69D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.77D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114875 0.000004094 0.000023701 2 6 0.000357835 -0.000008552 0.000179633 3 6 0.000358220 0.000008322 0.000179877 4 6 0.000114759 -0.000004288 0.000023542 5 1 -0.000010684 -0.000001313 0.000004515 6 1 0.000015933 -0.000001534 -0.000017420 7 1 -0.000010763 0.000001317 0.000004475 8 1 0.000015968 0.000001517 -0.000017495 9 6 0.000566397 0.000005272 0.000319853 10 1 0.000059514 -0.000001628 0.000040178 11 6 0.000566673 -0.000005558 0.000320018 12 1 0.000059558 0.000001617 0.000040225 13 1 0.000029416 0.000000571 0.000015201 14 1 0.000029350 -0.000000589 0.000015158 15 6 -0.000930901 -0.000012223 -0.000447678 16 1 -0.000123019 0.000014193 -0.000035720 17 6 -0.000930853 0.000012814 -0.000447669 18 1 -0.000123022 -0.000014106 -0.000035716 19 6 -0.000231053 -0.000006368 -0.000128303 20 6 -0.000231115 0.000006530 -0.000128322 21 8 0.000259284 -0.000000081 0.000078735 22 8 0.000021901 -0.000028029 0.000006628 23 8 0.000021728 0.000028024 0.000006584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930901 RMS 0.000228179 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 12.47891 # 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 1.276660 0.761326 1.593463 2 6 0 1.996456 1.408314 0.471229 3 6 0 1.994953 -1.409361 0.472703 4 6 0 1.275617 -0.760433 1.594111 5 1 0 1.725195 1.130475 2.556862 6 1 0 0.209491 1.126696 1.578629 7 1 0 1.723248 -1.129362 2.558012 8 1 0 0.207956 -1.124368 1.579151 9 6 0 2.606622 0.722663 -0.508327 10 1 0 3.135577 1.229073 -1.329160 11 6 0 2.605903 -0.725387 -0.507536 12 1 0 3.134442 -1.233218 -1.327759 13 1 0 1.999033 -2.510731 0.492771 14 1 0 2.001644 2.509700 0.490102 15 6 0 -0.951980 -0.674488 -1.635547 16 1 0 -0.552768 -1.380421 -2.364441 17 6 0 -0.951466 0.674448 -1.635715 18 1 0 -0.551717 1.379894 -2.364786 19 6 0 -1.622977 1.137165 -0.380334 20 6 0 -1.623849 -1.136379 -0.380054 21 8 0 -2.018563 0.000636 0.354318 22 8 0 -1.878445 2.222549 0.107287 23 8 0 -1.880162 -2.221444 0.107831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481927 0.000000 3 C 2.546357 2.817676 0.000000 4 C 1.521760 2.546357 1.481927 0.000000 5 H 1.124986 2.121472 3.296552 2.168996 0.000000 6 H 1.128080 2.121058 3.292800 2.167515 1.803972 7 H 2.168986 3.296833 2.121494 1.124983 2.259838 8 H 2.167528 3.292521 2.121039 1.128084 2.888295 9 C 2.487531 1.342367 2.425301 2.896789 3.215370 10 H 3.495152 2.138020 3.392502 3.995384 4.135223 11 C 2.896791 2.425301 1.342367 2.487530 3.689228 12 H 3.995385 3.392501 2.138019 3.495151 4.760599 13 H 3.526997 3.919105 1.101561 2.190850 4.194501 14 H 2.190849 1.101560 3.919106 3.526999 2.500038 15 C 4.177906 4.179694 3.697185 3.924317 5.291640 16 H 4.857869 4.724045 3.813280 4.404260 5.976030 17 C 3.924243 3.697028 4.179603 4.177387 4.995016 18 H 4.403786 3.812739 4.724069 4.857265 5.428551 19 C 3.527750 3.728133 4.505762 3.987626 4.453922 20 C 3.988610 4.506301 3.727928 3.527828 4.998020 21 O 3.601753 4.256243 4.255635 3.601103 4.488147 22 O 3.781346 3.976215 5.322360 4.588783 4.492134 23 O 4.590157 5.323097 3.976069 3.781868 5.498337 6 7 8 9 10 6 H 0.000000 7 H 2.887983 0.000000 8 H 2.251064 1.803969 0.000000 9 C 3.203882 3.689550 3.677320 0.000000 10 H 4.126463 4.760987 4.750571 1.100006 0.000000 11 C 3.677646 3.215565 3.203685 1.448050 2.185300 12 H 4.750960 4.135393 4.126293 2.185300 2.462291 13 H 4.196716 2.499892 2.512008 3.438924 4.312459 14 H 2.511853 4.194822 4.196403 2.134563 2.497103 15 C 3.863186 4.994966 3.447045 3.985763 4.519462 16 H 4.734392 5.428979 4.024447 4.224910 4.635208 17 C 3.447370 5.291047 3.862041 3.732736 4.135881 18 H 4.024186 5.975431 4.733188 3.722029 3.832937 19 C 2.682459 4.996823 3.508052 4.251788 4.853097 20 C 3.509855 4.453688 2.682189 4.622702 5.398917 21 O 2.780499 4.487128 2.779072 4.760023 5.559525 22 O 2.779428 5.496685 4.209668 4.769115 5.309500 23 O 4.211880 4.492281 2.780035 5.401726 6.255290 11 12 13 14 15 11 C 0.000000 12 H 1.100006 0.000000 13 H 2.134563 2.497103 0.000000 14 H 3.438924 4.312457 5.020433 0.000000 15 C 3.732764 4.135911 4.075538 4.835424 0.000000 16 H 3.722145 3.833001 3.994114 5.459531 1.090412 17 C 3.985875 4.519809 4.835418 4.075305 1.348936 18 H 4.225181 4.635898 5.459756 3.993307 2.216413 19 C 4.622629 5.399015 5.214252 3.972328 2.303884 20 C 4.251584 4.852717 3.971895 5.214908 1.497001 21 O 4.759789 5.559248 4.739960 4.740876 2.356470 22 O 5.401639 6.255455 6.130854 3.909487 3.505514 23 O 4.768819 5.308838 3.908967 6.131743 2.508777 16 17 18 19 20 16 H 0.000000 17 C 2.216413 0.000000 18 H 2.760315 1.090412 0.000000 19 C 3.379388 1.497002 2.268163 0.000000 20 C 2.268163 2.303884 3.379388 2.273545 0.000000 21 O 3.383419 2.356470 3.383418 1.409929 1.409931 22 O 4.565988 2.508777 2.929406 1.217003 3.403633 23 O 2.929406 3.505513 4.565987 3.403631 1.217002 21 22 23 21 O 0.000000 22 O 2.239989 0.000000 23 O 2.239989 4.443993 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0982822 0.6550704 0.5561253 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2869780999 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938006014140E-01 A.U. after 11 cycles Convg = 0.8582D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.41D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094428 0.000004412 0.000012120 2 6 0.000329075 -0.000009262 0.000164159 3 6 0.000329450 0.000009045 0.000164404 4 6 0.000094320 -0.000004604 0.000011964 5 1 -0.000012025 -0.000001414 0.000002758 6 1 0.000014740 -0.000001591 -0.000017699 7 1 -0.000012103 0.000001419 0.000002715 8 1 0.000014781 0.000001574 -0.000017772 9 6 0.000531164 0.000005832 0.000303012 10 1 0.000055894 -0.000001767 0.000038935 11 6 0.000531442 -0.000006096 0.000303180 12 1 0.000055935 0.000001760 0.000038983 13 1 0.000026936 0.000000622 0.000013888 14 1 0.000026872 -0.000000639 0.000013845 15 6 -0.000874734 -0.000012330 -0.000407720 16 1 -0.000116437 0.000014341 -0.000030540 17 6 -0.000874681 0.000012892 -0.000407705 18 1 -0.000116439 -0.000014258 -0.000030537 19 6 -0.000210670 -0.000006092 -0.000118576 20 6 -0.000210739 0.000006246 -0.000118598 21 8 0.000256380 -0.000000080 0.000066276 22 8 0.000033292 -0.000028718 0.000006478 23 8 0.000033120 0.000028707 0.000006431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874734 RMS 0.000213102 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 12.74444 # 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 1.278513 0.761323 1.593682 2 6 0 2.003468 1.408303 0.474786 3 6 0 2.001974 -1.409355 0.476265 4 6 0 1.277469 -0.760433 1.594327 5 1 0 1.722583 1.130471 2.559149 6 1 0 0.211392 1.126631 1.573939 7 1 0 1.720618 -1.129360 2.560298 8 1 0 0.209856 -1.124308 1.574441 9 6 0 2.618200 0.722655 -0.501900 10 1 0 3.150839 1.229061 -1.320346 11 6 0 2.617487 -0.725385 -0.501105 12 1 0 3.149717 -1.233213 -1.318936 13 1 0 2.005894 -2.510718 0.496295 14 1 0 2.008488 2.509683 0.493615 15 6 0 -0.970440 -0.674478 -1.645115 16 1 0 -0.579412 -1.380437 -2.378414 17 6 0 -0.969925 0.674450 -1.645283 18 1 0 -0.578359 1.379927 -2.378759 19 6 0 -1.627625 1.137165 -0.382596 20 6 0 -1.628499 -1.136376 -0.382316 21 8 0 -2.014895 0.000636 0.356462 22 8 0 -1.877952 2.222538 0.107689 23 8 0 -1.879672 -2.221433 0.108232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481914 0.000000 3 C 2.546342 2.817658 0.000000 4 C 1.521756 2.546342 1.481914 0.000000 5 H 1.124987 2.121475 3.296541 2.168992 0.000000 6 H 1.128090 2.121087 3.292764 2.167474 1.803982 7 H 2.168982 3.296831 2.121497 1.124984 2.259832 8 H 2.167487 3.292476 2.121068 1.128094 2.888256 9 C 2.487513 1.342357 2.425285 2.896770 3.215348 10 H 3.495131 2.138010 3.392483 3.995362 4.135229 11 C 2.896772 2.425285 1.342357 2.487511 3.689202 12 H 3.995363 3.392481 2.138010 3.495130 4.760594 13 H 3.526981 3.919081 1.101553 2.190840 4.194508 14 H 2.190838 1.101553 3.919081 3.526983 2.500079 15 C 4.196323 4.204293 3.724989 3.943915 5.309054 16 H 4.880222 4.752797 3.848841 4.428891 5.998614 17 C 3.943846 3.724822 4.204212 4.195801 5.013463 18 H 4.428424 3.848292 4.752828 4.879615 5.453393 19 C 3.534484 3.740783 4.516237 3.993579 4.458453 20 C 3.994566 4.516768 3.740590 3.534558 5.002057 21 O 3.599430 4.259433 4.258834 3.598777 4.482979 22 O 3.782406 3.982858 5.327318 4.589650 4.490670 23 O 4.591027 5.328050 3.982725 3.782927 5.497136 6 7 8 9 10 6 H 0.000000 7 H 2.887934 0.000000 8 H 2.250939 1.803979 0.000000 9 C 3.203908 3.689535 3.677306 0.000000 10 H 4.126466 4.760995 4.750528 1.100002 0.000000 11 C 3.677643 3.215549 3.203704 1.448041 2.185287 12 H 4.750930 4.135404 4.126291 2.185287 2.462274 13 H 4.196649 2.499929 2.512029 3.438897 4.312427 14 H 2.511869 4.194839 4.196325 2.134541 2.497081 15 C 3.873374 5.013403 3.458466 4.017121 4.551250 16 H 4.746773 5.453811 4.039011 4.262514 4.673731 17 C 3.458811 5.308453 3.872214 3.766204 4.170597 18 H 4.038773 5.998008 4.745552 3.764651 3.879422 19 C 2.685168 5.000850 3.510070 4.267679 4.870476 20 C 3.511885 4.458208 2.684883 4.637322 5.414542 21 O 2.776053 4.481946 2.774615 4.766935 5.568260 22 O 2.777816 5.495472 4.208525 4.778768 5.321185 23 O 4.210745 4.490807 2.778414 5.410247 6.265204 11 12 13 14 15 11 C 0.000000 12 H 1.100002 0.000000 13 H 2.134541 2.497081 0.000000 14 H 3.438897 4.312425 5.020402 0.000000 15 C 3.766241 4.170644 4.100730 4.856651 0.000000 16 H 3.764776 3.879506 4.028063 5.484415 1.090417 17 C 4.017239 4.551608 4.856661 4.100477 1.348927 18 H 4.262787 4.674428 5.484653 4.027239 2.216425 19 C 4.637253 5.414649 5.223215 3.984077 2.303887 20 C 4.267485 4.870112 3.983666 5.223856 1.497015 21 O 4.766706 5.567994 4.742700 4.743600 2.356475 22 O 5.410161 6.265375 6.135062 3.916095 3.505509 23 O 4.778482 5.320540 3.915598 6.135940 2.508784 16 17 18 19 20 16 H 0.000000 17 C 2.216425 0.000000 18 H 2.760364 1.090417 0.000000 19 C 3.379403 1.497015 2.268162 0.000000 20 C 2.268162 2.303887 3.379402 2.273542 0.000000 21 O 3.383418 2.356474 3.383418 1.409924 1.409925 22 O 4.565998 2.508785 2.929395 1.216994 3.403620 23 O 2.929396 3.505509 4.565997 3.403619 1.216994 21 22 23 21 O 0.000000 22 O 2.239976 0.000000 23 O 2.239976 4.443971 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0975699 0.6514383 0.5536901 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9368142113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939398633055E-01 A.U. after 11 cycles Convg = 0.8776D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.34D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076142 0.000004740 0.000001819 2 6 0.000302211 -0.000010001 0.000149769 3 6 0.000302579 0.000009796 0.000150014 4 6 0.000076044 -0.000004930 0.000001669 5 1 -0.000013174 -0.000001517 0.000001088 6 1 0.000013745 -0.000001653 -0.000017850 7 1 -0.000013249 0.000001523 0.000001041 8 1 0.000013790 0.000001637 -0.000017918 9 6 0.000497280 0.000006405 0.000286955 10 1 0.000052350 -0.000001911 0.000037753 11 6 0.000497558 -0.000006649 0.000287124 12 1 0.000052390 0.000001908 0.000037801 13 1 0.000024639 0.000000677 0.000012676 14 1 0.000024575 -0.000000692 0.000012633 15 6 -0.000821262 -0.000012452 -0.000370276 16 1 -0.000110163 0.000014503 -0.000025648 17 6 -0.000821212 0.000012989 -0.000370264 18 1 -0.000110164 -0.000014422 -0.000025646 19 6 -0.000191650 -0.000005815 -0.000109572 20 6 -0.000191718 0.000005960 -0.000109595 21 8 0.000252739 -0.000000078 0.000054397 22 8 0.000043363 -0.000029423 0.000006039 23 8 0.000043188 0.000029407 0.000005990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821262 RMS 0.000198909 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 13.00998 # 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 1.280081 0.761320 1.593694 2 6 0 2.010356 1.408292 0.478275 3 6 0 2.008872 -1.409349 0.479759 4 6 0 1.279034 -0.760433 1.594335 5 1 0 1.719528 1.130467 2.561275 6 1 0 0.213034 1.126567 1.568884 7 1 0 1.717546 -1.129356 2.562423 8 1 0 0.211498 -1.124250 1.569367 9 6 0 2.629826 0.722648 -0.495404 10 1 0 3.166281 1.229050 -1.311351 11 6 0 2.629119 -0.725384 -0.494605 12 1 0 3.165174 -1.233208 -1.309932 13 1 0 2.012615 -2.510706 0.499741 14 1 0 2.015190 2.509666 0.497050 15 6 0 -0.988977 -0.674468 -1.654533 16 1 0 -0.606229 -1.380452 -2.392171 17 6 0 -0.988461 0.674452 -1.654701 18 1 0 -0.605174 1.379959 -2.392516 19 6 0 -1.632167 1.137166 -0.384808 20 6 0 -1.633043 -1.136373 -0.384528 21 8 0 -2.011033 0.000635 0.358582 22 8 0 -1.877256 2.222528 0.108120 23 8 0 -1.878980 -2.221423 0.108663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481902 0.000000 3 C 2.546328 2.817641 0.000000 4 C 1.521753 2.546328 1.481902 0.000000 5 H 1.124988 2.121475 3.296527 2.168988 0.000000 6 H 1.128101 2.121124 3.292734 2.167435 1.803990 7 H 2.168978 3.296827 2.121499 1.124985 2.259824 8 H 2.167449 3.292437 2.121104 1.128105 2.888215 9 C 2.487496 1.342349 2.425270 2.896752 3.215314 10 H 3.495112 2.138002 3.392465 3.995341 4.135221 11 C 2.896754 2.425270 1.342349 2.487494 3.689165 12 H 3.995342 3.392463 2.138002 3.495111 4.760577 13 H 3.526966 3.919057 1.101545 2.190829 4.194516 14 H 2.190828 1.101545 3.919058 3.526968 2.500126 15 C 4.214390 4.228801 3.752645 3.963131 5.326051 16 H 4.902292 4.781534 3.884272 4.453187 6.020838 17 C 3.963067 3.752467 4.228729 4.213865 5.031462 18 H 4.452726 3.883715 4.781572 4.901683 5.477822 19 C 3.540751 3.753185 4.526519 3.999122 4.462433 20 C 4.000112 4.527042 3.753006 3.540823 5.005602 21 O 3.596606 4.262323 4.261733 3.595949 4.477216 22 O 3.782966 3.989176 5.332038 4.590104 4.488588 23 O 4.591485 5.332764 3.989056 3.783486 5.495428 6 7 8 9 10 6 H 0.000000 7 H 2.887882 0.000000 8 H 2.250818 1.803987 0.000000 9 C 3.203953 3.689509 3.677312 0.000000 10 H 4.126491 4.760991 4.750506 1.099999 0.000000 11 C 3.677659 3.215522 3.203743 1.448032 2.185275 12 H 4.750921 4.135402 4.126310 2.185275 2.462258 13 H 4.196584 2.499970 2.512048 3.438872 4.312398 14 H 2.511883 4.194858 4.196250 2.134520 2.497060 15 C 3.883165 5.031392 3.469434 4.048610 4.583375 16 H 4.758812 5.478228 4.053159 4.300326 4.712696 17 C 3.469798 5.325442 3.881989 3.799775 4.205634 18 H 4.052945 6.020225 4.757576 3.807403 3.926266 19 C 2.687339 5.004385 3.511681 4.283531 4.887948 20 C 3.513505 4.462176 2.687040 4.651914 5.430262 21 O 2.771106 4.476169 2.769658 4.773695 5.576940 22 O 2.775657 5.493753 4.207024 4.788284 5.332839 23 O 4.209252 4.488713 2.776246 5.418651 6.275098 11 12 13 14 15 11 C 0.000000 12 H 1.099999 0.000000 13 H 2.134521 2.497060 0.000000 14 H 3.438871 4.312396 5.020374 0.000000 15 C 3.799822 4.205699 4.125799 4.877810 0.000000 16 H 3.807539 3.926372 4.061893 5.509306 1.090422 17 C 4.048734 4.583744 4.877838 4.125526 1.348920 18 H 4.300603 4.713401 5.509559 4.061051 2.216437 19 C 4.651850 5.430378 5.232001 3.995577 2.303891 20 C 4.283346 4.887600 3.995190 5.232627 1.497027 21 O 4.773473 5.576685 4.745155 4.746038 2.356479 22 O 5.418568 6.275275 6.139052 3.922352 3.505506 23 O 4.788008 5.332210 3.921879 6.139919 2.508791 16 17 18 19 20 16 H 0.000000 17 C 2.216437 0.000000 18 H 2.760411 1.090422 0.000000 19 C 3.379417 1.497027 2.268161 0.000000 20 C 2.268160 2.303890 3.379416 2.273540 0.000000 21 O 3.383418 2.356478 3.383417 1.409919 1.409921 22 O 4.566008 2.508791 2.929385 1.216987 3.403610 23 O 2.929385 3.505505 4.566007 3.403608 1.216986 21 22 23 21 O 0.000000 22 O 2.239963 0.000000 23 O 2.239964 4.443951 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0969393 0.6479014 0.5512954 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5981982560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940698189606E-01 A.U. after 11 cycles Convg = 0.8840D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.46D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.09D-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 0.000059955 0.000005072 -0.000007236 2 6 0.000277244 -0.000010757 0.000136458 3 6 0.000277614 0.000010563 0.000136710 4 6 0.000059875 -0.000005262 -0.000007378 5 1 -0.000014133 -0.000001621 -0.000000492 6 1 0.000012937 -0.000001721 -0.000017873 7 1 -0.000014204 0.000001628 -0.000000541 8 1 0.000012987 0.000001702 -0.000017937 9 6 0.000464866 0.000006981 0.000271725 10 1 0.000048896 -0.000002061 0.000036629 11 6 0.000465135 -0.000007205 0.000271886 12 1 0.000048934 0.000002061 0.000036679 13 1 0.000022508 0.000000733 0.000011558 14 1 0.000022445 -0.000000748 0.000011514 15 6 -0.000770632 -0.000012589 -0.000335354 16 1 -0.000104204 0.000014677 -0.000021049 17 6 -0.000770581 0.000013103 -0.000335339 18 1 -0.000104205 -0.000014599 -0.000021047 19 6 -0.000173996 -0.000005522 -0.000101303 20 6 -0.000174067 0.000005660 -0.000101327 21 8 0.000248481 -0.000000075 0.000043131 22 8 0.000052159 -0.000030144 0.000005317 23 8 0.000051986 0.000030123 0.000005267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770632 RMS 0.000185616 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 13.27551 # 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 1.281367 0.761316 1.593498 2 6 0 2.017118 1.408282 0.481695 3 6 0 2.015644 -1.409343 0.483185 4 6 0 1.280318 -0.760433 1.594135 5 1 0 1.716036 1.130461 2.563237 6 1 0 0.214421 1.126506 1.563471 7 1 0 1.714037 -1.129350 2.564384 8 1 0 0.212886 -1.124195 1.563934 9 6 0 2.641489 0.722641 -0.488839 10 1 0 3.181889 1.229039 -1.302178 11 6 0 2.640790 -0.725383 -0.488036 12 1 0 3.180796 -1.233204 -1.300749 13 1 0 2.019192 -2.510695 0.503110 14 1 0 2.021747 2.509650 0.500408 15 6 0 -1.007586 -0.674459 -1.663795 16 1 0 -0.633217 -1.380465 -2.405707 17 6 0 -1.007069 0.674455 -1.663962 18 1 0 -0.632160 1.379989 -2.406050 19 6 0 -1.636598 1.137168 -0.386970 20 6 0 -1.637476 -1.136371 -0.386691 21 8 0 -2.006976 0.000634 0.360674 22 8 0 -1.876354 2.222519 0.108580 23 8 0 -1.878081 -2.221414 0.109121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481891 0.000000 3 C 2.546315 2.817626 0.000000 4 C 1.521750 2.546315 1.481891 0.000000 5 H 1.124989 2.121474 3.296512 2.168984 0.000000 6 H 1.128112 2.121167 3.292712 2.167398 1.803994 7 H 2.168973 3.296821 2.121498 1.124986 2.259813 8 H 2.167413 3.292406 2.121147 1.128117 2.888173 9 C 2.487480 1.342341 2.425256 2.896735 3.215268 10 H 3.495095 2.137995 3.392448 3.995322 4.135200 11 C 2.896737 2.425256 1.342341 2.487478 3.689118 12 H 3.995323 3.392447 2.137995 3.495094 4.760548 13 H 3.526952 3.919036 1.101538 2.190819 4.194526 14 H 2.190818 1.101538 3.919036 3.526954 2.500178 15 C 4.232104 4.253207 3.780145 3.981960 5.342626 16 H 4.924073 4.810247 3.919565 4.477141 6.042693 17 C 3.981900 3.779955 4.253146 4.231577 5.049006 18 H 4.476687 3.918998 4.810293 4.923461 5.501828 19 C 3.546553 3.765332 4.536602 4.004256 4.465862 20 C 4.005248 4.537115 3.765167 3.546622 5.008658 21 O 3.593284 4.264909 4.264331 3.592625 4.470863 22 O 3.783027 3.995162 5.336515 4.590148 4.485889 23 O 4.591532 5.337235 3.995057 3.783546 5.493217 6 7 8 9 10 6 H 0.000000 7 H 2.887830 0.000000 8 H 2.250702 1.803991 0.000000 9 C 3.204019 3.689473 3.677335 0.000000 10 H 4.126538 4.760976 4.750504 1.099996 0.000000 11 C 3.677694 3.215483 3.203802 1.448024 2.185264 12 H 4.750933 4.135386 4.126352 2.185264 2.462243 13 H 4.196522 2.500017 2.512066 3.438848 4.312370 14 H 2.511895 4.194879 4.196177 2.134500 2.497040 15 C 3.892559 5.048926 3.479949 4.080215 4.615817 16 H 4.770510 5.502223 4.066892 4.338333 4.752086 17 C 3.480332 5.342007 3.891368 3.833434 4.240969 18 H 4.066700 6.042073 4.769257 3.850271 3.973448 19 C 2.688978 5.007429 3.512887 4.299330 4.905494 20 C 3.514722 4.465594 2.688666 4.666466 5.446060 21 O 2.765667 4.469803 2.764210 4.780292 5.585551 22 O 2.772957 5.491530 4.205172 4.797650 5.344442 23 O 4.207406 4.486004 2.773538 5.426926 6.284957 11 12 13 14 15 11 C 0.000000 12 H 1.099996 0.000000 13 H 2.134501 2.497041 0.000000 14 H 3.438848 4.312368 5.020347 0.000000 15 C 3.833490 4.241054 4.150738 4.898896 0.000000 16 H 3.850417 3.973576 4.095596 5.534197 1.090427 17 C 4.080346 4.616199 4.898943 4.150442 1.348913 18 H 4.338614 4.752799 5.534465 4.094735 2.216449 19 C 4.666407 5.446186 5.240606 4.006824 2.303894 20 C 4.299156 4.905163 4.006462 5.241215 1.497037 21 O 4.780077 5.585307 4.747325 4.748189 2.356481 22 O 5.426846 6.285140 6.142821 3.928252 3.505502 23 O 4.797385 5.343831 3.927805 6.143674 2.508797 16 17 18 19 20 16 H 0.000000 17 C 2.216449 0.000000 18 H 2.760455 1.090427 0.000000 19 C 3.379430 1.497038 2.268159 0.000000 20 C 2.268159 2.303894 3.379430 2.273539 0.000000 21 O 3.383417 2.356481 3.383416 1.409915 1.409917 22 O 4.566018 2.508797 2.929375 1.216979 3.403601 23 O 2.929375 3.505501 4.566017 3.403599 1.216978 21 22 23 21 O 0.000000 22 O 2.239952 0.000000 23 O 2.239953 4.443933 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0963913 0.6444597 0.5489418 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2711924005 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.941910595481E-01 A.U. after 11 cycles Convg = 0.8857D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045820 0.000005401 -0.000015065 2 6 0.000254163 -0.000011529 0.000124213 3 6 0.000254529 0.000011342 0.000124465 4 6 0.000045763 -0.000005595 -0.000015194 5 1 -0.000014906 -0.000001725 -0.000001973 6 1 0.000012304 -0.000001788 -0.000017775 7 1 -0.000014971 0.000001734 -0.000002024 8 1 0.000012360 0.000001767 -0.000017834 9 6 0.000433978 0.000007558 0.000257323 10 1 0.000045541 -0.000002211 0.000035563 11 6 0.000434246 -0.000007762 0.000257483 12 1 0.000045575 0.000002216 0.000035612 13 1 0.000020543 0.000000790 0.000010535 14 1 0.000020482 -0.000000804 0.000010491 15 6 -0.000722910 -0.000012739 -0.000302919 16 1 -0.000098567 0.000014859 -0.000016736 17 6 -0.000722860 0.000013231 -0.000302906 18 1 -0.000098568 -0.000014782 -0.000016735 19 6 -0.000157714 -0.000005215 -0.000093769 20 6 -0.000157782 0.000005347 -0.000093794 21 8 0.000243701 -0.000000074 0.000032428 22 8 0.000059722 -0.000030882 0.000004329 23 8 0.000059548 0.000030861 0.000004281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722910 RMS 0.000173217 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 13.54105 # 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 1.282376 0.761313 1.593099 2 6 0 2.023751 1.408272 0.485049 3 6 0 2.022288 -1.409338 0.486544 4 6 0 1.281327 -0.760433 1.593733 5 1 0 1.712120 1.130454 2.565034 6 1 0 0.215564 1.126447 1.557709 7 1 0 1.710104 -1.129343 2.566180 8 1 0 0.214029 -1.124143 1.558153 9 6 0 2.653178 0.722634 -0.482206 10 1 0 3.197643 1.229028 -1.292828 11 6 0 2.652486 -0.725382 -0.481399 12 1 0 3.196565 -1.233200 -1.291388 13 1 0 2.025625 -2.510685 0.506403 14 1 0 2.028159 2.509636 0.503688 15 6 0 -1.026263 -0.674450 -1.672897 16 1 0 -0.660372 -1.380477 -2.419014 17 6 0 -1.025745 0.674458 -1.673065 18 1 0 -0.659313 1.380019 -2.419357 19 6 0 -1.640918 1.137170 -0.389083 20 6 0 -1.641798 -1.136370 -0.388805 21 8 0 -2.002726 0.000633 0.362734 22 8 0 -1.875244 2.222510 0.109062 23 8 0 -1.876976 -2.221405 0.109602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481880 0.000000 3 C 2.546302 2.817611 0.000000 4 C 1.521746 2.546302 1.481880 0.000000 5 H 1.124991 2.121470 3.296494 2.168978 0.000000 6 H 1.128124 2.121218 3.292697 2.167364 1.803996 7 H 2.168967 3.296812 2.121495 1.124988 2.259799 8 H 2.167379 3.292381 2.121198 1.128129 2.888130 9 C 2.487465 1.342333 2.425244 2.896720 3.215211 10 H 3.495079 2.137989 3.392433 3.995304 4.135166 11 C 2.896722 2.425243 1.342334 2.487464 3.689061 12 H 3.995305 3.392432 2.137989 3.495078 4.760508 13 H 3.526938 3.919015 1.101531 2.190809 4.194537 14 H 2.190808 1.101530 3.919016 3.526940 2.500234 15 C 4.249466 4.277505 3.807481 4.000405 5.358776 16 H 4.945562 4.838928 3.954715 4.500754 6.064177 17 C 4.000349 3.807278 4.277455 4.248936 5.066095 18 H 4.500306 3.954138 4.838983 4.944948 5.525408 19 C 3.551896 3.777222 4.546483 4.008987 4.468749 20 C 4.009980 4.546985 3.777072 3.551963 5.011230 21 O 3.589474 4.267192 4.266624 3.588813 4.463933 22 O 3.782596 4.000814 5.340746 4.589787 4.482585 23 O 4.591173 5.341459 4.000724 3.783115 5.490512 6 7 8 9 10 6 H 0.000000 7 H 2.887777 0.000000 8 H 2.250591 1.803992 0.000000 9 C 3.204104 3.689426 3.677377 0.000000 10 H 4.126607 4.760948 4.750522 1.099993 0.000000 11 C 3.677747 3.215432 3.203881 1.448016 2.185253 12 H 4.750964 4.135358 4.126415 2.185253 2.462229 13 H 4.196462 2.500068 2.512082 3.438826 4.312344 14 H 2.511906 4.194901 4.196107 2.134481 2.497022 15 C 3.901561 5.066006 3.490020 4.111919 4.648555 16 H 4.781868 5.525793 4.080214 4.376519 4.791879 17 C 3.490421 5.358149 3.900356 3.867162 4.276580 18 H 4.080045 6.063548 4.780601 3.893238 4.020942 19 C 2.690100 5.009991 3.513701 4.315063 4.923095 20 C 3.515544 4.468471 2.689775 4.680966 5.461919 21 O 2.759752 4.462861 2.758288 4.786716 5.594075 22 O 2.769731 5.488814 4.202978 4.806853 5.355977 23 O 4.205217 4.482691 2.770304 5.435062 6.294764 11 12 13 14 15 11 C 0.000000 12 H 1.099993 0.000000 13 H 2.134482 2.497022 0.000000 14 H 3.438825 4.312342 5.020322 0.000000 15 C 3.867229 4.276684 4.175540 4.919900 0.000000 16 H 3.893396 4.021094 4.129167 5.559080 1.090432 17 C 4.112056 4.648950 4.919967 4.175220 1.348908 18 H 4.376803 4.792601 5.559365 4.128284 2.216460 19 C 4.680912 5.462055 5.249026 4.017814 2.303898 20 C 4.314899 4.922782 4.017478 5.249618 1.497046 21 O 4.786507 5.593844 4.749207 4.750052 2.356483 22 O 5.434984 6.294954 6.146365 3.933793 3.505499 23 O 4.806598 5.355384 3.933374 6.147205 2.508802 16 17 18 19 20 16 H 0.000000 17 C 2.216461 0.000000 18 H 2.760497 1.090432 0.000000 19 C 3.379444 1.497047 2.268157 0.000000 20 C 2.268157 2.303897 3.379443 2.273540 0.000000 21 O 3.383416 2.356482 3.383415 1.409912 1.409913 22 O 4.566027 2.508802 2.929365 1.216972 3.403593 23 O 2.929366 3.505498 4.566026 3.403592 1.216971 21 22 23 21 O 0.000000 22 O 2.239942 0.000000 23 O 2.239942 4.443916 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0959261 0.6411123 0.5466295 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.9557600673 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.943041677289E-01 A.U. after 11 cycles Convg = 0.8716D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=9.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.09D-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 0.000033689 0.000005725 -0.000021679 2 6 0.000232937 -0.000012293 0.000113014 3 6 0.000233299 0.000012115 0.000113270 4 6 0.000033661 -0.000005921 -0.000021792 5 1 -0.000015489 -0.000001827 -0.000003349 6 1 0.000011832 -0.000001856 -0.000017555 7 1 -0.000015548 0.000001836 -0.000003401 8 1 0.000011892 0.000001832 -0.000017609 9 6 0.000404644 0.000008127 0.000243733 10 1 0.000042295 -0.000002363 0.000034545 11 6 0.000404910 -0.000008315 0.000243888 12 1 0.000042328 0.000002372 0.000034595 13 1 0.000018742 0.000000847 0.000009602 14 1 0.000018680 -0.000000862 0.000009558 15 6 -0.000678116 -0.000012899 -0.000272910 16 1 -0.000093247 0.000015045 -0.000012707 17 6 -0.000678066 0.000013371 -0.000272897 18 1 -0.000093248 -0.000014970 -0.000012705 19 6 -0.000142799 -0.000004910 -0.000086943 20 6 -0.000142870 0.000005040 -0.000086967 21 8 0.000238448 -0.000000070 0.000022270 22 8 0.000066099 -0.000031615 0.000003043 23 8 0.000065929 0.000031591 0.000002995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678116 RMS 0.000161694 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 13.80658 # 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 1.283122 0.761309 1.592504 2 6 0 2.030254 1.408262 0.488338 3 6 0 2.028802 -1.409334 0.489840 4 6 0 1.282073 -0.760434 1.593135 5 1 0 1.707800 1.130446 2.566667 6 1 0 0.216475 1.126390 1.551618 7 1 0 1.705770 -1.129334 2.567812 8 1 0 0.214943 -1.124095 1.552044 9 6 0 2.664879 0.722628 -0.475507 10 1 0 3.213521 1.229018 -1.283306 11 6 0 2.664195 -0.725381 -0.474695 12 1 0 3.212458 -1.233197 -1.281856 13 1 0 2.031913 -2.510675 0.509623 14 1 0 2.034424 2.509622 0.506895 15 6 0 -1.045006 -0.674441 -1.681838 16 1 0 -0.687692 -1.380489 -2.432088 17 6 0 -1.044487 0.674462 -1.682004 18 1 0 -0.686630 1.380049 -2.432430 19 6 0 -1.645126 1.137173 -0.391151 20 6 0 -1.646008 -1.136369 -0.390873 21 8 0 -1.998285 0.000632 0.364757 22 8 0 -1.873928 2.222503 0.109562 23 8 0 -1.875664 -2.221398 0.110101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481869 0.000000 3 C 2.546290 2.817597 0.000000 4 C 1.521743 2.546290 1.481869 0.000000 5 H 1.124992 2.121464 3.296473 2.168971 0.000000 6 H 1.128137 2.121276 3.292689 2.167331 1.803993 7 H 2.168960 3.296801 2.121489 1.124990 2.259781 8 H 2.167347 3.292364 2.121255 1.128142 2.888086 9 C 2.487452 1.342327 2.425232 2.896706 3.215142 10 H 3.495064 2.137983 3.392419 3.995288 4.135118 11 C 2.896708 2.425232 1.342327 2.487450 3.688993 12 H 3.995289 3.392418 2.137983 3.495063 4.760455 13 H 3.526925 3.918996 1.101524 2.190800 4.194550 14 H 2.190799 1.101523 3.918997 3.526927 2.500294 15 C 4.266482 4.301690 3.834651 4.018474 5.374509 16 H 4.966764 4.867572 3.989717 4.524032 6.085288 17 C 4.018421 3.834433 4.301653 4.265951 5.082737 18 H 4.523589 3.989128 4.867637 4.966149 5.548565 19 C 3.556796 3.788853 4.556159 4.013327 4.471112 20 C 4.014321 4.556651 3.788719 3.556862 5.013335 21 O 3.585196 4.269171 4.268616 3.584534 4.456451 22 O 3.781689 4.006132 5.344731 4.589034 4.478697 23 O 4.590423 5.345436 4.006058 3.782208 5.487329 6 7 8 9 10 6 H 0.000000 7 H 2.887722 0.000000 8 H 2.250486 1.803989 0.000000 9 C 3.204208 3.689369 3.677436 0.000000 10 H 4.126696 4.760908 4.750560 1.099990 0.000000 11 C 3.677817 3.215370 3.203978 1.448010 2.185244 12 H 4.751015 4.135316 4.126498 2.185244 2.462216 13 H 4.196405 2.500123 2.512096 3.438805 4.312320 14 H 2.511915 4.194924 4.196039 2.134463 2.497005 15 C 3.910187 5.082639 3.499664 4.143704 4.681563 16 H 4.792899 5.548941 4.093140 4.414866 4.832049 17 C 3.500083 5.373875 3.908969 3.900942 4.312438 18 H 4.092992 6.084653 4.791619 3.936288 4.068719 19 C 2.690729 5.012087 3.514142 4.330717 4.940731 20 C 3.515991 4.470825 2.690393 4.695400 5.477821 21 O 2.753386 4.455367 2.751916 4.792956 5.602497 22 O 2.766003 5.485621 4.200459 4.815880 5.367423 23 O 4.202701 4.478795 2.766569 5.443046 6.304503 11 12 13 14 15 11 C 0.000000 12 H 1.099990 0.000000 13 H 2.134464 2.497005 0.000000 14 H 3.438804 4.312317 5.020298 0.000000 15 C 3.901020 4.312562 4.200201 4.940819 0.000000 16 H 3.936458 4.068895 4.162601 5.583950 1.090437 17 C 4.143848 4.681972 4.940907 4.199855 1.348903 18 H 4.415155 4.832780 5.584254 4.161695 2.216472 19 C 4.695352 5.477968 5.257262 4.028547 2.303901 20 C 4.330564 4.940437 4.028240 5.257834 1.497054 21 O 4.792754 5.602278 4.750805 4.751629 2.356483 22 O 5.442971 6.304699 6.149684 3.938975 3.505497 23 O 4.815637 5.366849 3.938586 6.150510 2.508807 16 17 18 19 20 16 H 0.000000 17 C 2.216473 0.000000 18 H 2.760538 1.090437 0.000000 19 C 3.379457 1.497055 2.268155 0.000000 20 C 2.268154 2.303901 3.379456 2.273543 0.000000 21 O 3.383414 2.356483 3.383413 1.409909 1.409911 22 O 4.566036 2.508807 2.929357 1.216965 3.403587 23 O 2.929357 3.505496 4.566036 3.403586 1.216965 21 22 23 21 O 0.000000 22 O 2.239933 0.000000 23 O 2.239933 4.443901 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955437 0.6378572 0.5443582 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6517310996 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.944097081663E-01 A.U. after 11 cycles Convg = 0.8992D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=5.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=9.29D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.03D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.59D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023512 0.000006032 -0.000027092 2 6 0.000213519 -0.000013039 0.000102842 3 6 0.000213885 0.000012863 0.000103101 4 6 0.000023513 -0.000006234 -0.000027188 5 1 -0.000015883 -0.000001925 -0.000004607 6 1 0.000011501 -0.000001920 -0.000017216 7 1 -0.000015933 0.000001936 -0.000004657 8 1 0.000011565 0.000001892 -0.000017262 9 6 0.000376857 0.000008681 0.000230913 10 1 0.000039167 -0.000002509 0.000033563 11 6 0.000377117 -0.000008848 0.000231064 12 1 0.000039196 0.000002521 0.000033612 13 1 0.000017097 0.000000903 0.000008755 14 1 0.000017038 -0.000000917 0.000008712 15 6 -0.000636209 -0.000013066 -0.000245238 16 1 -0.000088236 0.000015233 -0.000008951 17 6 -0.000636161 0.000013519 -0.000245225 18 1 -0.000088238 -0.000015160 -0.000008951 19 6 -0.000129226 -0.000004595 -0.000080840 20 6 -0.000129294 0.000004722 -0.000080863 21 8 0.000232748 -0.000000068 0.000012610 22 8 0.000071318 -0.000032350 0.000001480 23 8 0.000071150 0.000032330 0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636209 RMS 0.000151013 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 14.07211 # 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 1.283623 0.761305 1.591724 2 6 0 2.036628 1.408253 0.491567 3 6 0 2.035189 -1.409330 0.493076 4 6 0 1.282573 -0.760435 1.592353 5 1 0 1.703107 1.130437 2.568140 6 1 0 0.217174 1.126335 1.545224 7 1 0 1.701064 -1.129323 2.569283 8 1 0 0.215647 -1.124051 1.545632 9 6 0 2.676579 0.722622 -0.468744 10 1 0 3.229497 1.229009 -1.273621 11 6 0 2.675902 -0.725381 -0.467927 12 1 0 3.228450 -1.233193 -1.272160 13 1 0 2.038059 -2.510667 0.512773 14 1 0 2.040546 2.509608 0.510031 15 6 0 -1.063812 -0.674432 -1.690613 16 1 0 -0.715174 -1.380499 -2.444925 17 6 0 -1.063291 0.674467 -1.690780 18 1 0 -0.714109 1.380077 -2.445266 19 6 0 -1.649224 1.137177 -0.393176 20 6 0 -1.650108 -1.136369 -0.392899 21 8 0 -1.993660 0.000631 0.366735 22 8 0 -1.872408 2.222496 0.110073 23 8 0 -1.874148 -2.221390 0.110611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481859 0.000000 3 C 2.546279 2.817584 0.000000 4 C 1.521740 2.546279 1.481858 0.000000 5 H 1.124995 2.121455 3.296450 2.168964 0.000000 6 H 1.128150 2.121340 3.292687 2.167301 1.803987 7 H 2.168952 3.296786 2.121481 1.124992 2.259761 8 H 2.167317 3.292354 2.121318 1.128154 2.888040 9 C 2.487439 1.342321 2.425221 2.896693 3.215062 10 H 3.495050 2.137978 3.392406 3.995272 4.135058 11 C 2.896695 2.425221 1.342321 2.487438 3.688915 12 H 3.995273 3.392405 2.137978 3.495049 4.760390 13 H 3.526912 3.918978 1.101517 2.190791 4.194563 14 H 2.190789 1.101517 3.918979 3.526914 2.500358 15 C 4.283168 4.325762 3.861655 4.036185 5.389840 16 H 4.987689 4.896176 4.024571 4.546986 6.106038 17 C 4.036134 3.861422 4.325738 4.282637 5.098947 18 H 4.546548 4.023970 4.896252 4.987073 5.571310 19 C 3.561277 3.800231 4.565636 4.017298 4.472981 20 C 4.018292 4.566115 3.800115 3.561344 5.014999 21 O 3.580475 4.270855 4.270313 3.579813 4.448452 22 O 3.780330 4.011121 5.348473 4.587912 4.474259 23 O 4.589301 5.349169 4.011064 3.780851 5.483698 6 7 8 9 10 6 H 0.000000 7 H 2.887667 0.000000 8 H 2.250387 1.803983 0.000000 9 C 3.204329 3.689301 3.677513 0.000000 10 H 4.126804 4.760856 4.750618 1.099987 0.000000 11 C 3.677903 3.215296 3.204094 1.448003 2.185235 12 H 4.751085 4.135261 4.126602 2.185235 2.462203 13 H 4.196351 2.500183 2.512108 3.438785 4.312297 14 H 2.511923 4.194948 4.195976 2.134446 2.496988 15 C 3.918460 5.098842 3.508911 4.175554 4.714814 16 H 4.803621 5.571677 4.105696 4.453358 4.872567 17 C 3.509344 5.389198 3.917233 3.934758 4.348513 18 H 4.105567 6.105396 4.802330 3.979404 4.116747 19 C 2.690902 5.013742 3.514238 4.346279 4.958380 20 C 3.516090 4.472687 2.690557 4.709758 5.493745 21 O 2.746603 4.447358 2.745131 4.799003 5.610797 22 O 2.761807 5.481980 4.197640 4.824721 5.378759 23 O 4.199881 4.474351 2.762368 5.450869 6.314154 11 12 13 14 15 11 C 0.000000 12 H 1.099987 0.000000 13 H 2.134446 2.496989 0.000000 14 H 3.438784 4.312294 5.020276 0.000000 15 C 3.934847 4.348658 4.224722 4.961652 0.000000 16 H 3.979585 4.116946 4.195897 5.608805 1.090442 17 C 4.175705 4.715236 4.961764 4.224349 1.348899 18 H 4.453651 4.873308 5.609128 4.194967 2.216484 19 C 4.709716 5.493903 5.265317 4.039029 2.303905 20 C 4.346137 4.958105 4.038752 5.265868 1.497061 21 O 4.798809 5.610591 4.752126 4.752927 2.356483 22 O 5.450797 6.314357 6.152784 3.943807 3.505494 23 O 4.824490 5.378205 3.943448 6.153594 2.508811 16 17 18 19 20 16 H 0.000000 17 C 2.216484 0.000000 18 H 2.760576 1.090442 0.000000 19 C 3.379469 1.497062 2.268152 0.000000 20 C 2.268152 2.303904 3.379469 2.273546 0.000000 21 O 3.383412 2.356482 3.383412 1.409907 1.409909 22 O 4.566046 2.508811 2.929348 1.216959 3.403582 23 O 2.929349 3.505494 4.566045 3.403581 1.216958 21 22 23 21 O 0.000000 22 O 2.239924 0.000000 23 O 2.239925 4.443886 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0952432 0.6346912 0.5421264 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.3587729513 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945082196394E-01 A.U. after 11 cycles Convg = 0.8946D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.33D-04 Max=9.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.95D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.57D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.99D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015225 0.000006311 -0.000031317 2 6 0.000195847 -0.000013742 0.000093663 3 6 0.000196213 0.000013569 0.000093921 4 6 0.000015260 -0.000006522 -0.000031392 5 1 -0.000016084 -0.000002014 -0.000005734 6 1 0.000011290 -0.000001977 -0.000016759 7 1 -0.000016122 0.000002026 -0.000005782 8 1 0.000011356 0.000001944 -0.000016795 9 6 0.000350598 0.000009205 0.000218808 10 1 0.000036160 -0.000002648 0.000032602 11 6 0.000350851 -0.000009353 0.000218949 12 1 0.000036186 0.000002663 0.000032650 13 1 0.000015605 0.000000956 0.000007993 14 1 0.000015548 -0.000000971 0.000007951 15 6 -0.000597110 -0.000013235 -0.000219795 16 1 -0.000083525 0.000015420 -0.000005460 17 6 -0.000597058 0.000013671 -0.000219781 18 1 -0.000083526 -0.000015349 -0.000005460 19 6 -0.000116962 -0.000004270 -0.000075417 20 6 -0.000117028 0.000004396 -0.000075438 21 8 0.000226609 -0.000000062 0.000003389 22 8 0.000075415 -0.000033083 -0.000000378 23 8 0.000075253 0.000033064 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597110 RMS 0.000141129 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 14.33765 # 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 1.283901 0.761300 1.590776 2 6 0 2.042878 1.408244 0.494742 3 6 0 2.041452 -1.409327 0.496257 4 6 0 1.282854 -0.760436 1.591403 5 1 0 1.698080 1.130426 2.569460 6 1 0 0.217687 1.126282 1.538559 7 1 0 1.696027 -1.129309 2.570603 8 1 0 0.216166 -1.124012 1.538953 9 6 0 2.688263 0.722616 -0.461921 10 1 0 3.245541 1.229000 -1.263782 11 6 0 2.687594 -0.725381 -0.461098 12 1 0 3.244510 -1.233190 -1.262310 13 1 0 2.044068 -2.510659 0.515859 14 1 0 2.046530 2.509596 0.513103 15 6 0 -1.082682 -0.674424 -1.699225 16 1 0 -0.742815 -1.380508 -2.457520 17 6 0 -1.082159 0.674472 -1.699391 18 1 0 -0.741748 1.380105 -2.457860 19 6 0 -1.653216 1.137181 -0.395165 20 6 0 -1.654103 -1.136370 -0.394888 21 8 0 -1.988857 0.000630 0.368662 22 8 0 -1.870690 2.222489 0.110586 23 8 0 -1.872435 -2.221384 0.111123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481848 0.000000 3 C 2.546267 2.817572 0.000000 4 C 1.521737 2.546267 1.481848 0.000000 5 H 1.124997 2.121444 3.296425 2.168955 0.000000 6 H 1.128163 2.121410 3.292692 2.167274 1.803978 7 H 2.168943 3.296768 2.121470 1.124994 2.259736 8 H 2.167290 3.292351 2.121388 1.128167 2.887993 9 C 2.487427 1.342316 2.425211 2.896680 3.214971 10 H 3.495037 2.137974 3.392394 3.995257 4.134985 11 C 2.896682 2.425211 1.342316 2.487426 3.688827 12 H 3.995258 3.392393 2.137974 3.495035 4.760314 13 H 3.526900 3.918961 1.101510 2.190781 4.194578 14 H 2.190780 1.101510 3.918962 3.526902 2.500425 15 C 4.299549 4.349726 3.888500 4.053565 5.404793 16 H 5.008356 4.924741 4.059282 4.569639 6.126441 17 C 4.053515 3.888251 4.349716 4.299020 5.114754 18 H 4.569205 4.058668 4.924829 5.007740 5.593661 19 C 3.565376 3.811367 4.574921 4.020933 4.474397 20 C 4.021925 4.575387 3.811269 3.565444 5.016258 21 O 3.575350 4.272254 4.271726 3.574690 4.439983 22 O 3.778555 4.015792 5.351979 4.586447 4.469315 23 O 4.587835 5.352666 4.015753 3.779079 5.479655 6 7 8 9 10 6 H 0.000000 7 H 2.887611 0.000000 8 H 2.250294 1.803973 0.000000 9 C 3.204468 3.689222 3.677607 0.000000 10 H 4.126933 4.760790 4.750696 1.099984 0.000000 11 C 3.678006 3.215210 3.204227 1.447998 2.185226 12 H 4.751172 4.135192 4.126726 2.185226 2.462191 13 H 4.196299 2.500246 2.512118 3.438766 4.312275 14 H 2.511928 4.194971 4.195915 2.134429 2.496973 15 C 3.926416 5.114643 3.517802 4.207453 4.748278 16 H 4.814063 5.594021 4.117916 4.491976 4.913403 17 C 3.518246 5.404146 3.925184 3.968594 4.384775 18 H 4.117804 6.125794 4.812767 4.022566 4.164988 19 C 2.690666 5.014996 3.514029 4.361738 4.976017 20 C 3.515879 4.474099 2.690316 4.724030 5.509670 21 O 2.739450 4.438883 2.737979 4.804850 5.618958 22 O 2.757190 5.477929 4.194553 4.833367 5.389966 23 O 4.196790 4.469406 2.757748 5.458523 6.323701 11 12 13 14 15 11 C 0.000000 12 H 1.099984 0.000000 13 H 2.134430 2.496973 0.000000 14 H 3.438765 4.312273 5.020256 0.000000 15 C 3.968694 4.384940 4.249108 4.982403 0.000000 16 H 4.022760 4.165212 4.229060 5.633645 1.090447 17 C 4.207612 4.748714 4.982538 4.248706 1.348896 18 H 4.492273 4.914154 5.633988 4.228104 2.216496 19 C 4.723994 5.509839 5.273197 4.049271 2.303908 20 C 4.361609 4.975762 4.049025 5.273726 1.497067 21 O 4.804663 5.618764 4.753180 4.753958 2.356482 22 O 5.458454 6.323910 6.155670 3.948298 3.505493 23 O 4.833149 5.389431 3.947972 6.156463 2.508815 16 17 18 19 20 16 H 0.000000 17 C 2.216496 0.000000 18 H 2.760613 1.090447 0.000000 19 C 3.379481 1.497067 2.268149 0.000000 20 C 2.268148 2.303908 3.379481 2.273551 0.000000 21 O 3.383410 2.356481 3.383409 1.409905 1.409907 22 O 4.566055 2.508815 2.929341 1.216953 3.403579 23 O 2.929341 3.505492 4.566054 3.403577 1.216952 21 22 23 21 O 0.000000 22 O 2.239916 0.000000 23 O 2.239916 4.443873 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950231 0.6316096 0.5399320 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.0763684129 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.946002091779E-01 A.U. after 11 cycles Convg = 0.9289D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.50D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.35D-04 Max=9.40D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.86D-07 Max=9.53D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008745 0.000006556 -0.000034377 2 6 0.000179853 -0.000014376 0.000085447 3 6 0.000180216 0.000014202 0.000085701 4 6 0.000008820 -0.000006772 -0.000034429 5 1 -0.000016095 -0.000002092 -0.000006718 6 1 0.000011176 -0.000002025 -0.000016190 7 1 -0.000016121 0.000002104 -0.000006760 8 1 0.000011241 0.000001986 -0.000016217 9 6 0.000325823 0.000009672 0.000207344 10 1 0.000033280 -0.000002773 0.000031642 11 6 0.000326071 -0.000009802 0.000207472 12 1 0.000033304 0.000002791 0.000031687 13 1 0.000014261 0.000001005 0.000007313 14 1 0.000014203 -0.000001019 0.000007270 15 6 -0.000560698 -0.000013404 -0.000196459 16 1 -0.000079096 0.000015605 -0.000002222 17 6 -0.000560645 0.000013825 -0.000196445 18 1 -0.000079097 -0.000015535 -0.000002223 19 6 -0.000105952 -0.000003944 -0.000070658 20 6 -0.000106019 0.000004071 -0.000070671 21 8 0.000220038 -0.000000060 -0.000005432 22 8 0.000078421 -0.000033801 -0.000002521 23 8 0.000078269 0.000033786 -0.000002556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560698 RMS 0.000131993 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 14.60318 # 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 1.283988 0.761296 1.589681 2 6 0 2.049010 1.408236 0.497869 3 6 0 2.047598 -1.409324 0.499393 4 6 0 1.282944 -0.760437 1.590307 5 1 0 1.692767 1.130414 2.570638 6 1 0 0.218044 1.126231 1.531667 7 1 0 1.690710 -1.129293 2.571780 8 1 0 0.216532 -1.123978 1.532049 9 6 0 2.699916 0.722610 -0.455041 10 1 0 3.261622 1.228992 -1.253805 11 6 0 2.699256 -0.725381 -0.454213 12 1 0 3.260607 -1.233187 -1.252322 13 1 0 2.049947 -2.510653 0.518889 14 1 0 2.052382 2.509583 0.516118 15 6 0 -1.101616 -0.674416 -1.707673 16 1 0 -0.770616 -1.380516 -2.469872 17 6 0 -1.101092 0.674477 -1.707838 18 1 0 -0.769545 1.380133 -2.470211 19 6 0 -1.657110 1.137186 -0.397124 20 6 0 -1.657999 -1.136370 -0.396848 21 8 0 -1.983887 0.000630 0.370525 22 8 0 -1.868783 2.222484 0.111090 23 8 0 -1.870533 -2.221377 0.111627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481838 0.000000 3 C 2.546256 2.817560 0.000000 4 C 1.521733 2.546256 1.481838 0.000000 5 H 1.125000 2.121429 3.296396 2.168945 0.000000 6 H 1.128175 2.121485 3.292703 2.167249 1.803965 7 H 2.168932 3.296747 2.121456 1.124997 2.259708 8 H 2.167266 3.292356 2.121463 1.128180 2.887944 9 C 2.487416 1.342311 2.425202 2.896668 3.214869 10 H 3.495024 2.137971 3.392383 3.995243 4.134898 11 C 2.896670 2.425202 1.342311 2.487414 3.688729 12 H 3.995243 3.392382 2.137971 3.495022 4.760226 13 H 3.526888 3.918945 1.101504 2.190772 4.194593 14 H 2.190771 1.101504 3.918946 3.526890 2.500496 15 C 4.315659 4.373591 3.915198 4.070650 5.419403 16 H 5.028790 4.953273 4.093860 4.592021 6.146524 17 C 4.070599 3.914932 4.373596 4.315132 5.130194 18 H 4.591588 4.093231 4.953373 5.028176 5.615648 19 C 3.569138 3.822277 4.584028 4.024273 4.475414 20 C 4.025260 4.584480 3.822198 3.569209 5.017162 21 O 3.569868 4.273386 4.272873 3.569212 4.431105 22 O 3.776409 4.020162 5.355263 4.584679 4.463926 23 O 4.586064 5.355939 4.020142 3.776937 5.475248 6 7 8 9 10 6 H 0.000000 7 H 2.887554 0.000000 8 H 2.250210 1.803959 0.000000 9 C 3.204623 3.689131 3.677718 0.000000 10 H 4.127079 4.760711 4.750791 1.099982 0.000000 11 C 3.678125 3.215112 3.204377 1.447992 2.185218 12 H 4.751277 4.135109 4.126868 2.185218 2.462180 13 H 4.196250 2.500313 2.512125 3.438748 4.312254 14 H 2.511932 4.194994 4.195859 2.134414 2.496959 15 C 3.934101 5.130079 3.526389 4.239388 4.781924 16 H 4.824266 5.616003 4.129848 4.530704 4.954522 17 C 3.526839 5.418753 3.932867 4.002435 4.421188 18 H 4.129749 6.145873 4.822967 4.065760 4.213406 19 C 2.690085 5.015896 3.513560 4.377088 4.993621 20 C 3.515405 4.475115 2.689733 4.738208 5.525575 21 O 2.731982 4.430001 2.730517 4.810491 5.626960 22 O 2.752209 5.473517 4.191237 4.841811 5.401020 23 O 4.193465 4.464017 2.752766 5.466002 6.333124 11 12 13 14 15 11 C 0.000000 12 H 1.099982 0.000000 13 H 2.134414 2.496959 0.000000 14 H 3.438748 4.312252 5.020237 0.000000 15 C 4.002547 4.421375 4.273371 5.003079 0.000000 16 H 4.065967 4.213655 4.262098 5.658474 1.090452 17 C 4.239555 4.782374 5.003241 4.272938 1.348893 18 H 4.531006 4.955282 5.658840 4.261114 2.216508 19 C 4.738179 5.525755 5.280916 4.059288 2.303912 20 C 4.376971 4.993385 4.059075 5.281422 1.497072 21 O 4.810313 5.626780 4.753985 4.754736 2.356480 22 O 5.465936 6.333340 6.158354 3.952469 3.505491 23 O 4.841606 5.400506 3.952177 6.159128 2.508819 16 17 18 19 20 16 H 0.000000 17 C 2.216508 0.000000 18 H 2.760649 1.090452 0.000000 19 C 3.379493 1.497072 2.268145 0.000000 20 C 2.268145 2.303911 3.379493 2.273556 0.000000 21 O 3.383408 2.356479 3.383407 1.409904 1.409906 22 O 4.566064 2.508819 2.929334 1.216947 3.403576 23 O 2.929334 3.505490 4.566063 3.403575 1.216946 21 22 23 21 O 0.000000 22 O 2.239908 0.000000 23 O 2.239909 4.443861 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0948814 0.6286062 0.5377717 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.8038079120 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.946861482905E-01 A.U. after 11 cycles Convg = 0.9861D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=9.45D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.24D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.77D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 10 RMS=1.07D-07 Max=9.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003967 0.000006753 -0.000036317 2 6 0.000165446 -0.000014919 0.000078149 3 6 0.000165808 0.000014746 0.000078397 4 6 0.000004078 -0.000006978 -0.000036343 5 1 -0.000015917 -0.000002158 -0.000007544 6 1 0.000011132 -0.000002061 -0.000015514 7 1 -0.000015929 0.000002168 -0.000007581 8 1 0.000011195 0.000002015 -0.000015533 9 6 0.000302482 0.000010083 0.000196444 10 1 0.000030533 -0.000002879 0.000030665 11 6 0.000302727 -0.000010197 0.000196566 12 1 0.000030557 0.000002900 0.000030709 13 1 0.000013057 0.000001046 0.000006708 14 1 0.000012996 -0.000001061 0.000006664 15 6 -0.000526822 -0.000013577 -0.000175089 16 1 -0.000074932 0.000015782 0.000000776 17 6 -0.000526779 0.000013984 -0.000175080 18 1 -0.000074934 -0.000015714 0.000000774 19 6 -0.000096147 -0.000003624 -0.000066512 20 6 -0.000096206 0.000003746 -0.000066529 21 8 0.000213054 -0.000000050 -0.000013899 22 8 0.000080391 -0.000034498 -0.000004943 23 8 0.000080244 0.000034491 -0.000004970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526822 RMS 0.000123547 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 14.86872 # 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 1.283919 0.761291 1.588465 2 6 0 2.055034 1.408227 0.500960 3 6 0 2.053638 -1.409321 0.502491 4 6 0 1.282880 -0.760439 1.589089 5 1 0 1.687228 1.130400 2.571689 6 1 0 0.218282 1.126183 1.524596 7 1 0 1.685169 -1.129275 2.572832 8 1 0 0.216781 -1.123950 1.524969 9 6 0 2.711523 0.722605 -0.448109 10 1 0 3.277703 1.228984 -1.243705 11 6 0 2.710872 -0.725382 -0.447276 12 1 0 3.276705 -1.233184 -1.242212 13 1 0 2.055709 -2.510647 0.521873 14 1 0 2.058116 2.509572 0.519086 15 6 0 -1.120619 -0.674407 -1.715960 16 1 0 -0.798576 -1.380523 -2.481980 17 6 0 -1.120094 0.674483 -1.716125 18 1 0 -0.797502 1.380160 -2.482318 19 6 0 -1.660914 1.137191 -0.399063 20 6 0 -1.661805 -1.136371 -0.398787 21 8 0 -1.978763 0.000629 0.372316 22 8 0 -1.866700 2.222478 0.111574 23 8 0 -1.868454 -2.221371 0.112110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481828 0.000000 3 C 2.546245 2.817550 0.000000 4 C 1.521730 2.546245 1.481827 0.000000 5 H 1.125003 2.121413 3.296365 2.168934 0.000000 6 H 1.128187 2.121565 3.292721 2.167226 1.803947 7 H 2.168921 3.296721 2.121440 1.125000 2.259676 8 H 2.167244 3.292368 2.121542 1.128192 2.887894 9 C 2.487405 1.342306 2.425193 2.896656 3.214756 10 H 3.495011 2.137967 3.392372 3.995228 4.134800 11 C 2.896658 2.425193 1.342307 2.487403 3.688621 12 H 3.995229 3.392371 2.137967 3.495010 4.760127 13 H 3.526876 3.918930 1.101498 2.190763 4.194609 14 H 2.190762 1.101498 3.918931 3.526878 2.500570 15 C 4.331541 4.397371 3.941767 4.087488 5.433716 16 H 5.049026 4.981781 4.128319 4.614170 6.166322 17 C 4.087435 3.941482 4.397394 4.331019 5.145315 18 H 4.613739 4.127674 4.981896 5.048417 5.637310 19 C 3.572619 3.832984 4.592975 4.027365 4.476100 20 C 4.028347 4.593411 3.832926 3.572695 5.017770 21 O 3.564087 4.274272 4.273776 3.563436 4.421891 22 O 3.773946 4.024254 5.358342 4.582652 4.458161 23 O 4.584031 5.359006 4.024254 3.774479 5.470537 6 7 8 9 10 6 H 0.000000 7 H 2.887498 0.000000 8 H 2.250133 1.803942 0.000000 9 C 3.204792 3.689030 3.677844 0.000000 10 H 4.127241 4.760620 4.750905 1.099979 0.000000 11 C 3.678257 3.215003 3.204543 1.447987 2.185210 12 H 4.751398 4.135014 4.127027 2.185210 2.462168 13 H 4.196203 2.500384 2.512128 3.438731 4.312235 14 H 2.511932 4.195016 4.195806 2.134398 2.496945 15 C 3.941571 5.145200 3.534734 4.271347 4.815720 16 H 4.834275 5.637662 4.141548 4.569526 4.995888 17 C 3.535188 5.433065 3.940341 4.036270 4.457720 18 H 4.141459 6.165668 4.832979 4.108971 4.261961 19 C 2.689231 5.016502 3.512890 4.392322 5.011166 20 C 3.514724 4.475802 2.688881 4.752287 5.541438 21 O 2.724266 4.420786 2.722811 4.815925 5.634786 22 O 2.746933 5.468803 4.187739 4.850050 5.411903 23 O 4.189952 4.458257 2.747492 5.473301 6.342406 11 12 13 14 15 11 C 0.000000 12 H 1.099979 0.000000 13 H 2.134399 2.496945 0.000000 14 H 3.438731 4.312233 5.020220 0.000000 15 C 4.036394 4.457928 4.297526 5.023694 0.000000 16 H 4.109191 4.262235 4.295026 5.683301 1.090457 17 C 4.271522 4.816184 5.023884 4.297061 1.348891 18 H 4.569835 4.996658 5.683692 4.294013 2.216519 19 C 4.752264 5.541630 5.288491 4.069104 2.303915 20 C 4.392217 5.010950 4.068927 5.288970 1.497076 21 O 4.815755 5.634620 4.754560 4.755284 2.356476 22 O 5.473240 6.342629 6.160853 3.956344 3.505490 23 O 4.849858 5.411410 3.956089 6.161606 2.508823 16 17 18 19 20 16 H 0.000000 17 C 2.216519 0.000000 18 H 2.760683 1.090457 0.000000 19 C 3.379505 1.497076 2.268142 0.000000 20 C 2.268141 2.303915 3.379504 2.273563 0.000000 21 O 3.383405 2.356476 3.383404 1.409903 1.409905 22 O 4.566073 2.508823 2.929328 1.216941 3.403575 23 O 2.929328 3.505489 4.566073 3.403573 1.216940 21 22 23 21 O 0.000000 22 O 2.239901 0.000000 23 O 2.239902 4.443849 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0948151 0.6256735 0.5356414 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5401960212 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.947664714717E-01 A.U. after 12 cycles Convg = 0.3175D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.55D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-04 Max=9.50D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.23D-06 Max=4.80D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 10 RMS=1.07D-07 Max=9.49D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000756 0.000006898 -0.000037184 2 6 0.000152498 -0.000015346 0.000071697 3 6 0.000152881 0.000015169 0.000071958 4 6 0.000000899 -0.000007132 -0.000037193 5 1 -0.000015561 -0.000002204 -0.000008205 6 1 0.000011130 -0.000002083 -0.000014746 7 1 -0.000015558 0.000002213 -0.000008235 8 1 0.000011191 0.000002031 -0.000014754 9 6 0.000280558 0.000010405 0.000186047 10 1 0.000027927 -0.000002963 0.000029655 11 6 0.000280781 -0.000010501 0.000186148 12 1 0.000027950 0.000002988 0.000029697 13 1 0.000011972 0.000001079 0.000006171 14 1 0.000011914 -0.000001094 0.000006129 15 6 -0.000495340 -0.000013743 -0.000155560 16 1 -0.000071017 0.000015951 0.000003549 17 6 -0.000495275 0.000014138 -0.000155546 18 1 -0.000071019 -0.000015887 0.000003549 19 6 -0.000087424 -0.000003296 -0.000062933 20 6 -0.000087510 0.000003419 -0.000062953 21 8 0.000205654 -0.000000039 -0.000022035 22 8 0.000081357 -0.000035181 -0.000007620 23 8 0.000081237 0.000035179 -0.000007636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495340 RMS 0.000115735 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 15.13426 # 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 1.283734 0.761285 1.587155 2 6 0 2.060963 1.408219 0.504023 3 6 0 2.059584 -1.409320 0.505563 4 6 0 1.282703 -0.760441 1.587780 5 1 0 1.681526 1.130385 2.572632 6 1 0 0.218441 1.126136 1.517400 7 1 0 1.679470 -1.129254 2.573775 8 1 0 0.216954 -1.123927 1.517769 9 6 0 2.723071 0.722600 -0.441131 10 1 0 3.293750 1.228976 -1.233503 11 6 0 2.722429 -0.725382 -0.440292 12 1 0 3.292769 -1.233181 -1.231999 13 1 0 2.061368 -2.510641 0.524820 14 1 0 2.063743 2.509560 0.522017 15 6 0 -1.139696 -0.674399 -1.724090 16 1 0 -0.826698 -1.380529 -2.493844 17 6 0 -1.139169 0.674490 -1.724255 18 1 0 -0.825621 1.380186 -2.494182 19 6 0 -1.664640 1.137198 -0.400990 20 6 0 -1.665534 -1.136373 -0.400715 21 8 0 -1.973500 0.000629 0.374022 22 8 0 -1.864453 2.222473 0.112024 23 8 0 -1.866212 -2.221365 0.112560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481818 0.000000 3 C 2.546234 2.817539 0.000000 4 C 1.521727 2.546234 1.481817 0.000000 5 H 1.125006 2.121393 3.296332 2.168921 0.000000 6 H 1.128199 2.121648 3.292743 2.167206 1.803927 7 H 2.168908 3.296692 2.121420 1.125003 2.259640 8 H 2.167224 3.292387 2.121625 1.128203 2.887842 9 C 2.487394 1.342302 2.425185 2.896645 3.214634 10 H 3.494998 2.137964 3.392362 3.995214 4.134689 11 C 2.896647 2.425185 1.342302 2.487392 3.688504 12 H 3.995215 3.392361 2.137964 3.494997 4.760017 13 H 3.526864 3.918916 1.101492 2.190754 4.194626 14 H 2.190753 1.101492 3.918916 3.526866 2.500647 15 C 4.347245 4.421086 3.968230 4.104132 5.447785 16 H 5.069107 5.010280 4.162678 4.636134 6.185876 17 C 4.104075 3.967924 4.421127 4.346730 5.160174 18 H 4.635702 4.162017 5.010411 5.068504 5.658692 19 C 3.575883 3.843516 4.601785 4.030269 4.476528 20 C 4.031242 4.602203 3.843480 3.575966 5.018147 21 O 3.558070 4.274939 4.274461 3.557428 4.412420 22 O 3.771228 4.028096 5.361236 4.580417 4.452102 23 O 4.581789 5.361886 4.028118 3.771768 5.465586 6 7 8 9 10 6 H 0.000000 7 H 2.887441 0.000000 8 H 2.250064 1.803921 0.000000 9 C 3.204974 3.688918 3.677984 0.000000 10 H 4.127418 4.760516 4.751034 1.099976 0.000000 11 C 3.678402 3.214883 3.204722 1.447983 2.185202 12 H 4.751533 4.134906 4.127202 2.185202 2.462158 13 H 4.196159 2.500459 2.512128 3.438715 4.312216 14 H 2.511930 4.195038 4.195757 2.134383 2.496931 15 C 3.948889 5.160061 3.542911 4.303319 4.849635 16 H 4.844148 5.659044 4.153082 4.608432 5.037467 17 C 3.543362 5.447134 3.947669 4.070088 4.494337 18 H 4.152999 6.185221 4.842860 4.152187 4.310615 19 C 2.688185 5.016881 3.512081 4.407438 5.028632 20 C 3.513897 4.476236 2.687842 4.766263 5.557240 21 O 2.716374 4.411319 2.714935 4.821150 5.642420 22 O 2.741438 5.463852 4.184109 4.858083 5.422596 23 O 4.186301 4.452207 2.742000 5.480421 6.351531 11 12 13 14 15 11 C 0.000000 12 H 1.099976 0.000000 13 H 2.134384 2.496932 0.000000 14 H 3.438715 4.312214 5.020203 0.000000 15 C 4.070226 4.494567 4.321596 5.044265 0.000000 16 H 4.152420 4.310914 4.327865 5.708140 1.090462 17 C 4.303503 4.850114 5.044485 4.321095 1.348889 18 H 4.608746 5.038247 5.708557 4.326819 2.216530 19 C 4.766248 5.557443 5.295940 4.078745 2.303919 20 C 4.407346 5.028436 4.078606 5.296392 1.497079 21 O 4.820990 5.642267 4.754932 4.755625 2.356473 22 O 5.480364 6.351762 6.163184 3.959954 3.505489 23 O 4.857904 5.422124 3.959737 6.163915 2.508826 16 17 18 19 20 16 H 0.000000 17 C 2.216530 0.000000 18 H 2.760715 1.090462 0.000000 19 C 3.379516 1.497080 2.268138 0.000000 20 C 2.268137 2.303918 3.379516 2.273570 0.000000 21 O 3.383401 2.356472 3.383400 1.409903 1.409905 22 O 4.566082 2.508826 2.929322 1.216936 3.403574 23 O 2.929323 3.505489 4.566081 3.403572 1.216935 21 22 23 21 O 0.000000 22 O 2.239894 0.000000 23 O 2.239895 4.443838 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0948209 0.6228026 0.5335361 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2844852718 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.948415767754E-01 A.U. after 12 cycles Convg = 0.3180D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.43D-04 Max=9.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=4.74D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 10 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001075 0.000006979 -0.000037091 2 6 0.000140949 -0.000015640 0.000066074 3 6 0.000141322 0.000015461 0.000066324 4 6 -0.000000891 -0.000007223 -0.000037078 5 1 -0.000015041 -0.000002233 -0.000008696 6 1 0.000011145 -0.000002088 -0.000013898 7 1 -0.000015027 0.000002240 -0.000008714 8 1 0.000011201 0.000002028 -0.000013900 9 6 0.000259936 0.000010636 0.000176058 10 1 0.000025470 -0.000003021 0.000028599 11 6 0.000260171 -0.000010715 0.000176153 12 1 0.000025489 0.000003047 0.000028636 13 1 0.000011021 0.000001102 0.000005706 14 1 0.000010965 -0.000001118 0.000005665 15 6 -0.000466033 -0.000013906 -0.000137705 16 1 -0.000067324 0.000016116 0.000006114 17 6 -0.000465990 0.000014288 -0.000137702 18 1 -0.000067328 -0.000016050 0.000006110 19 6 -0.000079792 -0.000002985 -0.000059895 20 6 -0.000079880 0.000003114 -0.000059899 21 8 0.000197954 -0.000000039 -0.000029835 22 8 0.000081432 -0.000035826 -0.000010510 23 8 0.000081326 0.000035832 -0.000010517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466033 RMS 0.000108503 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 15.39980 # 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 1.283478 0.761279 1.585784 2 6 0 2.066811 1.408211 0.507071 3 6 0 2.065450 -1.409318 0.508620 4 6 0 1.282455 -0.760444 1.586410 5 1 0 1.675730 1.130369 2.573487 6 1 0 0.218562 1.126092 1.510138 7 1 0 1.673681 -1.129231 2.574630 8 1 0 0.217093 -1.123910 1.510504 9 6 0 2.734544 0.722595 -0.434113 10 1 0 3.309727 1.228969 -1.223221 11 6 0 2.733912 -0.725383 -0.433270 12 1 0 3.308762 -1.233178 -1.221706 13 1 0 2.066940 -2.510637 0.527744 14 1 0 2.069283 2.509549 0.524925 15 6 0 -1.158854 -0.674391 -1.732068 16 1 0 -0.854987 -1.380534 -2.505467 17 6 0 -1.158325 0.674497 -1.732232 18 1 0 -0.853906 1.380212 -2.505804 19 6 0 -1.668301 1.137204 -0.402916 20 6 0 -1.669197 -1.136374 -0.402641 21 8 0 -1.968113 0.000629 0.375630 22 8 0 -1.862060 2.222468 0.112427 23 8 0 -1.863823 -2.221359 0.112962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481807 0.000000 3 C 2.546223 2.817530 0.000000 4 C 1.521724 2.546223 1.481807 0.000000 5 H 1.125010 2.121371 3.296296 2.168907 0.000000 6 H 1.128209 2.121734 3.292771 2.167188 1.803903 7 H 2.168894 3.296659 2.121399 1.125007 2.259601 8 H 2.167206 3.292412 2.121711 1.128214 2.887789 9 C 2.487383 1.342298 2.425178 2.896634 3.214503 10 H 3.494986 2.137961 3.392352 3.995200 4.134569 11 C 2.896636 2.425178 1.342298 2.487381 3.688381 12 H 3.995201 3.392351 2.137961 3.494984 4.759899 13 H 3.526853 3.918902 1.101486 2.190745 4.194643 14 H 2.190744 1.101486 3.918903 3.526855 2.500726 15 C 4.362828 4.444760 3.994613 4.120642 5.461668 16 H 5.089079 5.038788 4.196963 4.657964 6.205234 17 C 4.120578 3.994287 4.444821 4.362322 5.174834 18 H 4.657530 4.196284 5.038936 5.088484 5.679849 19 C 3.579001 3.853905 4.610485 4.033045 4.476780 20 C 4.034007 4.610884 3.853892 3.579092 5.018366 21 O 3.551888 4.275416 4.274958 3.551256 4.402781 22 O 3.768324 4.031723 5.363971 4.578032 4.445836 23 O 4.579393 5.364605 4.031767 3.768871 5.460467 6 7 8 9 10 6 H 0.000000 7 H 2.887386 0.000000 8 H 2.250003 1.803897 0.000000 9 C 3.205166 3.688798 3.678136 0.000000 10 H 4.127606 4.760402 4.751177 1.099973 0.000000 11 C 3.678556 3.214755 3.204913 1.447978 2.185195 12 H 4.751680 4.134787 4.127389 2.185195 2.462147 13 H 4.196117 2.500536 2.512123 3.438700 4.312198 14 H 2.511924 4.195058 4.195712 2.134369 2.496918 15 C 3.956123 5.174725 3.550996 4.335297 4.883638 16 H 4.853943 5.680203 4.164521 4.647407 5.079222 17 C 3.551440 5.461022 3.954919 4.103884 4.531007 18 H 4.164440 6.204581 4.852670 4.195395 4.359328 19 C 2.687034 5.017106 3.511200 4.422434 5.045996 20 C 3.512992 4.476498 2.686703 4.780135 5.572960 21 O 2.708381 4.401687 2.706964 4.826169 5.649844 22 O 2.735805 5.458736 4.180400 4.865912 5.433082 23 O 4.182566 4.445953 2.736372 5.487362 6.360485 11 12 13 14 15 11 C 0.000000 12 H 1.099973 0.000000 13 H 2.134369 2.496919 0.000000 14 H 3.438699 4.312196 5.020187 0.000000 15 C 4.104035 4.531259 4.345606 5.064815 0.000000 16 H 4.195643 4.359651 4.360637 5.733007 1.090467 17 C 4.335491 4.884131 5.065067 4.345070 1.348888 18 H 4.647727 5.080012 5.733452 4.359559 2.216541 19 C 4.780129 5.573175 5.303291 4.088245 2.303922 20 C 4.422355 5.045822 4.088146 5.303712 1.497081 21 O 4.826018 5.649706 4.755128 4.755790 2.356468 22 O 5.487310 6.360724 6.165372 3.963335 3.505489 23 O 4.865746 5.432631 3.963159 6.166079 2.508829 16 17 18 19 20 16 H 0.000000 17 C 2.216542 0.000000 18 H 2.760746 1.090467 0.000000 19 C 3.379527 1.497082 2.268134 0.000000 20 C 2.268133 2.303922 3.379527 2.273578 0.000000 21 O 3.383397 2.356467 3.383396 1.409903 1.409905 22 O 4.566091 2.508830 2.929318 1.216930 3.403574 23 O 2.929318 3.505488 4.566090 3.403572 1.216930 21 22 23 21 O 0.000000 22 O 2.239887 0.000000 23 O 2.239888 4.443827 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0948951 0.6199841 0.5314502 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0355134087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949118281079E-01 A.U. after 11 cycles Convg = 0.9134D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.45D-04 Max=9.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.42D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001713 0.000006998 -0.000036134 2 6 0.000130626 -0.000015786 0.000061192 3 6 0.000130997 0.000015603 0.000061431 4 6 -0.000001495 -0.000007252 -0.000036104 5 1 -0.000014381 -0.000002240 -0.000009019 6 1 0.000011156 -0.000002077 -0.000012992 7 1 -0.000014355 0.000002246 -0.000009027 8 1 0.000011205 0.000002011 -0.000012989 9 6 0.000240622 0.000010757 0.000166434 10 1 0.000023167 -0.000003048 0.000027489 11 6 0.000240858 -0.000010820 0.000166517 12 1 0.000023181 0.000003076 0.000027519 13 1 0.000010177 0.000001115 0.000005301 14 1 0.000010126 -0.000001131 0.000005262 15 6 -0.000438746 -0.000014061 -0.000121392 16 1 -0.000063840 0.000016268 0.000008482 17 6 -0.000438727 0.000014430 -0.000121397 18 1 -0.000063848 -0.000016205 0.000008480 19 6 -0.000073098 -0.000002686 -0.000057313 20 6 -0.000073185 0.000002827 -0.000057301 21 8 0.000189991 -0.000000037 -0.000037316 22 8 0.000080679 -0.000036442 -0.000013565 23 8 0.000080602 0.000036455 -0.000013558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438746 RMS 0.000101800 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 15.66534 # 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 1.283194 0.761272 1.584384 2 6 0 2.072596 1.408202 0.510118 3 6 0 2.071254 -1.409317 0.511675 4 6 0 1.282182 -0.760448 1.585013 5 1 0 1.669907 1.130351 2.574277 6 1 0 0.218690 1.126050 1.502866 7 1 0 1.667872 -1.129206 2.575421 8 1 0 0.217239 -1.123899 1.503235 9 6 0 2.745932 0.722591 -0.427064 10 1 0 3.325598 1.228962 -1.212881 11 6 0 2.745309 -0.725383 -0.426216 12 1 0 3.324650 -1.233174 -1.211357 13 1 0 2.072445 -2.510633 0.530659 14 1 0 2.074754 2.509538 0.527824 15 6 0 -1.178099 -0.674383 -1.739899 16 1 0 -0.883444 -1.380538 -2.516850 17 6 0 -1.177570 0.674504 -1.740064 18 1 0 -0.882362 1.380238 -2.517188 19 6 0 -1.671910 1.137212 -0.404852 20 6 0 -1.672808 -1.136375 -0.404577 21 8 0 -1.962619 0.000629 0.377128 22 8 0 -1.859539 2.222464 0.112766 23 8 0 -1.861305 -2.221352 0.113302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481797 0.000000 3 C 2.546213 2.817520 0.000000 4 C 1.521720 2.546213 1.481796 0.000000 5 H 1.125013 2.121347 3.296259 2.168893 0.000000 6 H 1.128219 2.121822 3.292801 2.167173 1.803877 7 H 2.168879 3.296622 2.121374 1.125010 2.259558 8 H 2.167191 3.292441 2.121798 1.128223 2.887736 9 C 2.487372 1.342295 2.425171 2.896623 3.214366 10 H 3.494973 2.137958 3.392343 3.995186 4.134441 11 C 2.896625 2.425171 1.342295 2.487371 3.688251 12 H 3.995187 3.392342 2.137958 3.494972 4.759774 13 H 3.526842 3.918889 1.101480 2.190736 4.194660 14 H 2.190735 1.101480 3.918890 3.526844 2.500805 15 C 4.378347 4.468418 4.020946 4.137080 5.475428 16 H 5.108991 5.067325 4.231198 4.679714 6.224447 17 C 4.137009 4.020598 4.468500 4.377854 5.189360 18 H 4.679278 4.230501 5.067492 5.108408 5.700836 19 C 3.582043 3.864186 4.619102 4.035757 4.476941 20 C 4.036704 4.619480 3.864197 3.582144 5.018502 21 O 3.545609 4.275735 4.275298 3.544990 4.393060 22 O 3.765304 4.035170 5.366572 4.575553 4.439452 23 O 4.576899 5.367188 4.035235 3.765858 5.455252 6 7 8 9 10 6 H 0.000000 7 H 2.887331 0.000000 8 H 2.249949 1.803870 0.000000 9 C 3.205365 3.688670 3.678297 0.000000 10 H 4.127803 4.760278 4.751330 1.099970 0.000000 11 C 3.678719 3.214618 3.205111 1.447974 2.185187 12 H 4.751835 4.134660 4.127584 2.185187 2.462137 13 H 4.196076 2.500615 2.512115 3.438685 4.312180 14 H 2.511916 4.195076 4.195671 2.134355 2.496906 15 C 3.963345 5.189259 3.559066 4.367275 4.917698 16 H 4.863723 5.701194 4.175937 4.686441 5.121119 17 C 3.559499 5.474789 3.962163 4.137650 4.567698 18 H 4.175855 6.223798 4.862471 4.238588 4.408064 19 C 2.685867 5.017252 3.510314 4.437311 5.063241 20 C 3.512075 4.476671 2.685551 4.793905 5.588581 21 O 2.700364 4.391979 2.698974 4.830984 5.657046 22 O 2.730116 5.453530 4.176668 4.873541 5.443347 23 O 4.178800 4.439584 2.730689 5.494127 6.369254 11 12 13 14 15 11 C 0.000000 12 H 1.099970 0.000000 13 H 2.134355 2.496906 0.000000 14 H 3.438685 4.312178 5.020172 0.000000 15 C 4.137813 4.567970 4.369586 5.085368 0.000000 16 H 4.238848 4.408411 4.393371 5.757922 1.090472 17 C 4.367478 4.918206 5.085654 4.369013 1.348887 18 H 4.686769 5.121920 5.758396 4.392260 2.216552 19 C 4.793907 5.588809 5.310569 4.097640 2.303925 20 C 4.437245 5.063087 4.097581 5.310958 1.497083 21 O 4.830843 5.656921 4.755180 4.755808 2.356462 22 O 5.494082 6.369501 6.167442 3.966528 3.505488 23 O 4.873387 5.442917 3.966391 6.168121 2.508832 16 17 18 19 20 16 H 0.000000 17 C 2.216552 0.000000 18 H 2.760776 1.090472 0.000000 19 C 3.379538 1.497084 2.268129 0.000000 20 C 2.268129 2.303925 3.379537 2.273587 0.000000 21 O 3.383393 2.356461 3.383392 1.409903 1.409905 22 O 4.566100 2.508833 2.929314 1.216925 3.403574 23 O 2.929314 3.505488 4.566099 3.403572 1.216924 21 22 23 21 O 0.000000 22 O 2.239881 0.000000 23 O 2.239881 4.443817 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950337 0.6172081 0.5293781 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.7920713172 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949775587411E-01 A.U. after 11 cycles Convg = 0.9129D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=9.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.62D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.38D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001384 0.000006957 -0.000034468 2 6 0.000121384 -0.000015778 0.000056950 3 6 0.000121754 0.000015591 0.000057180 4 6 -0.000001151 -0.000007217 -0.000034421 5 1 -0.000013603 -0.000002231 -0.000009184 6 1 0.000011142 -0.000002051 -0.000012044 7 1 -0.000013566 0.000002230 -0.000009181 8 1 0.000011183 0.000001980 -0.000012034 9 6 0.000222596 0.000010771 0.000157159 10 1 0.000021026 -0.000003048 0.000026325 11 6 0.000222816 -0.000010820 0.000157226 12 1 0.000021044 0.000003077 0.000026354 13 1 0.000009425 0.000001116 0.000004943 14 1 0.000009371 -0.000001132 0.000004907 15 6 -0.000413328 -0.000014210 -0.000106482 16 1 -0.000060555 0.000016410 0.000010668 17 6 -0.000413289 0.000014564 -0.000106486 18 1 -0.000060561 -0.000016352 0.000010667 19 6 -0.000067210 -0.000002411 -0.000055101 20 6 -0.000067243 0.000002530 -0.000055098 21 8 0.000181796 -0.000000017 -0.000044461 22 8 0.000079210 -0.000037020 -0.000016722 23 8 0.000079145 0.000037060 -0.000016696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413328 RMS 0.000095578 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: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 15.93087 # 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 1.282924 0.761264 1.582986 2 6 0 2.078332 1.408194 0.513174 3 6 0 2.077010 -1.409317 0.514739 4 6 0 1.281924 -0.760453 1.583618 5 1 0 1.664124 1.130332 2.575024 6 1 0 0.218862 1.126009 1.495641 7 1 0 1.662106 -1.129179 2.576170 8 1 0 0.217432 -1.123893 1.496015 9 6 0 2.757223 0.722586 -0.419990 10 1 0 3.341332 1.228956 -1.202507 11 6 0 2.756611 -0.725384 -0.419137 12 1 0 3.340401 -1.233170 -1.200974 13 1 0 2.077899 -2.510630 0.533576 14 1 0 2.080173 2.509527 0.530725 15 6 0 -1.197440 -0.674374 -1.747589 16 1 0 -0.912075 -1.380541 -2.527997 17 6 0 -1.196910 0.674512 -1.747754 18 1 0 -0.910990 1.380263 -2.528335 19 6 0 -1.675481 1.137219 -0.406809 20 6 0 -1.676381 -1.136377 -0.406533 21 8 0 -1.957032 0.000629 0.378504 22 8 0 -1.856907 2.222460 0.113029 23 8 0 -1.858676 -2.221346 0.113566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481786 0.000000 3 C 2.546202 2.817511 0.000000 4 C 1.521717 2.546202 1.481786 0.000000 5 H 1.125017 2.121321 3.296220 2.168877 0.000000 6 H 1.128227 2.121910 3.292835 2.167159 1.803848 7 H 2.168864 3.296583 2.121348 1.125014 2.259513 8 H 2.167177 3.292475 2.121886 1.128232 2.887682 9 C 2.487362 1.342291 2.425164 2.896612 3.214223 10 H 3.494961 2.137956 3.392334 3.995172 4.134307 11 C 2.896614 2.425164 1.342291 2.487360 3.688117 12 H 3.995173 3.392333 2.137956 3.494959 4.759643 13 H 3.526831 3.918877 1.101475 2.190727 4.194678 14 H 2.190726 1.101474 3.918877 3.526833 2.500886 15 C 4.393859 4.492084 4.047258 4.153504 5.489125 16 H 5.128892 5.095909 4.265408 4.701438 6.243565 17 C 4.153424 4.046886 4.492190 4.393379 5.203815 18 H 4.700998 4.264692 5.096097 5.128323 5.721708 19 C 3.585078 3.874391 4.627665 4.038465 4.477090 20 C 4.039395 4.628020 3.874427 3.585190 5.018628 21 O 3.539302 4.275926 4.275513 3.538698 4.383343 22 O 3.762234 4.038471 5.369067 4.573036 4.433037 23 O 4.574365 5.369663 4.038559 3.762796 5.450013 6 7 8 9 10 6 H 0.000000 7 H 2.887277 0.000000 8 H 2.249903 1.803842 0.000000 9 C 3.205569 3.688536 3.678465 0.000000 10 H 4.128005 4.760147 4.751492 1.099966 0.000000 11 C 3.678886 3.214476 3.205315 1.447971 2.185180 12 H 4.751996 4.134526 4.127787 2.185180 2.462127 13 H 4.196038 2.500696 2.512104 3.438671 4.312163 14 H 2.511905 4.195093 4.195632 2.134341 2.496893 15 C 3.970621 5.203724 3.567197 4.399247 4.951791 16 H 4.873548 5.722072 4.187401 4.725525 5.163126 17 C 3.567614 5.488496 3.969466 4.171383 4.604383 18 H 4.187314 6.242923 4.872322 4.281757 4.456788 19 C 2.684767 5.017391 3.509485 4.452074 5.080351 20 C 3.511211 4.476836 2.684469 4.807574 5.604089 21 O 2.692395 4.382278 2.691036 4.835599 5.664013 22 O 2.724451 5.448302 4.172962 4.880976 5.453382 23 O 4.175054 4.433187 2.725031 5.500722 6.377830 11 12 13 14 15 11 C 0.000000 12 H 1.099966 0.000000 13 H 2.134342 2.496893 0.000000 14 H 3.438670 4.312161 5.020158 0.000000 15 C 4.171559 4.604676 4.393563 5.105946 0.000000 16 H 4.282029 4.457158 4.426091 5.782902 1.090477 17 C 4.399461 4.952313 5.106268 4.392951 1.348886 18 H 4.725861 5.163937 5.783408 4.424946 2.216563 19 C 4.807586 5.604330 5.317800 4.106962 2.303928 20 C 4.452021 5.080217 4.106945 5.318154 1.497085 21 O 4.835469 5.663904 4.755118 4.755709 2.356456 22 O 5.500684 6.378086 6.169416 3.969568 3.505488 23 O 4.880835 5.452972 3.969474 6.170066 2.508835 16 17 18 19 20 16 H 0.000000 17 C 2.216563 0.000000 18 H 2.760804 1.090477 0.000000 19 C 3.379548 1.497085 2.268125 0.000000 20 C 2.268124 2.303928 3.379547 2.273596 0.000000 21 O 3.383388 2.356455 3.383387 1.409902 1.409904 22 O 4.566108 2.508835 2.929310 1.216920 3.403574 23 O 2.929311 3.505487 4.566107 3.403573 1.216919 21 22 23 21 O 0.000000 22 O 2.239874 0.000000 23 O 2.239875 4.443806 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0952331 0.6144652 0.5273141 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5529802898 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950390752685E-01 A.U. after 11 cycles Convg = 0.9204D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=9.70D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.54D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.33D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000343 0.000006855 -0.000032253 2 6 0.000113108 -0.000015631 0.000053270 3 6 0.000113476 0.000015440 0.000053492 4 6 -0.000000093 -0.000007127 -0.000032199 5 1 -0.000012743 -0.000002201 -0.000009204 6 1 0.000011087 -0.000002010 -0.000011083 7 1 -0.000012700 0.000002198 -0.000009193 8 1 0.000011122 0.000001934 -0.000011070 9 6 0.000205782 0.000010692 0.000148209 10 1 0.000019049 -0.000003017 0.000025118 11 6 0.000205996 -0.000010726 0.000148258 12 1 0.000019065 0.000003047 0.000025143 13 1 0.000008763 0.000001106 0.000004636 14 1 0.000008711 -0.000001123 0.000004601 15 6 -0.000389558 -0.000014352 -0.000092830 16 1 -0.000057441 0.000016545 0.000012692 17 6 -0.000389532 0.000014692 -0.000092840 18 1 -0.000057449 -0.000016488 0.000012690 19 6 -0.000062052 -0.000002153 -0.000053227 20 6 -0.000062072 0.000002277 -0.000053211 21 8 0.000173544 -0.000000011 -0.000051237 22 8 0.000077162 -0.000037556 -0.000019901 23 8 0.000077119 0.000037610 -0.000019859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389558 RMS 0.000089802 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 16.19641 # 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 1.282706 0.761256 1.581620 2 6 0 2.084035 1.408185 0.516250 3 6 0 2.082735 -1.409317 0.517824 4 6 0 1.281720 -0.760458 1.582256 5 1 0 1.658439 1.130312 2.575750 6 1 0 0.219114 1.125969 1.488512 7 1 0 1.656441 -1.129152 2.576898 8 1 0 0.217707 -1.123892 1.488894 9 6 0 2.768409 0.722582 -0.412899 10 1 0 3.356901 1.228951 -1.192120 11 6 0 2.767807 -0.725385 -0.412041 12 1 0 3.355987 -1.233166 -1.190579 13 1 0 2.083323 -2.510627 0.536509 14 1 0 2.085559 2.509516 0.533642 15 6 0 -1.216881 -0.674366 -1.755142 16 1 0 -0.940881 -1.380543 -2.538907 17 6 0 -1.216350 0.674520 -1.755307 18 1 0 -0.939795 1.380287 -2.539247 19 6 0 -1.679027 1.137227 -0.408794 20 6 0 -1.679928 -1.136378 -0.408517 21 8 0 -1.951369 0.000630 0.379749 22 8 0 -1.854182 2.222456 0.113203 23 8 0 -1.855953 -2.221339 0.113743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481776 0.000000 3 C 2.546192 2.817502 0.000000 4 C 1.521714 2.546192 1.481775 0.000000 5 H 1.125021 2.121293 3.296179 2.168861 0.000000 6 H 1.128235 2.121997 3.292870 2.167147 1.803819 7 H 2.168847 3.296542 2.121321 1.125018 2.259465 8 H 2.167165 3.292511 2.121973 1.128239 2.887629 9 C 2.487351 1.342288 2.425157 2.896601 3.214078 10 H 3.494948 2.137953 3.392325 3.995158 4.134169 11 C 2.896603 2.425157 1.342288 2.487349 3.687981 12 H 3.995159 3.392323 2.137953 3.494946 4.759509 13 H 3.526820 3.918865 1.101469 2.190718 4.194695 14 H 2.190717 1.101469 3.918865 3.526822 2.500967 15 C 4.409413 4.515782 4.073573 4.169969 5.502813 16 H 5.148824 5.124559 4.299615 4.723182 6.262633 17 C 4.169879 4.073178 4.515912 4.408950 5.218258 18 H 4.722738 4.298882 5.124769 5.148271 5.742517 19 C 3.588170 3.884554 4.636201 4.041226 4.477301 20 C 4.042136 4.636530 3.884615 3.588293 5.018807 21 O 3.533028 4.276018 4.275629 3.532441 4.373708 22 O 3.759178 4.041662 5.371480 4.570533 4.426671 23 O 4.571840 5.372054 4.041773 3.759747 5.444814 6 7 8 9 10 6 H 0.000000 7 H 2.887225 0.000000 8 H 2.249862 1.803812 0.000000 9 C 3.205775 3.688398 3.678636 0.000000 10 H 4.128209 4.760012 4.751657 1.099963 0.000000 11 C 3.679056 3.214330 3.205522 1.447967 2.185173 12 H 4.752159 4.134387 4.127991 2.185173 2.462117 13 H 4.196000 2.500777 2.512089 3.438657 4.312146 14 H 2.511890 4.195109 4.195596 2.134328 2.496881 15 C 3.978012 5.218178 3.575456 4.431209 4.985889 16 H 4.883472 5.742887 4.198973 4.764649 5.205212 17 C 3.575854 5.502197 3.976889 4.205077 4.641035 18 H 4.198880 6.262002 4.882278 4.324893 4.505469 19 C 2.683810 5.017587 3.508772 4.466725 5.097311 20 C 3.510455 4.477066 2.683532 4.821146 5.619471 21 O 2.684537 4.372662 2.683215 4.840021 5.670739 22 O 2.718881 5.443119 4.169328 4.888225 5.463177 23 O 4.171375 4.426841 2.719466 5.507154 6.386206 11 12 13 14 15 11 C 0.000000 12 H 1.099963 0.000000 13 H 2.134328 2.496881 0.000000 14 H 3.438657 4.312144 5.020144 0.000000 15 C 4.205266 4.641348 4.417563 5.126572 0.000000 16 H 4.325178 4.505861 4.458821 5.807965 1.090482 17 C 4.431434 4.986427 5.126931 4.416911 1.348886 18 H 4.764994 5.206033 5.808505 4.457642 2.216573 19 C 4.821168 5.619725 5.325008 4.116244 2.303931 20 C 4.466685 5.097198 4.116271 5.325325 1.497085 21 O 4.839902 5.670644 4.754968 4.755521 2.356448 22 O 5.507125 6.386472 6.171321 3.972496 3.505488 23 O 4.888096 5.462789 3.972444 6.171938 2.508838 16 17 18 19 20 16 H 0.000000 17 C 2.216573 0.000000 18 H 2.760830 1.090482 0.000000 19 C 3.379557 1.497086 2.268120 0.000000 20 C 2.268120 2.303931 3.379557 2.273605 0.000000 21 O 3.383382 2.356448 3.383381 1.409902 1.409904 22 O 4.566116 2.508838 2.929308 1.216915 3.403575 23 O 2.929308 3.505487 4.566115 3.403574 1.216914 21 22 23 21 O 0.000000 22 O 2.239867 0.000000 23 O 2.239868 4.443795 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0954899 0.6117470 0.5252532 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.3171517164 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950966614295E-01 A.U. after 11 cycles Convg = 0.9008D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.53D-04 Max=9.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.49D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.27D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001183 0.000006703 -0.000029662 2 6 0.000105661 -0.000015350 0.000050081 3 6 0.000106018 0.000015156 0.000050288 4 6 0.000001437 -0.000006985 -0.000029606 5 1 -0.000011837 -0.000002155 -0.000009103 6 1 0.000010988 -0.000001958 -0.000010131 7 1 -0.000011789 0.000002147 -0.000009086 8 1 0.000011018 0.000001881 -0.000010116 9 6 0.000190149 0.000010504 0.000139569 10 1 0.000017234 -0.000002961 0.000023875 11 6 0.000190368 -0.000010526 0.000139613 12 1 0.000017250 0.000002993 0.000023899 13 1 0.000008172 0.000001087 0.000004366 14 1 0.000008122 -0.000001105 0.000004334 15 6 -0.000367313 -0.000014481 -0.000080311 16 1 -0.000054486 0.000016668 0.000014558 17 6 -0.000367285 0.000014807 -0.000080324 18 1 -0.000054497 -0.000016616 0.000014557 19 6 -0.000057499 -0.000001935 -0.000051607 20 6 -0.000057517 0.000002064 -0.000051578 21 8 0.000165321 -0.000000002 -0.000057599 22 8 0.000074654 -0.000038038 -0.000023039 23 8 0.000074649 0.000038103 -0.000022979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367313 RMS 0.000084437 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 16.46195 # 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 1.282572 0.761247 1.580311 2 6 0 2.089718 1.408176 0.519356 3 6 0 2.088440 -1.409317 0.520939 4 6 0 1.281600 -0.760464 1.580951 5 1 0 1.652902 1.130291 2.576475 6 1 0 0.219475 1.125930 1.481522 7 1 0 1.650927 -1.129126 2.577625 8 1 0 0.218093 -1.123895 1.481911 9 6 0 2.779482 0.722578 -0.405798 10 1 0 3.372282 1.228946 -1.181742 11 6 0 2.778891 -0.725385 -0.404935 12 1 0 3.371386 -1.233161 -1.180192 13 1 0 2.088730 -2.510625 0.539469 14 1 0 2.090927 2.509504 0.536587 15 6 0 -1.236428 -0.674357 -1.762560 16 1 0 -0.969863 -1.380545 -2.549582 17 6 0 -1.235896 0.674528 -1.762727 18 1 0 -0.968776 1.380311 -2.549924 19 6 0 -1.682557 1.137236 -0.410816 20 6 0 -1.683459 -1.136379 -0.410538 21 8 0 -1.945640 0.000631 0.380853 22 8 0 -1.851379 2.222453 0.113277 23 8 0 -1.853152 -2.221331 0.113820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481765 0.000000 3 C 2.546181 2.817494 0.000000 4 C 1.521711 2.546181 1.481765 0.000000 5 H 1.125024 2.121265 3.296138 2.168845 0.000000 6 H 1.128241 2.122083 3.292906 2.167136 1.803789 7 H 2.168831 3.296500 2.121293 1.125022 2.259417 8 H 2.167154 3.292549 2.122058 1.128245 2.887577 9 C 2.487341 1.342285 2.425151 2.896590 3.213933 10 H 3.494935 2.137950 3.392316 3.995144 4.134029 11 C 2.896592 2.425151 1.342285 2.487339 3.687844 12 H 3.995145 3.392315 2.137950 3.494934 4.759374 13 H 3.526810 3.918853 1.101464 2.190709 4.194712 14 H 2.190708 1.101464 3.918853 3.526811 2.501048 15 C 4.425055 4.539530 4.099913 4.186520 5.516539 16 H 5.168825 5.153289 4.333838 4.744986 6.281692 17 C 4.186419 4.099494 4.539687 4.424610 5.232738 18 H 4.744539 4.333087 5.153522 5.168291 5.763303 19 C 3.591371 3.894700 4.644731 4.044086 4.477638 20 C 4.044972 4.645032 3.894787 3.591505 5.019097 21 O 3.526839 4.276036 4.275674 3.526270 4.364217 22 O 3.756190 4.044774 5.373836 4.568087 4.420424 23 O 4.569369 5.374384 4.044906 3.756764 5.439711 6 7 8 9 10 6 H 0.000000 7 H 2.887174 0.000000 8 H 2.249826 1.803782 0.000000 9 C 3.205979 3.688259 3.678807 0.000000 10 H 4.128411 4.759875 4.751823 1.099959 0.000000 11 C 3.679225 3.214184 3.205727 1.447964 2.185166 12 H 4.752323 4.134247 4.128195 2.185166 2.462107 13 H 4.195964 2.500858 2.512071 3.438643 4.312130 14 H 2.511874 4.195124 4.195561 2.134315 2.496869 15 C 3.985569 5.232671 3.583896 4.463156 5.019972 16 H 4.893541 5.763680 4.210706 4.803803 5.247348 17 C 3.584274 5.515938 3.984481 4.238729 4.677631 18 H 4.210606 6.281072 4.892381 4.367988 4.554077 19 C 2.683057 5.017897 3.508219 4.481267 5.114112 20 C 3.509856 4.477421 2.682800 4.834623 5.634717 21 O 2.676844 4.363193 2.675561 4.844255 5.677214 22 O 2.713465 5.438036 4.165803 4.895297 5.472730 23 O 4.167799 4.420613 2.714055 5.513429 6.394377 11 12 13 14 15 11 C 0.000000 12 H 1.099959 0.000000 13 H 2.134315 2.496869 0.000000 14 H 3.438643 4.312128 5.020130 0.000000 15 C 4.238931 4.677966 4.441610 5.147265 0.000000 16 H 4.368284 4.554492 4.491583 5.833126 1.090487 17 C 4.463392 5.020525 5.147664 4.440916 1.348886 18 H 4.804158 5.248181 5.833701 4.490368 2.216583 19 C 4.834657 5.634985 5.332217 4.125515 2.303934 20 C 4.481240 5.114019 4.125588 5.332494 1.497086 21 O 4.844147 5.677136 4.754757 4.755268 2.356440 22 O 5.513410 6.394654 6.173178 3.975345 3.505487 23 O 4.895179 5.472362 3.975337 6.173758 2.508840 16 17 18 19 20 16 H 0.000000 17 C 2.216583 0.000000 18 H 2.760856 1.090487 0.000000 19 C 3.379567 1.497086 2.268116 0.000000 20 C 2.268115 2.303934 3.379566 2.273615 0.000000 21 O 3.383376 2.356440 3.383375 1.409902 1.409904 22 O 4.566123 2.508840 2.929305 1.216910 3.403576 23 O 2.929306 3.505486 4.566122 3.403574 1.216909 21 22 23 21 O 0.000000 22 O 2.239860 0.000000 23 O 2.239861 4.443784 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0958014 0.6090462 0.5231911 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0836536360 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951505812719E-01 A.U. after 11 cycles Convg = 0.9702D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.55D-04 Max=9.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.42D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.43D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.21D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002965 0.000006513 -0.000026863 2 6 0.000098900 -0.000014965 0.000047274 3 6 0.000099252 0.000014769 0.000047469 4 6 0.000003215 -0.000006806 -0.000026811 5 1 -0.000010915 -0.000002096 -0.000008909 6 1 0.000010843 -0.000001896 -0.000009206 7 1 -0.000010867 0.000002083 -0.000008889 8 1 0.000010869 0.000001819 -0.000009193 9 6 0.000175666 0.000010246 0.000131273 10 1 0.000015581 -0.000002886 0.000022620 11 6 0.000175881 -0.000010260 0.000131306 12 1 0.000015597 0.000002919 0.000022642 13 1 0.000007645 0.000001060 0.000004130 14 1 0.000007594 -0.000001078 0.000004098 15 6 -0.000346442 -0.000014601 -0.000068808 16 1 -0.000051681 0.000016781 0.000016286 17 6 -0.000346418 0.000014912 -0.000068828 18 1 -0.000051691 -0.000016733 0.000016286 19 6 -0.000053451 -0.000001747 -0.000050181 20 6 -0.000053453 0.000001869 -0.000050149 21 8 0.000157220 0.000000010 -0.000063535 22 8 0.000071832 -0.000038475 -0.000026044 23 8 0.000071856 0.000038561 -0.000025968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346442 RMS 0.000079455 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 16.72749 # 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 1.282545 0.761236 1.579079 2 6 0 2.095392 1.408167 0.522500 3 6 0 2.094138 -1.409318 0.524091 4 6 0 1.281588 -0.760471 1.579722 5 1 0 1.647549 1.130268 2.577215 6 1 0 0.219967 1.125892 1.474701 7 1 0 1.645597 -1.129100 2.578367 8 1 0 0.218610 -1.123901 1.475098 9 6 0 2.790437 0.722574 -0.398693 10 1 0 3.387459 1.228942 -1.171390 11 6 0 2.789858 -0.725386 -0.397826 12 1 0 3.386582 -1.233155 -1.169832 13 1 0 2.094136 -2.510623 0.542464 14 1 0 2.096291 2.509492 0.539567 15 6 0 -1.256081 -0.674349 -1.769847 16 1 0 -0.999019 -1.380545 -2.560022 17 6 0 -1.255550 0.674537 -1.770014 18 1 0 -0.997932 1.380334 -2.560365 19 6 0 -1.686081 1.137245 -0.412881 20 6 0 -1.686982 -1.136379 -0.412600 21 8 0 -1.939856 0.000633 0.381809 22 8 0 -1.848513 2.222449 0.113241 23 8 0 -1.850285 -2.221323 0.113789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481755 0.000000 3 C 2.546171 2.817485 0.000000 4 C 1.521708 2.546171 1.481754 0.000000 5 H 1.125028 2.121237 3.296097 2.168828 0.000000 6 H 1.128247 2.122165 3.292942 2.167126 1.803759 7 H 2.168814 3.296457 2.121264 1.125025 2.259369 8 H 2.167144 3.292586 2.122141 1.128251 2.887526 9 C 2.487330 1.342282 2.425145 2.896580 3.213788 10 H 3.494923 2.137947 3.392307 3.995131 4.133891 11 C 2.896582 2.425145 1.342282 2.487329 3.687708 12 H 3.995131 3.392306 2.137947 3.494921 4.759240 13 H 3.526799 3.918841 1.101458 2.190700 4.194728 14 H 2.190700 1.101458 3.918841 3.526801 2.501127 15 C 4.440814 4.563343 4.126294 4.203189 5.530340 16 H 5.188923 5.182107 4.368089 4.766880 6.300771 17 C 4.203078 4.125851 4.563527 4.440389 5.247292 18 H 4.766430 4.367320 5.182367 5.188408 5.784102 19 C 3.594722 3.904852 4.653273 4.047079 4.478148 20 C 4.047941 4.653545 3.904966 3.594867 5.019541 21 O 3.520773 4.275999 4.275665 3.520224 4.354923 22 O 3.753311 4.047831 5.376154 4.565733 4.414349 23 O 4.566986 5.376673 4.047985 3.753889 5.434748 6 7 8 9 10 6 H 0.000000 7 H 2.887125 0.000000 8 H 2.249793 1.803753 0.000000 9 C 3.206179 3.688122 3.678975 0.000000 10 H 4.128610 4.759739 4.751986 1.099956 0.000000 11 C 3.679392 3.214038 3.205928 1.447960 2.185160 12 H 4.752484 4.134108 4.128394 2.185160 2.462098 13 H 4.195928 2.500939 2.512051 3.438630 4.312113 14 H 2.511855 4.195138 4.195527 2.134302 2.496857 15 C 3.993329 5.247238 3.592559 4.495082 5.054021 16 H 4.903788 5.784485 4.222639 4.842978 5.289510 17 C 3.592917 5.529754 3.992277 4.272334 4.714154 18 H 4.222532 6.300165 4.902665 4.411032 4.602589 19 C 2.682557 5.018363 3.507861 4.495705 5.130745 20 C 3.509449 4.477949 2.682320 4.848008 5.649819 21 O 2.669355 4.353922 2.668113 4.848304 5.683436 22 O 2.708250 5.433096 4.162416 4.902199 5.482037 23 O 4.164358 4.414555 2.708842 5.519554 6.402341 11 12 13 14 15 11 C 0.000000 12 H 1.099956 0.000000 13 H 2.134302 2.496857 0.000000 14 H 3.438630 4.312112 5.020117 0.000000 15 C 4.272548 4.714510 4.465718 5.168040 0.000000 16 H 4.411339 4.603026 4.524390 5.858394 1.090491 17 C 4.495332 5.054591 5.168481 4.464982 1.348886 18 H 4.843344 5.290356 5.859008 4.523139 2.216592 19 C 4.848056 5.650104 5.339444 4.134798 2.303937 20 C 4.495690 5.130674 4.134918 5.339678 1.497086 21 O 4.848208 5.683375 4.754503 4.754970 2.356432 22 O 5.519547 6.402632 6.175005 3.978143 3.505486 23 O 4.902092 5.481691 3.978180 6.175546 2.508842 16 17 18 19 20 16 H 0.000000 17 C 2.216593 0.000000 18 H 2.760880 1.090491 0.000000 19 C 3.379576 1.497086 2.268111 0.000000 20 C 2.268111 2.303937 3.379575 2.273624 0.000000 21 O 3.383370 2.356431 3.383369 1.409901 1.409903 22 O 4.566130 2.508843 2.929304 1.216905 3.403576 23 O 2.929304 3.505486 4.566130 3.403575 1.216905 21 22 23 21 O 0.000000 22 O 2.239853 0.000000 23 O 2.239854 4.443773 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0961658 0.6063573 0.5211245 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.8517549286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952010814524E-01 A.U. after 11 cycles Convg = 0.9138D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.57D-04 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.37D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004814 0.000006297 -0.000024019 2 6 0.000092716 -0.000014498 0.000044771 3 6 0.000093050 0.000014300 0.000044950 4 6 0.000005056 -0.000006603 -0.000023976 5 1 -0.000010009 -0.000002028 -0.000008647 6 1 0.000010655 -0.000001830 -0.000008325 7 1 -0.000009962 0.000002012 -0.000008628 8 1 0.000010681 0.000001755 -0.000008313 9 6 0.000162281 0.000009922 0.000123338 10 1 0.000014083 -0.000002793 0.000021373 11 6 0.000162506 -0.000009926 0.000123372 12 1 0.000014098 0.000002827 0.000021394 13 1 0.000007168 0.000001027 0.000003917 14 1 0.000007118 -0.000001045 0.000003886 15 6 -0.000326827 -0.000014711 -0.000058212 16 1 -0.000049011 0.000016886 0.000017883 17 6 -0.000326803 0.000015008 -0.000058236 18 1 -0.000049024 -0.000016842 0.000017884 19 6 -0.000049807 -0.000001597 -0.000048884 20 6 -0.000049799 0.000001715 -0.000048843 21 8 0.000149327 0.000000020 -0.000069026 22 8 0.000068815 -0.000038857 -0.000028875 23 8 0.000068872 0.000038960 -0.000028785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326827 RMS 0.000074830 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 16.99303 # 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 1.282643 0.761226 1.577936 2 6 0 2.101065 1.408157 0.525685 3 6 0 2.099836 -1.409319 0.527285 4 6 0 1.281701 -0.760479 1.578583 5 1 0 1.642406 1.130245 2.577982 6 1 0 0.220603 1.125854 1.468071 7 1 0 1.640477 -1.129075 2.579136 8 1 0 0.219271 -1.123908 1.468475 9 6 0 2.801272 0.722571 -0.391590 10 1 0 3.402421 1.228938 -1.161075 11 6 0 2.800705 -0.725386 -0.390718 12 1 0 3.401564 -1.233150 -1.159510 13 1 0 2.099548 -2.510621 0.545501 14 1 0 2.101659 2.509480 0.542588 15 6 0 -1.275842 -0.674340 -1.777001 16 1 0 -1.028346 -1.380546 -2.570222 17 6 0 -1.275310 0.674546 -1.777170 18 1 0 -1.027258 1.380356 -2.570569 19 6 0 -1.689603 1.137254 -0.414992 20 6 0 -1.690504 -1.136379 -0.414709 21 8 0 -1.934022 0.000635 0.382614 22 8 0 -1.845593 2.222446 0.113090 23 8 0 -1.847364 -2.221314 0.113643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481745 0.000000 3 C 2.546161 2.817476 0.000000 4 C 1.521705 2.546161 1.481744 0.000000 5 H 1.125032 2.121208 3.296056 2.168812 0.000000 6 H 1.128252 2.122245 3.292977 2.167117 1.803731 7 H 2.168798 3.296415 2.121235 1.125029 2.259322 8 H 2.167134 3.292622 2.122221 1.128256 2.887478 9 C 2.487320 1.342279 2.425139 2.896570 3.213647 10 H 3.494910 2.137945 3.392298 3.995117 4.133756 11 C 2.896572 2.425139 1.342279 2.487319 3.687574 12 H 3.995118 3.392297 2.137945 3.494909 4.759108 13 H 3.526789 3.918829 1.101453 2.190692 4.194743 14 H 2.190691 1.101453 3.918829 3.526791 2.501206 15 C 4.456713 4.587227 4.152725 4.219998 5.544237 16 H 5.209133 5.211018 4.402374 4.788881 6.319888 17 C 4.219878 4.152257 4.587441 4.456308 5.261946 18 H 4.788430 4.401587 5.211305 5.208640 5.804932 19 C 3.598250 3.915026 4.661841 4.050232 4.478865 20 C 4.051066 4.662081 3.915166 3.598404 5.020167 21 O 3.514858 4.275923 4.275618 3.514329 4.345860 22 O 3.750573 4.050853 5.378446 4.563494 4.408484 23 O 4.564717 5.378934 4.051028 3.751151 5.429955 6 7 8 9 10 6 H 0.000000 7 H 2.887077 0.000000 8 H 2.249763 1.803724 0.000000 9 C 3.206374 3.687988 3.679138 0.000000 10 H 4.128802 4.759606 4.752143 1.099952 0.000000 11 C 3.679554 3.213897 3.206123 1.447957 2.185153 12 H 4.752640 4.133973 4.128586 2.185153 2.462088 13 H 4.195894 2.501018 2.512031 3.438617 4.312097 14 H 2.511835 4.195152 4.195494 2.134290 2.496846 15 C 4.001317 5.261903 3.601470 4.526983 5.088022 16 H 4.914237 5.805320 4.234795 4.882162 5.331678 17 C 3.601809 5.543669 4.000303 4.305886 4.750588 18 H 4.234684 6.319298 4.913151 4.454017 4.650984 19 C 2.682339 5.019013 3.507721 4.510041 5.147208 20 C 3.509258 4.478682 2.682122 4.861305 5.664775 21 O 2.662094 4.344882 2.660895 4.852174 5.689405 22 O 2.703268 5.428330 4.159185 4.908939 5.491103 23 O 4.161069 4.408705 2.703859 5.525535 6.410100 11 12 13 14 15 11 C 0.000000 12 H 1.099952 0.000000 13 H 2.134290 2.496846 0.000000 14 H 3.438617 4.312095 5.020103 0.000000 15 C 4.306114 4.750967 4.489899 5.188903 0.000000 16 H 4.454335 4.651444 4.557249 5.883776 1.090496 17 C 4.527246 5.088610 5.189389 4.489118 1.348886 18 H 4.882541 5.332538 5.884430 4.555962 2.216602 19 C 4.861367 5.665077 5.346700 4.144109 2.303940 20 C 4.510039 5.147159 4.144278 5.346888 1.497085 21 O 4.852091 5.689362 4.754222 4.754642 2.356422 22 O 5.525543 6.410406 6.176815 3.980912 3.505486 23 O 4.908842 5.490777 3.980994 6.177313 2.508844 16 17 18 19 20 16 H 0.000000 17 C 2.216602 0.000000 18 H 2.760902 1.090496 0.000000 19 C 3.379584 1.497086 2.268107 0.000000 20 C 2.268107 2.303939 3.379584 2.273633 0.000000 21 O 3.383363 2.356422 3.383362 1.409900 1.409902 22 O 4.566137 2.508845 2.929303 1.216900 3.403576 23 O 2.929303 3.505485 4.566136 3.403575 1.216900 21 22 23 21 O 0.000000 22 O 2.239846 0.000000 23 O 2.239846 4.443761 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0965821 0.6036767 0.5190513 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.6209415673 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952483926597E-01 A.U. after 11 cycles Convg = 0.9511D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.59D-04 Max=9.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.26D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.31D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006579 0.000006064 -0.000021253 2 6 0.000087014 -0.000013984 0.000042486 3 6 0.000087347 0.000013789 0.000042661 4 6 0.000006807 -0.000006381 -0.000021220 5 1 -0.000009142 -0.000001956 -0.000008347 6 1 0.000010434 -0.000001759 -0.000007504 7 1 -0.000009100 0.000001937 -0.000008330 8 1 0.000010460 0.000001688 -0.000007495 9 6 0.000149950 0.000009568 0.000115804 10 1 0.000012724 -0.000002692 0.000020154 11 6 0.000150164 -0.000009565 0.000115827 12 1 0.000012738 0.000002727 0.000020176 13 1 0.000006729 0.000000990 0.000003723 14 1 0.000006681 -0.000001008 0.000003695 15 6 -0.000308350 -0.000014809 -0.000048428 16 1 -0.000046469 0.000016980 0.000019362 17 6 -0.000308344 0.000015090 -0.000048462 18 1 -0.000046482 -0.000016939 0.000019365 19 6 -0.000046501 -0.000001475 -0.000047702 20 6 -0.000046476 0.000001589 -0.000047647 21 8 0.000141712 0.000000027 -0.000074036 22 8 0.000065722 -0.000039197 -0.000031466 23 8 0.000065801 0.000039319 -0.000031364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308350 RMS 0.000070539 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 17.25857 # 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 1.282872 0.761214 1.576891 2 6 0 2.106741 1.408147 0.528915 3 6 0 2.105538 -1.409320 0.530523 4 6 0 1.281945 -0.760489 1.577541 5 1 0 1.637485 1.130221 2.578783 6 1 0 0.221388 1.125815 1.461644 7 1 0 1.635577 -1.129053 2.579939 8 1 0 0.220082 -1.123918 1.462053 9 6 0 2.811986 0.722568 -0.384493 10 1 0 3.417164 1.228935 -1.150809 11 6 0 2.811433 -0.725387 -0.383617 12 1 0 3.416328 -1.233143 -1.149235 13 1 0 2.104974 -2.510620 0.548582 14 1 0 2.107039 2.509468 0.545655 15 6 0 -1.295706 -0.674332 -1.784020 16 1 0 -1.057836 -1.380545 -2.580180 17 6 0 -1.295175 0.674555 -1.784192 18 1 0 -1.056750 1.380378 -2.580531 19 6 0 -1.693128 1.137263 -0.417151 20 6 0 -1.694027 -1.136379 -0.416864 21 8 0 -1.928144 0.000637 0.383264 22 8 0 -1.842628 2.222443 0.112819 23 8 0 -1.844396 -2.221305 0.113379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481735 0.000000 3 C 2.546151 2.817468 0.000000 4 C 1.521703 2.546151 1.481734 0.000000 5 H 1.125035 2.121180 3.296015 2.168796 0.000000 6 H 1.128256 2.122322 3.293011 2.167107 1.803704 7 H 2.168782 3.296374 2.121207 1.125032 2.259275 8 H 2.167125 3.292655 2.122297 1.128260 2.887431 9 C 2.487311 1.342276 2.425133 2.896561 3.213510 10 H 3.494898 2.137942 3.392289 3.995104 4.133626 11 C 2.896562 2.425133 1.342276 2.487309 3.687445 12 H 3.995105 3.392288 2.137942 3.494897 4.758981 13 H 3.526779 3.918817 1.101448 2.190683 4.194757 14 H 2.190683 1.101448 3.918817 3.526781 2.501282 15 C 4.472760 4.611185 4.179208 4.236957 5.558244 16 H 5.229463 5.240021 4.436692 4.810997 6.339054 17 C 4.236828 4.178714 4.611430 4.472376 5.276711 18 H 4.810546 4.435888 5.240338 5.228994 5.825805 19 C 3.601971 3.925229 4.670443 4.053556 4.479805 20 C 4.054362 4.670648 3.925396 3.602132 5.020991 21 O 3.509109 4.275815 4.275541 3.508601 4.337047 22 O 3.747993 4.053854 5.380725 4.561387 4.402853 23 O 4.562575 5.381177 4.054048 3.748568 5.425351 6 7 8 9 10 6 H 0.000000 7 H 2.887031 0.000000 8 H 2.249734 1.803698 0.000000 9 C 3.206561 3.687859 3.679295 0.000000 10 H 4.128986 4.759479 4.752293 1.099948 0.000000 11 C 3.679710 3.213760 3.206310 1.447954 2.185146 12 H 4.752791 4.133842 4.128770 2.185146 2.462079 13 H 4.195860 2.501094 2.512009 3.438604 4.312081 14 H 2.511814 4.195167 4.195460 2.134277 2.496834 15 C 4.009544 5.276679 3.610641 4.558853 5.121964 16 H 4.924896 5.826196 4.247185 4.921346 5.373836 17 C 3.610963 5.557693 4.008567 4.339382 4.786925 18 H 4.247072 6.338480 4.923849 4.496935 4.699250 19 C 2.682420 5.019863 3.507808 4.524278 5.163500 20 C 3.509293 4.479638 2.682219 4.874514 5.679582 21 O 2.655074 4.336092 2.653919 4.855869 5.695121 22 O 2.698534 5.423756 4.156120 4.915525 5.499929 23 O 4.157944 4.403084 2.699120 5.531379 6.417658 11 12 13 14 15 11 C 0.000000 12 H 1.099948 0.000000 13 H 2.134277 2.496834 0.000000 14 H 3.438604 4.312079 5.020089 0.000000 15 C 4.339623 4.787326 4.514157 5.209860 0.000000 16 H 4.497262 4.699732 4.590162 5.909271 1.090500 17 C 4.559131 5.122572 5.210392 4.513331 1.348886 18 H 4.921739 5.374713 5.909968 4.588840 2.216611 19 C 4.874593 5.679904 5.353996 4.153458 2.303942 20 C 4.524289 5.163474 4.153677 5.354134 1.497085 21 O 4.855801 5.695098 4.753923 4.754293 2.356412 22 O 5.531404 6.417981 6.178619 3.983667 3.505485 23 O 4.915437 5.499625 3.983796 6.179070 2.508846 16 17 18 19 20 16 H 0.000000 17 C 2.216611 0.000000 18 H 2.760924 1.090500 0.000000 19 C 3.379593 1.497085 2.268103 0.000000 20 C 2.268103 2.303942 3.379592 2.273642 0.000000 21 O 3.383356 2.356412 3.383355 1.409899 1.409901 22 O 4.566143 2.508847 2.929302 1.216895 3.403576 23 O 2.929302 3.505484 4.566143 3.403575 1.216895 21 22 23 21 O 0.000000 22 O 2.239838 0.000000 23 O 2.239839 4.443748 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970502 0.6010024 0.5169702 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.3909099006 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952927304613E-01 A.U. after 11 cycles Convg = 0.9500D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=9.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.24D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.06D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008156 0.000005832 -0.000018667 2 6 0.000081720 -0.000013449 0.000040372 3 6 0.000082040 0.000013252 0.000040540 4 6 0.000008367 -0.000006159 -0.000018645 5 1 -0.000008334 -0.000001882 -0.000008033 6 1 0.000010189 -0.000001690 -0.000006747 7 1 -0.000008296 0.000001860 -0.000008021 8 1 0.000010218 0.000001623 -0.000006740 9 6 0.000138598 0.000009185 0.000108679 10 1 0.000011498 -0.000002586 0.000018984 11 6 0.000138818 -0.000009176 0.000108700 12 1 0.000011512 0.000002623 0.000019007 13 1 0.000006323 0.000000951 0.000003542 14 1 0.000006276 -0.000000970 0.000003514 15 6 -0.000290939 -0.000014894 -0.000039378 16 1 -0.000044045 0.000017065 0.000020732 17 6 -0.000290935 0.000015162 -0.000039415 18 1 -0.000044063 -0.000017030 0.000020737 19 6 -0.000043458 -0.000001382 -0.000046544 20 6 -0.000043429 0.000001488 -0.000046490 21 8 0.000134419 0.000000039 -0.000078604 22 8 0.000062625 -0.000039493 -0.000033819 23 8 0.000062738 0.000039631 -0.000033703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290939 RMS 0.000066561 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: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 17.52411 # 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 1.283233 0.761201 1.575947 2 6 0 2.112422 1.408136 0.532190 3 6 0 2.111246 -1.409322 0.533806 4 6 0 1.282322 -0.760499 1.576599 5 1 0 1.632787 1.130196 2.579624 6 1 0 0.222323 1.125777 1.455421 7 1 0 1.630899 -1.129033 2.580781 8 1 0 0.221042 -1.123929 1.455831 9 6 0 2.822582 0.722564 -0.377405 10 1 0 3.431689 1.228932 -1.140595 11 6 0 2.822042 -0.725387 -0.376525 12 1 0 3.430877 -1.233137 -1.139013 13 1 0 2.110415 -2.510619 0.551710 14 1 0 2.112432 2.509455 0.548769 15 6 0 -1.315671 -0.674323 -1.790903 16 1 0 -1.087485 -1.380544 -2.589891 17 6 0 -1.315141 0.674564 -1.791077 18 1 0 -1.086402 1.380400 -2.590247 19 6 0 -1.696656 1.137273 -0.419359 20 6 0 -1.697553 -1.136378 -0.419068 21 8 0 -1.922223 0.000640 0.383758 22 8 0 -1.839623 2.222440 0.112426 23 8 0 -1.841386 -2.221294 0.112994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481725 0.000000 3 C 2.546141 2.817459 0.000000 4 C 1.521701 2.546141 1.481724 0.000000 5 H 1.125039 2.121152 3.295974 2.168781 0.000000 6 H 1.128261 2.122394 3.293043 2.167099 1.803679 7 H 2.168767 3.296334 2.121180 1.125036 2.259230 8 H 2.167116 3.292687 2.122370 1.128264 2.887388 9 C 2.487302 1.342274 2.425127 2.896552 3.213378 10 H 3.494887 2.137940 3.392281 3.995092 4.133501 11 C 2.896553 2.425127 1.342274 2.487301 3.687320 12 H 3.995092 3.392280 2.137940 3.494885 4.758858 13 H 3.526769 3.918805 1.101443 2.190675 4.194770 14 H 2.190675 1.101443 3.918805 3.526771 2.501357 15 C 4.488954 4.635215 4.205741 4.254064 5.572360 16 H 5.249913 5.269111 4.471039 4.833226 6.358268 17 C 4.253928 4.205221 4.635493 4.488592 5.291588 18 H 4.832778 4.470218 5.269460 5.249467 5.846721 19 C 3.605886 3.935465 4.679080 4.057055 4.480975 20 C 4.057829 4.679247 3.935660 3.606054 5.022019 21 O 3.503529 4.275680 4.275439 3.503043 4.328489 22 O 3.745577 4.056840 5.382994 4.559415 4.397464 23 O 4.560565 5.383409 4.057054 3.746146 5.420943 6 7 8 9 10 6 H 0.000000 7 H 2.886986 0.000000 8 H 2.249706 1.803673 0.000000 9 C 3.206739 3.687735 3.679443 0.000000 10 H 4.129161 4.759358 4.752435 1.099945 0.000000 11 C 3.679860 3.213629 3.206488 1.447952 2.185140 12 H 4.752934 4.133718 4.128944 2.185140 2.462069 13 H 4.195827 2.501168 2.511987 3.438592 4.312065 14 H 2.511791 4.195181 4.195425 2.134265 2.496823 15 C 4.018010 5.291565 3.620071 4.590687 5.155842 16 H 4.935766 5.847112 4.259808 4.960522 5.415972 17 C 3.620378 5.571827 4.017069 4.372816 4.823157 18 H 4.259697 6.357712 4.934756 4.539776 4.747375 19 C 2.682799 5.020917 3.508124 4.538420 5.179624 20 C 3.509555 4.480819 2.682612 4.887640 5.694244 21 O 2.648296 4.327557 2.647184 4.859394 5.700590 22 O 2.694054 5.419380 4.153223 4.921962 5.508525 23 O 4.154984 4.397700 2.694630 5.537092 6.425019 11 12 13 14 15 11 C 0.000000 12 H 1.099945 0.000000 13 H 2.134265 2.496823 0.000000 14 H 3.438592 4.312063 5.020075 0.000000 15 C 4.373070 4.823583 4.538490 5.230907 0.000000 16 H 4.540113 4.747881 4.623126 5.934875 1.090504 17 C 4.590981 5.156472 5.231490 4.537616 1.348887 18 H 4.960931 5.416868 5.935618 4.621766 2.216619 19 C 4.887736 5.694588 5.361332 4.162849 2.303945 20 C 4.538443 5.179622 4.163121 5.361417 1.497084 21 O 4.859341 5.700589 4.753610 4.753927 2.356402 22 O 5.537136 6.425362 6.180423 3.986416 3.505484 23 O 4.921883 5.508242 3.986592 6.180822 2.508848 16 17 18 19 20 16 H 0.000000 17 C 2.216619 0.000000 18 H 2.760944 1.090504 0.000000 19 C 3.379601 1.497084 2.268100 0.000000 20 C 2.268099 2.303944 3.379600 2.273651 0.000000 21 O 3.383348 2.356401 3.383347 1.409897 1.409899 22 O 4.566149 2.508848 2.929302 1.216890 3.403576 23 O 2.929303 3.505483 4.566148 3.403574 1.216890 21 22 23 21 O 0.000000 22 O 2.239830 0.000000 23 O 2.239830 4.443734 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0975707 0.5983336 0.5148811 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.1615394002 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953342958339E-01 A.U. after 11 cycles Convg = 0.9590D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.64D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.09D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.16D-07 Max=9.31D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009484 0.000005602 -0.000016320 2 6 0.000076779 -0.000012918 0.000038368 3 6 0.000077097 0.000012724 0.000038537 4 6 0.000009679 -0.000005941 -0.000016314 5 1 -0.000007595 -0.000001811 -0.000007722 6 1 0.000009931 -0.000001623 -0.000006059 7 1 -0.000007564 0.000001787 -0.000007716 8 1 0.000009965 0.000001560 -0.000006055 9 6 0.000128165 0.000008818 0.000101988 10 1 0.000010385 -0.000002481 0.000017873 11 6 0.000128379 -0.000008803 0.000102005 12 1 0.000010398 0.000002519 0.000017899 13 1 0.000005948 0.000000913 0.000003373 14 1 0.000005902 -0.000000932 0.000003347 15 6 -0.000274506 -0.000014977 -0.000030985 16 1 -0.000041733 0.000017145 0.000022003 17 6 -0.000274509 0.000015231 -0.000031028 18 1 -0.000041751 -0.000017115 0.000022011 19 6 -0.000040643 -0.000001315 -0.000045451 20 6 -0.000040612 0.000001414 -0.000045390 21 8 0.000127475 0.000000047 -0.000082708 22 8 0.000059594 -0.000039754 -0.000035888 23 8 0.000059733 0.000039909 -0.000035768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274509 RMS 0.000062874 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: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 17.78965 # 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 1.283724 0.761188 1.575100 2 6 0 2.118109 1.408125 0.535508 3 6 0 2.116962 -1.409324 0.537132 4 6 0 1.282827 -0.760510 1.575754 5 1 0 1.628305 1.130170 2.580503 6 1 0 0.223402 1.125738 1.449396 7 1 0 1.626435 -1.129016 2.581661 8 1 0 0.222146 -1.123940 1.449805 9 6 0 2.833061 0.722561 -0.370328 10 1 0 3.446002 1.228930 -1.130436 11 6 0 2.832536 -0.725387 -0.369442 12 1 0 3.445216 -1.233130 -1.128844 13 1 0 2.115874 -2.510619 0.554885 14 1 0 2.117839 2.509441 0.551928 15 6 0 -1.335732 -0.674314 -1.797644 16 1 0 -1.117284 -1.380543 -2.599349 17 6 0 -1.335204 0.674573 -1.797821 18 1 0 -1.116204 1.380420 -2.599710 19 6 0 -1.700187 1.137282 -0.421613 20 6 0 -1.701082 -1.136377 -0.421317 21 8 0 -1.916260 0.000644 0.384098 22 8 0 -1.836581 2.222437 0.111910 23 8 0 -1.838337 -2.221283 0.112488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481715 0.000000 3 C 2.546132 2.817450 0.000000 4 C 1.521699 2.546132 1.481714 0.000000 5 H 1.125042 2.121126 3.295934 2.168766 0.000000 6 H 1.128264 2.122463 3.293074 2.167090 1.803656 7 H 2.168752 3.296297 2.121153 1.125039 2.259187 8 H 2.167108 3.292715 2.122438 1.128268 2.887348 9 C 2.487294 1.342271 2.425122 2.896543 3.213252 10 H 3.494876 2.137938 3.392272 3.995080 4.133382 11 C 2.896545 2.425122 1.342271 2.487292 3.687200 12 H 3.995080 3.392272 2.137938 3.494874 4.758740 13 H 3.526760 3.918792 1.101438 2.190667 4.194782 14 H 2.190667 1.101438 3.918793 3.526761 2.501430 15 C 4.505288 4.659310 4.232318 4.271311 5.586578 16 H 5.270472 5.298279 4.505406 4.855559 6.377523 17 C 4.271169 4.231771 4.659623 4.504948 5.306569 18 H 4.855115 4.504568 5.298662 5.270051 5.867671 19 C 3.609991 3.945735 4.687753 4.060722 4.482367 20 C 4.061465 4.687880 3.945958 3.610163 5.023244 21 O 3.498116 4.275519 4.275314 3.497650 4.320182 22 O 3.743323 4.059816 5.385257 4.557577 4.392315 23 O 4.558687 5.385630 4.060048 3.743884 5.416728 6 7 8 9 10 6 H 0.000000 7 H 2.886943 0.000000 8 H 2.249678 1.803650 0.000000 9 C 3.206909 3.687618 3.679583 0.000000 10 H 4.129326 4.759244 4.752567 1.099941 0.000000 11 C 3.680003 3.213504 3.206656 1.447949 2.185133 12 H 4.753069 4.133601 4.129108 2.185133 2.462060 13 H 4.195794 2.501240 2.511965 3.438579 4.312049 14 H 2.511768 4.195196 4.195390 2.134253 2.496812 15 C 4.026705 5.306553 3.629748 4.622480 5.189651 16 H 4.946839 5.868059 4.272652 4.999680 5.458079 17 C 3.630044 5.586063 4.025799 4.406185 4.859284 18 H 4.272549 6.376986 4.945864 4.582534 4.795356 19 C 2.683469 5.022169 3.508660 4.552468 5.195584 20 C 3.510038 4.482220 2.683292 4.900683 5.708765 21 O 2.641752 4.319271 2.640682 4.862754 5.705817 22 O 2.689822 5.415199 4.150488 4.928258 5.516897 23 O 4.152185 4.392551 2.690384 5.542679 6.432190 11 12 13 14 15 11 C 0.000000 12 H 1.099941 0.000000 13 H 2.134253 2.496812 0.000000 14 H 3.438579 4.312048 5.020061 0.000000 15 C 4.406453 4.859736 4.562893 5.252042 0.000000 16 H 4.582880 4.795886 4.656133 5.960582 1.090508 17 C 4.622793 5.190306 5.252677 4.561969 1.348888 18 H 5.000107 5.458996 5.961374 4.654734 2.216628 19 C 4.900800 5.709133 5.368711 4.172281 2.303947 20 C 4.552504 5.195607 4.172609 5.368738 1.497083 21 O 4.862717 5.705841 4.753285 4.753545 2.356391 22 O 5.542744 6.432556 6.182228 3.989163 3.505483 23 O 4.928186 5.516637 3.989388 6.182571 2.508850 16 17 18 19 20 16 H 0.000000 17 C 2.216628 0.000000 18 H 2.760963 1.090508 0.000000 19 C 3.379608 1.497084 2.268096 0.000000 20 C 2.268096 2.303947 3.379608 2.273660 0.000000 21 O 3.383340 2.356390 3.383339 1.409895 1.409897 22 O 4.566155 2.508850 2.929304 1.216885 3.403574 23 O 2.929304 3.505482 4.566154 3.403573 1.216884 21 22 23 21 O 0.000000 22 O 2.239821 0.000000 23 O 2.239822 4.443720 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981451 0.5956709 0.5127843 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.9328476326 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953732756022E-01 A.U. after 12 cycles Convg = 0.3399D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.66D-04 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.01D-06 Max=4.00D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.09D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.92D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=9.97D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010545 0.000005387 -0.000014245 2 6 0.000072146 -0.000012407 0.000036449 3 6 0.000072443 0.000012217 0.000036612 4 6 0.000010723 -0.000005729 -0.000014250 5 1 -0.000006929 -0.000001742 -0.000007428 6 1 0.000009668 -0.000001560 -0.000005440 7 1 -0.000006904 0.000001715 -0.000007432 8 1 0.000009708 0.000001503 -0.000005439 9 6 0.000118586 0.000008460 0.000095734 10 1 0.000009376 -0.000002380 0.000016834 11 6 0.000118813 -0.000008447 0.000095754 12 1 0.000009392 0.000002423 0.000016863 13 1 0.000005589 0.000000877 0.000003209 14 1 0.000005543 -0.000000895 0.000003181 15 6 -0.000258975 -0.000015048 -0.000023188 16 1 -0.000039530 0.000017219 0.000023184 17 6 -0.000258996 0.000015290 -0.000023242 18 1 -0.000039553 -0.000017192 0.000023193 19 6 -0.000038017 -0.000001268 -0.000044351 20 6 -0.000037953 0.000001349 -0.000044300 21 8 0.000120837 0.000000052 -0.000086417 22 8 0.000056673 -0.000039984 -0.000037711 23 8 0.000056814 0.000040162 -0.000037569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258996 RMS 0.000059458 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: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 18.05518 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001421 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050418 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04496 -18.05518 2 -0.04492 -17.78965 3 -0.04487 -17.52411 4 -0.04483 -17.25857 5 -0.04478 -16.99303 6 -0.04473 -16.72749 7 -0.04468 -16.46195 8 -0.04462 -16.19641 9 -0.04456 -15.93087 10 -0.04449 -15.66534 11 -0.04442 -15.39980 12 -0.04435 -15.13426 13 -0.04427 -14.86872 14 -0.04418 -14.60318 15 -0.04409 -14.33765 16 -0.04399 -14.07211 17 -0.04389 -13.80658 18 -0.04377 -13.54105 19 -0.04365 -13.27551 20 -0.04352 -13.00998 21 -0.04338 -12.74444 22 -0.04323 -12.47891 23 -0.04307 -12.21338 24 -0.04290 -11.94784 25 -0.04272 -11.68231 26 -0.04253 -11.41678 27 -0.04232 -11.15124 28 -0.04210 -10.88571 29 -0.04187 -10.62018 30 -0.04162 -10.35464 31 -0.04136 -10.08911 32 -0.04109 -9.82358 33 -0.04080 -9.55805 34 -0.04050 -9.29252 35 -0.04019 -9.02700 36 -0.03986 -8.76148 37 -0.03951 -8.49595 38 -0.03915 -8.23043 39 -0.03877 -7.96492 40 -0.03836 -7.69940 41 -0.03794 -7.43389 42 -0.03749 -7.16837 43 -0.03702 -6.90286 44 -0.03651 -6.63735 45 -0.03598 -6.37183 46 -0.03540 -6.10631 47 -0.03478 -5.84080 48 -0.03412 -5.57528 49 -0.03341 -5.30976 50 -0.03264 -5.04424 51 -0.03181 -4.77872 52 -0.03092 -4.51320 53 -0.02996 -4.24768 54 -0.02891 -3.98217 55 -0.02778 -3.71665 56 -0.02654 -3.45114 57 -0.02518 -3.18563 58 -0.02368 -2.92011 59 -0.02204 -2.65460 60 -0.02022 -2.38909 61 -0.01821 -2.12358 62 -0.01600 -1.85809 63 -0.01358 -1.59263 64 -0.01096 -1.32719 65 -0.00819 -1.06176 66 -0.00538 -0.79634 67 -0.00278 -0.53091 68 -0.00080 -0.26549 69 0.00000 0.00000 70 -0.00092 0.26553 71 -0.00375 0.53100 72 -0.00826 0.79649 73 -0.01407 1.06198 74 -0.02085 1.32747 75 -0.02837 1.59296 76 -0.03648 1.85847 77 -0.04504 2.12398 78 -0.05393 2.38950 79 -0.06297 2.65502 80 -0.07195 2.92054 81 -0.08059 3.18606 82 -0.08857 3.45156 83 -0.09549 3.71701 84 -0.10099 3.98228 85 -0.10478 4.24682 86 -0.10695 4.50872 87 -0.10809 4.76892 88 -0.10872 5.03112 89 -0.10909 5.29320 90 -0.10931 5.55618 91 -0.10944 5.82126 92 -0.10949 6.08643 -------------------------------------------------------------------------- Total number of points: 91 Total number of gradient calculations: 92 Total number of Hessian calculations: 92 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283724 0.761188 1.575100 2 6 0 2.118109 1.408125 0.535508 3 6 0 2.116962 -1.409324 0.537132 4 6 0 1.282827 -0.760510 1.575754 5 1 0 1.628305 1.130170 2.580503 6 1 0 0.223402 1.125738 1.449396 7 1 0 1.626435 -1.129016 2.581661 8 1 0 0.222146 -1.123940 1.449805 9 6 0 2.833061 0.722561 -0.370328 10 1 0 3.446002 1.228930 -1.130436 11 6 0 2.832536 -0.725387 -0.369442 12 1 0 3.445216 -1.233130 -1.128844 13 1 0 2.115874 -2.510619 0.554885 14 1 0 2.117839 2.509441 0.551928 15 6 0 -1.335732 -0.674314 -1.797644 16 1 0 -1.117284 -1.380543 -2.599349 17 6 0 -1.335204 0.674573 -1.797821 18 1 0 -1.116204 1.380420 -2.599710 19 6 0 -1.700187 1.137282 -0.421613 20 6 0 -1.701082 -1.136377 -0.421317 21 8 0 -1.916260 0.000644 0.384098 22 8 0 -1.836581 2.222437 0.111910 23 8 0 -1.838337 -2.221283 0.112488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481715 0.000000 3 C 2.546132 2.817450 0.000000 4 C 1.521699 2.546132 1.481714 0.000000 5 H 1.125042 2.121126 3.295934 2.168766 0.000000 6 H 1.128264 2.122463 3.293074 2.167090 1.803656 7 H 2.168752 3.296297 2.121153 1.125039 2.259187 8 H 2.167108 3.292715 2.122438 1.128268 2.887348 9 C 2.487294 1.342271 2.425122 2.896543 3.213252 10 H 3.494876 2.137938 3.392272 3.995080 4.133382 11 C 2.896545 2.425122 1.342271 2.487292 3.687200 12 H 3.995080 3.392272 2.137938 3.494874 4.758740 13 H 3.526760 3.918792 1.101438 2.190667 4.194782 14 H 2.190667 1.101438 3.918793 3.526761 2.501430 15 C 4.505288 4.659310 4.232318 4.271311 5.586578 16 H 5.270472 5.298279 4.505406 4.855559 6.377523 17 C 4.271169 4.231771 4.659623 4.504948 5.306569 18 H 4.855115 4.504568 5.298662 5.270051 5.867671 19 C 3.609991 3.945735 4.687753 4.060722 4.482367 20 C 4.061465 4.687880 3.945958 3.610163 5.023244 21 O 3.498116 4.275519 4.275314 3.497650 4.320182 22 O 3.743323 4.059816 5.385257 4.557577 4.392315 23 O 4.558687 5.385630 4.060048 3.743884 5.416728 6 7 8 9 10 6 H 0.000000 7 H 2.886943 0.000000 8 H 2.249678 1.803650 0.000000 9 C 3.206909 3.687618 3.679583 0.000000 10 H 4.129326 4.759244 4.752567 1.099941 0.000000 11 C 3.680003 3.213504 3.206656 1.447949 2.185133 12 H 4.753069 4.133601 4.129108 2.185133 2.462060 13 H 4.195794 2.501240 2.511965 3.438579 4.312049 14 H 2.511768 4.195196 4.195390 2.134253 2.496812 15 C 4.026705 5.306553 3.629748 4.622480 5.189651 16 H 4.946839 5.868059 4.272652 4.999680 5.458079 17 C 3.630044 5.586063 4.025799 4.406185 4.859284 18 H 4.272549 6.376986 4.945864 4.582534 4.795356 19 C 2.683469 5.022169 3.508660 4.552468 5.195584 20 C 3.510038 4.482220 2.683292 4.900683 5.708765 21 O 2.641752 4.319271 2.640682 4.862754 5.705817 22 O 2.689822 5.415199 4.150488 4.928258 5.516897 23 O 4.152185 4.392551 2.690384 5.542679 6.432190 11 12 13 14 15 11 C 0.000000 12 H 1.099941 0.000000 13 H 2.134253 2.496812 0.000000 14 H 3.438579 4.312048 5.020061 0.000000 15 C 4.406453 4.859736 4.562893 5.252042 0.000000 16 H 4.582880 4.795886 4.656133 5.960582 1.090508 17 C 4.622793 5.190306 5.252677 4.561969 1.348888 18 H 5.000107 5.458996 5.961374 4.654734 2.216628 19 C 4.900800 5.709133 5.368711 4.172281 2.303947 20 C 4.552504 5.195607 4.172609 5.368738 1.497083 21 O 4.862717 5.705841 4.753285 4.753545 2.356391 22 O 5.542744 6.432556 6.182228 3.989163 3.505483 23 O 4.928186 5.516637 3.989388 6.182571 2.508850 16 17 18 19 20 16 H 0.000000 17 C 2.216628 0.000000 18 H 2.760963 1.090508 0.000000 19 C 3.379608 1.497084 2.268096 0.000000 20 C 2.268096 2.303947 3.379608 2.273660 0.000000 21 O 3.383340 2.356390 3.383339 1.409895 1.409897 22 O 4.566155 2.508850 2.929304 1.216885 3.403574 23 O 2.929304 3.505482 4.566154 3.403573 1.216884 21 22 23 21 O 0.000000 22 O 2.239821 0.000000 23 O 2.239822 4.443720 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981451 0.5956709 0.5127843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.56076 -1.46358 -1.42021 -1.39336 -1.27975 Alpha occ. eigenvalues -- -1.16161 -1.16035 -0.98976 -0.88050 -0.84944 Alpha occ. eigenvalues -- -0.84015 -0.83372 -0.69344 -0.65862 -0.65295 Alpha occ. eigenvalues -- -0.63954 -0.61227 -0.60968 -0.57267 -0.57206 Alpha occ. eigenvalues -- -0.56761 -0.56392 -0.55299 -0.51576 -0.49136 Alpha occ. eigenvalues -- -0.47629 -0.45677 -0.45146 -0.44261 -0.43952 Alpha occ. eigenvalues -- -0.43199 -0.42382 -0.42084 -0.32363 Alpha virt. eigenvalues -- -0.05748 0.01323 0.03592 0.03639 0.04540 Alpha virt. eigenvalues -- 0.06477 0.07870 0.08275 0.12154 0.12791 Alpha virt. eigenvalues -- 0.13561 0.13925 0.14041 0.14740 0.15448 Alpha virt. eigenvalues -- 0.15955 0.16190 0.17278 0.17689 0.17820 Alpha virt. eigenvalues -- 0.18125 0.18776 0.19192 0.20842 0.21104 Alpha virt. eigenvalues -- 0.21149 0.21157 0.22267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135785 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153815 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135783 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.906773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906274 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.906771 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.906280 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148699 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874151 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148705 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874148 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.875073 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.875077 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148409 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808751 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148410 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808751 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.684743 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.684746 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257739 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228646 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228640 Mulliken atomic charges: 1 1 C -0.135785 2 C -0.153828 3 C -0.153815 4 C -0.135783 5 H 0.093227 6 H 0.093726 7 H 0.093229 8 H 0.093720 9 C -0.148699 10 H 0.125849 11 C -0.148705 12 H 0.125852 13 H 0.124927 14 H 0.124923 15 C -0.148409 16 H 0.191249 17 C -0.148410 18 H 0.191249 19 C 0.315257 20 C 0.315254 21 O -0.257739 22 O -0.228646 23 O -0.228640 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051167 2 C -0.028905 3 C -0.028888 4 C 0.051165 9 C -0.022850 11 C -0.022853 15 C 0.042840 17 C 0.042839 19 C 0.315257 20 C 0.315254 21 O -0.257739 22 O -0.228646 23 O -0.228640 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.062744 2 C -0.097967 3 C -0.097944 4 C -0.062738 5 H 0.042799 6 H 0.045369 7 H 0.042806 8 H 0.045351 9 C -0.128355 10 H 0.108434 11 C -0.128384 12 H 0.108438 13 H 0.102545 14 H 0.102540 15 C -0.213491 16 H 0.199667 17 C -0.213493 18 H 0.199666 19 C 1.084188 20 C 1.084208 21 O -0.830862 22 O -0.665001 23 O -0.664991 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025425 2 C 0.004574 3 C 0.004601 4 C 0.025419 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.019921 10 H 0.000000 11 C -0.019946 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.013824 16 H 0.000000 17 C -0.013827 18 H 0.000000 19 C 1.084188 20 C 1.084208 21 O -0.830862 22 O -0.665001 23 O -0.664991 Sum of APT charges= 0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8019 Y= -0.0007 Z= -3.9402 Tot= 4.0210 N-N= 4.419328476326D+02 E-N=-7.866477357306D+02 KE=-4.660269706470D+01 Exact polarizability: 49.641 0.022 130.371 -24.830 -0.001 80.988 Approx polarizability: 36.235 0.021 113.753 -21.743 0.000 62.886 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010545 0.000005387 -0.000014245 2 6 0.000072146 -0.000012407 0.000036449 3 6 0.000072443 0.000012217 0.000036612 4 6 0.000010723 -0.000005729 -0.000014250 5 1 -0.000006929 -0.000001742 -0.000007428 6 1 0.000009668 -0.000001560 -0.000005440 7 1 -0.000006904 0.000001715 -0.000007432 8 1 0.000009708 0.000001503 -0.000005439 9 6 0.000118586 0.000008460 0.000095734 10 1 0.000009376 -0.000002380 0.000016834 11 6 0.000118813 -0.000008447 0.000095754 12 1 0.000009392 0.000002423 0.000016863 13 1 0.000005589 0.000000877 0.000003209 14 1 0.000005543 -0.000000895 0.000003181 15 6 -0.000258975 -0.000015048 -0.000023188 16 1 -0.000039530 0.000017219 0.000023184 17 6 -0.000258996 0.000015290 -0.000023242 18 1 -0.000039553 -0.000017192 0.000023193 19 6 -0.000038017 -0.000001268 -0.000044351 20 6 -0.000037953 0.000001349 -0.000044300 21 8 0.000120837 0.000000052 -0.000086417 22 8 0.000056673 -0.000039984 -0.000037711 23 8 0.000056814 0.000040162 -0.000037569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258996 RMS 0.000059458 This type of calculation cannot be archived. MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 4 minutes 16.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 14:46:24 2013.