Entering Link 1 = C:\G09W\l1.exe PID= 4808. 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 2\diels_alder_nummer2_mal_AM1_IRC150_REV0FOR.chk ---------------------------------- # irc=(maxpoints=150,calcall) ram1 ---------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=150,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ---------------------------------------------------------------- diels alder NUMER2 mal 321G HF freze AM1 OPTFREQ IRC REV0FOR 150 ---------------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.40219 -0.76049 -0.51595 C 1.30414 -1.35709 0.29639 C 1.30253 1.35739 0.29749 C 2.40155 0.76256 -0.51494 H 3.37709 -1.12858 -0.08907 H 2.35296 -1.14274 -1.5702 H 3.37567 1.13085 -0.08636 H 2.35297 1.14611 -1.56871 C 0.84606 -0.69916 1.43562 H 0.3489 -1.25565 2.24464 C 0.84527 0.69801 1.43626 H 0.34764 1.25323 2.24584 H 1.15191 2.44438 0.19276 H 1.15455 -2.44413 0.19062 C -0.27706 -0.704 -1.02658 H 0.14239 -1.34848 -1.80323 C -0.27755 0.70448 -1.02641 H 0.14189 1.34947 -1.80268 C -1.4673 1.13935 -0.24328 C -1.46642 -1.13986 -0.2434 O -2.15479 -0.00054 0.21845 O -1.95013 2.21909 0.05804 O -1.94839 -2.21999 0.05792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402189 -0.760487 -0.515954 2 6 0 1.304135 -1.357094 0.296385 3 6 0 1.302532 1.357386 0.297490 4 6 0 2.401554 0.762560 -0.514941 5 1 0 3.377091 -1.128577 -0.089071 6 1 0 2.352964 -1.142742 -1.570195 7 1 0 3.375667 1.130845 -0.086360 8 1 0 2.352968 1.146111 -1.568711 9 6 0 0.846057 -0.699163 1.435619 10 1 0 0.348904 -1.255654 2.244640 11 6 0 0.845267 0.698006 1.436255 12 1 0 0.347640 1.253232 2.245843 13 1 0 1.151909 2.444384 0.192756 14 1 0 1.154545 -2.444128 0.190623 15 6 0 -0.277058 -0.703995 -1.026579 16 1 0 0.142392 -1.348481 -1.803232 17 6 0 -0.277551 0.704482 -1.026414 18 1 0 0.141890 1.349465 -1.802677 19 6 0 -1.467299 1.139346 -0.243283 20 6 0 -1.466419 -1.139862 -0.243401 21 8 0 -2.154789 -0.000536 0.218450 22 8 0 -1.950125 2.219088 0.058041 23 8 0 -1.948388 -2.219992 0.057924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490489 0.000000 3 C 2.521175 2.714481 0.000000 4 C 1.523047 2.521014 1.490541 0.000000 5 H 1.126123 2.120835 3.260864 2.170124 0.000000 6 H 1.122482 2.151769 3.292764 2.178554 1.800768 7 H 2.170103 3.259997 2.120507 1.126149 2.259424 8 H 2.178494 3.293125 2.151920 1.122454 2.900408 9 C 2.496787 1.393041 2.394389 2.891520 2.985835 10 H 3.475924 2.172200 3.395405 3.987712 3.825215 11 C 2.891769 2.394431 1.393075 2.496670 3.474645 12 H 3.987952 3.395449 2.172268 3.475809 4.505820 13 H 3.512359 3.805936 1.102371 2.211556 4.218639 14 H 2.211451 1.102364 3.805894 3.512222 2.597809 15 C 2.728057 2.162624 2.915057 3.096372 3.796313 16 H 2.666365 2.399607 3.616721 3.349627 3.667422 17 C 3.096403 2.915754 2.162329 2.728109 4.194654 18 H 3.349105 3.616951 2.399553 2.666234 4.420822 19 C 4.319335 3.768859 2.830537 3.896638 5.351203 20 C 3.896709 2.830994 3.767745 4.319046 4.845981 21 O 4.677919 3.716245 3.715275 4.677653 5.654091 22 O 5.305655 4.841084 3.373373 4.624596 6.293468 23 O 4.624609 3.373479 4.839784 5.305260 5.438154 6 7 8 9 10 6 H 0.000000 7 H 2.901187 0.000000 8 H 2.288853 1.800975 0.000000 9 C 3.391526 3.473367 3.834295 0.000000 10 H 4.310681 4.504468 4.932179 1.100617 0.000000 11 C 3.834090 2.984733 3.391722 1.397169 2.171785 12 H 4.931953 3.824016 4.310874 2.171803 2.508887 13 H 4.173488 2.597766 2.496161 3.394133 4.306428 14 H 2.496056 4.217883 4.173882 2.165660 2.506095 15 C 2.721219 4.194407 3.260956 2.706257 3.375949 16 H 2.232322 4.421400 3.341352 3.377412 4.054199 17 C 3.259991 3.796247 2.721902 3.048659 3.864502 18 H 3.339759 3.667540 2.232702 3.896061 4.817704 19 C 4.643601 4.845515 4.043667 3.398594 3.901843 20 C 4.043276 5.350380 4.644334 2.891517 3.082070 21 O 4.982341 5.653218 4.982832 3.312802 3.456768 22 O 5.698213 5.437756 4.723792 4.269958 4.705378 23 O 4.723650 6.292415 5.698970 3.466971 3.315000 11 12 13 14 15 11 C 0.000000 12 H 1.100610 0.000000 13 H 2.165677 2.506164 0.000000 14 H 3.394151 4.306448 4.888513 0.000000 15 C 3.048077 3.863901 3.666199 2.561080 0.000000 16 H 3.895692 4.817265 4.403285 2.490051 1.092927 17 C 2.706566 3.376338 2.560662 3.666855 1.408477 18 H 3.377842 4.054887 2.490128 4.403415 2.234848 19 C 2.891987 3.082649 2.958632 4.461348 2.329835 20 C 3.397484 3.900519 4.460123 2.959550 1.489271 21 O 3.312302 3.456068 4.112487 4.113831 2.360260 22 O 3.468051 3.316486 3.113121 5.603761 3.538357 23 O 4.268374 4.703405 5.602359 3.113846 2.503545 16 17 18 19 20 16 H 0.000000 17 C 2.234828 0.000000 18 H 2.697946 1.092940 0.000000 19 C 3.348706 1.489262 2.250633 0.000000 20 C 2.250526 2.329833 3.348843 2.279208 0.000000 21 O 3.343829 2.360246 3.343978 1.408961 1.408980 22 O 4.535473 2.503513 2.931730 1.220557 3.406961 23 O 2.931688 3.538366 4.535650 3.406952 1.220562 21 22 23 21 O 0.000000 22 O 2.234804 0.000000 23 O 2.234805 4.439080 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578256 0.8581766 0.6510002 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6276962674 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) = -0.515047064135E-01 A.U. after 17 cycles Convg = 0.4157D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.34D-09 Max=6.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55276 -1.45884 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.96998 -0.89294 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68079 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60025 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45831 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11415 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083381 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140033 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900603 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909923 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 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909895 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150367 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 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 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206917 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826730 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826716 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 3.678898 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678907 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258658 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265271 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265272 Mulliken atomic charges: 1 1 C -0.140037 2 C -0.083381 3 C -0.083486 4 C -0.140033 5 H 0.099397 6 H 0.090077 7 H 0.099377 8 H 0.090105 9 C -0.150334 10 H 0.152715 11 C -0.150367 12 H 0.152717 13 H 0.138730 14 H 0.138719 15 C -0.206917 16 H 0.173270 17 C -0.206830 18 H 0.173284 19 C 0.321102 20 C 0.321093 21 O -0.258658 22 O -0.265271 23 O -0.265272 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049437 2 C 0.055337 3 C 0.055244 4 C 0.049449 9 C 0.002381 11 C 0.002350 15 C -0.033647 17 C -0.033546 19 C 0.321102 20 C 0.321093 21 O -0.258658 22 O -0.265271 23 O -0.265272 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041925 2 C -0.066380 3 C -0.066636 4 C -0.041875 5 H 0.050536 6 H 0.036058 7 H 0.050485 8 H 0.036083 9 C -0.189120 10 H 0.147445 11 C -0.188928 12 H 0.147450 13 H 0.098188 14 H 0.098156 15 C -0.150622 16 H 0.116787 17 C -0.150638 18 H 0.116845 19 C 1.114955 20 C 1.114820 21 O -0.809701 22 O -0.711035 23 O -0.710946 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044668 2 C 0.031776 3 C 0.031553 4 C 0.044692 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.041675 10 H 0.000000 11 C -0.041478 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.033835 16 H 0.000000 17 C -0.033793 18 H 0.000000 19 C 1.114955 20 C 1.114820 21 O -0.809701 22 O -0.711035 23 O -0.710946 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8565 Y= 0.0015 Z= -1.9286 Tot= 6.1659 N-N= 4.686276962674D+02 E-N=-8.394589113046D+02 KE=-4.711712054788D+01 Exact polarizability: 98.587 -0.026 121.594 0.842 0.004 82.629 Approx polarizability: 66.322 -0.034 116.028 0.806 0.002 72.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001511 0.000055622 -0.000062760 2 6 0.000008490 -0.000009523 0.000000396 3 6 0.000025923 0.000003581 0.000009435 4 6 0.000012326 -0.000027904 -0.000016909 5 1 -0.000024674 0.000014517 0.000028203 6 1 -0.000007513 0.000022786 0.000015153 7 1 -0.000012820 -0.000018516 -0.000010620 8 1 -0.000005639 -0.000010983 0.000019134 9 6 -0.000003920 -0.000077951 -0.000002342 10 1 -0.000003265 0.000000361 0.000021519 11 6 0.000001997 0.000083162 -0.000025662 12 1 -0.000008906 0.000000014 0.000017325 13 1 0.000003181 -0.000003916 -0.000006705 14 1 -0.000003306 -0.000001923 -0.000001512 15 6 -0.000046813 -0.000015832 -0.000000436 16 1 0.000016383 0.000001154 0.000011864 17 6 0.000002831 -0.000013710 0.000038103 18 1 -0.000001656 -0.000006561 0.000013571 19 6 0.000013698 -0.000019234 -0.000016585 20 6 0.000006616 0.000020167 -0.000012568 21 8 0.000034703 -0.000006530 -0.000017339 22 8 -0.000006800 0.000027763 0.000002407 23 8 -0.000002348 -0.000016543 -0.000003671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083162 RMS 0.000022904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484770 -0.760525 -0.527384 2 6 0 1.373549 -1.353121 0.271684 3 6 0 1.371949 1.353463 0.272778 4 6 0 2.484135 0.762649 -0.526370 5 1 0 3.456711 -1.129855 -0.096148 6 1 0 2.439188 -1.142072 -1.582273 7 1 0 3.455279 1.132165 -0.093435 8 1 0 2.439192 1.145497 -1.580785 9 6 0 0.926953 -0.694381 1.427304 10 1 0 0.442306 -1.258335 2.238721 11 6 0 0.926166 0.693271 1.427931 12 1 0 0.441039 1.255973 2.239919 13 1 0 1.230699 2.443149 0.179900 14 1 0 1.233314 -2.442839 0.177756 15 6 0 -0.182967 -0.710372 -1.025742 16 1 0 0.209450 -1.342235 -1.828331 17 6 0 -0.183459 0.710909 -1.025561 18 1 0 0.208974 1.343270 -1.827765 19 6 0 -1.384102 1.139378 -0.254963 20 6 0 -1.383221 -1.139846 -0.255082 21 8 0 -2.071973 -0.000511 0.205634 22 8 0 -1.868403 2.218866 0.046486 23 8 0 -1.866667 -2.219721 0.046370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.519440 2.706585 0.000000 4 C 1.523175 2.519280 1.491528 0.000000 5 H 1.125628 2.127137 3.263312 2.170845 0.000000 6 H 1.122696 2.148787 3.287539 2.178283 1.801130 7 H 2.170824 3.262446 2.126817 1.125654 2.262022 8 H 2.178222 3.287906 2.148942 1.122667 2.901158 9 C 2.500395 1.403155 2.392617 2.892161 2.984999 10 H 3.474307 2.178401 3.398625 3.987376 3.815070 11 C 2.892409 2.392651 1.403195 2.500275 3.471349 12 H 3.987615 3.398661 2.178472 3.474186 4.499296 13 H 3.512332 3.800065 1.102721 2.212238 4.218731 14 H 2.212136 1.102712 3.800021 3.512193 2.596622 15 C 2.714350 2.125838 2.891943 3.087491 3.779864 16 H 2.684759 2.401106 3.610104 3.361522 3.686498 17 C 3.087514 2.892635 2.125524 2.714392 4.183666 18 H 3.360981 3.610325 2.401020 2.684605 4.434258 19 C 4.318799 3.754271 2.814278 3.896003 5.348656 20 C 3.896074 2.814739 3.753157 4.318510 4.842552 21 O 4.677483 3.702100 3.701129 4.677217 5.650915 22 O 5.306243 4.829085 3.361549 4.625291 6.292147 23 O 4.625305 3.361661 4.827788 5.305849 5.435667 6 7 8 9 10 6 H 0.000000 7 H 2.901937 0.000000 8 H 2.287570 1.801338 0.000000 9 C 3.397769 3.470065 3.836746 0.000000 10 H 4.312893 4.497938 4.935036 1.100601 0.000000 11 C 3.836542 2.983889 3.397959 1.387653 2.168009 12 H 4.934813 3.813858 4.313073 2.168026 2.514308 13 H 4.173669 2.596564 2.498873 3.390040 4.308281 14 H 2.498765 4.217977 4.174058 2.170791 2.505258 15 C 2.715104 4.183417 3.260068 2.692511 3.368671 16 H 2.252186 4.434853 3.349901 3.396128 4.074576 17 C 3.259102 3.779779 2.715776 3.037170 3.863294 18 H 3.348291 3.686592 2.252551 3.906788 4.833125 19 C 4.645892 4.842081 4.046655 3.396126 3.911937 20 C 4.046264 5.347827 4.646625 2.892363 3.092837 21 O 4.985012 5.650037 4.985503 3.311720 3.469461 22 O 5.701237 5.435263 4.728161 4.267046 4.715527 23 O 4.728022 6.291088 5.701995 3.469575 3.325962 11 12 13 14 15 11 C 0.000000 12 H 1.100594 0.000000 13 H 2.170805 2.505320 0.000000 14 H 3.390054 4.308297 4.885989 0.000000 15 C 3.036595 3.862699 3.660153 2.540807 0.000000 16 H 3.906432 4.832699 4.405119 2.506793 1.094253 17 C 2.692806 3.369044 2.540400 3.660784 1.421281 18 H 3.396531 4.075234 2.506866 4.405225 2.239265 19 C 2.892834 3.093408 2.953999 4.457622 2.336323 20 C 3.395014 3.910614 4.456415 2.954893 1.489623 21 O 3.311221 3.468760 4.108501 4.109825 2.364008 22 O 3.470655 3.327436 3.110070 5.600836 3.545533 23 O 4.265461 4.713557 5.599452 3.110775 2.502479 16 17 18 19 20 16 H 0.000000 17 C 2.239244 0.000000 18 H 2.685505 1.094265 0.000000 19 C 3.342648 1.489615 2.247926 0.000000 20 C 2.247816 2.336314 3.342796 2.279224 0.000000 21 O 3.337982 2.363990 3.338140 1.408781 1.408801 22 O 4.529221 2.502450 2.931720 1.220947 3.406947 23 O 2.931680 3.545535 4.529412 3.406937 1.220952 21 22 23 21 O 0.000000 22 O 2.234369 0.000000 23 O 2.234370 4.438587 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2599117 0.8602972 0.6520978 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8272729114 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523803908237E-01 A.U. after 14 cycles Convg = 0.4193D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.49D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.96D-06 Max=1.09D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.86D-06 Max=1.83D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.67D-07 Max=2.84D-06 LinEq1: Iter= 9 NonCon= 15 RMS=6.87D-08 Max=8.35D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.78D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.49D-09 Max=9.53D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409639 -0.000012058 0.000002662 2 6 -0.007499951 0.002172138 -0.008282742 3 6 -0.007481350 -0.002177086 -0.008280483 4 6 0.000419966 0.000040721 0.000049236 5 1 -0.000145598 -0.000038185 0.000211490 6 1 0.000184250 0.000058722 -0.000000933 7 1 -0.000134131 0.000033885 0.000172726 8 1 0.000186141 -0.000046618 0.000003227 9 6 -0.000798663 0.002605150 0.002108892 10 1 0.000636200 -0.000102392 0.000241781 11 6 -0.000790937 -0.002601733 0.002080634 12 1 0.000630412 0.000103444 0.000237316 13 1 -0.000077873 -0.000099681 -0.000019318 14 1 -0.000085390 0.000093850 -0.000014639 15 6 0.007484748 -0.004731065 0.006881678 16 1 -0.000893511 0.000588827 -0.000359296 17 6 0.007534572 0.004701834 0.006930425 18 1 -0.000910119 -0.000594073 -0.000357568 19 6 0.000508576 0.000049095 -0.000107851 20 6 0.000502114 -0.000048787 -0.000103697 21 8 0.000648714 -0.000006543 -0.001098236 22 8 -0.000165846 -0.000239388 -0.000144898 23 8 -0.000161963 0.000249947 -0.000150407 ------------------------------------------------------------------- Cartesian Forces: Max 0.008282742 RMS 0.002801626 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 = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 0.25887 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485423 -0.760540 -0.527328 2 6 0 1.361080 -1.349399 0.258169 3 6 0 1.359532 1.349745 0.259267 4 6 0 2.484820 0.762708 -0.526295 5 1 0 3.454458 -1.130971 -0.092072 6 1 0 2.443037 -1.141182 -1.582851 7 1 0 3.453230 1.133278 -0.089761 8 1 0 2.442941 1.144723 -1.581332 9 6 0 0.925725 -0.689859 1.430571 10 1 0 0.454395 -1.261157 2.244389 11 6 0 0.924939 0.688751 1.431169 12 1 0 0.453025 1.258818 2.245502 13 1 0 1.229223 2.442197 0.179474 14 1 0 1.231752 -2.441890 0.177359 15 6 0 -0.170838 -0.717430 -1.013880 16 1 0 0.194322 -1.335184 -1.841049 17 6 0 -0.171269 0.717919 -1.013620 18 1 0 0.193732 1.336175 -1.840497 19 6 0 -1.383189 1.139374 -0.255227 20 6 0 -1.382324 -1.139844 -0.255356 21 8 0 -2.071192 -0.000515 0.204301 22 8 0 -1.868649 2.218627 0.046339 23 8 0 -1.866916 -2.219483 0.046221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492618 0.000000 3 C 2.517869 2.699144 0.000000 4 C 1.523249 2.517772 1.492646 0.000000 5 H 1.125031 2.133685 3.265900 2.171352 0.000000 6 H 1.122860 2.145540 3.282088 2.177810 1.801527 7 H 2.171327 3.265246 2.133600 1.125034 2.264251 8 H 2.177788 3.282504 2.145604 1.122850 2.901697 9 C 2.504201 1.413879 2.391678 2.893105 2.984546 10 H 3.472478 2.185162 3.402468 3.986897 3.804783 11 C 2.893313 2.391694 1.413908 2.504069 3.468446 12 H 3.987109 3.402478 2.185212 3.472345 4.492655 13 H 3.512141 3.794704 1.103087 2.212536 4.218168 14 H 2.212513 1.103083 3.794672 3.512088 2.594518 15 C 2.700799 2.089083 2.869869 3.079135 3.763445 16 H 2.702817 2.401716 3.602483 3.372849 3.705280 17 C 3.079015 2.870426 2.088731 2.700796 4.172953 18 H 3.372311 3.602695 2.401725 2.702790 4.447036 19 C 4.318550 3.740131 2.798478 3.895748 5.346393 20 C 3.895806 2.798908 3.739073 4.318323 4.839545 21 O 4.677142 3.688208 3.687287 4.676914 5.647882 22 O 5.306833 4.817347 3.349843 4.626046 6.290821 23 O 4.626049 3.349914 4.816092 5.306491 5.433323 6 7 8 9 10 6 H 0.000000 7 H 2.902237 0.000000 8 H 2.285906 1.801555 0.000000 9 C 3.403916 3.467495 3.839166 0.000000 10 H 4.314726 4.491613 4.937481 1.100378 0.000000 11 C 3.838957 2.983804 3.404027 1.378610 2.164458 12 H 4.937250 3.804004 4.314794 2.164463 2.519975 13 H 4.173697 2.594603 2.501397 3.386315 4.310344 14 H 2.501478 4.217600 4.174179 2.175731 2.504202 15 C 2.708438 4.172887 3.259058 2.679282 3.361974 16 H 2.271788 4.447560 3.357630 3.413926 4.094376 17 C 3.258048 3.763380 2.708976 3.026434 3.863006 18 H 3.356047 3.705479 2.272171 3.916697 4.847718 19 C 4.647960 4.839253 4.049427 3.393979 3.922670 20 C 4.049152 5.345754 4.648668 2.893428 3.104348 21 O 4.987314 5.647229 4.987730 3.310656 3.482781 22 O 5.703790 5.433130 4.732060 4.264260 4.726188 23 O 4.732050 6.289948 5.704532 3.472034 3.337486 11 12 13 14 15 11 C 0.000000 12 H 1.100372 0.000000 13 H 2.175753 2.504265 0.000000 14 H 3.386309 4.310322 4.884089 0.000000 15 C 3.025944 3.862426 3.656161 2.521918 0.000000 16 H 3.916314 4.847233 4.407055 2.524882 1.095066 17 C 2.679461 3.362170 2.521504 3.656678 1.435350 18 H 3.414326 4.094949 2.525036 4.407154 2.243547 19 C 2.893864 3.104770 2.951442 4.455390 2.343730 20 C 3.392873 3.921273 4.454242 2.952280 1.490466 21 O 3.310150 3.481966 4.106117 4.107369 2.368391 22 O 3.473098 3.338821 3.108781 5.599114 3.553457 23 O 4.262670 4.724144 5.597776 3.109406 2.501331 16 17 18 19 20 16 H 0.000000 17 C 2.243553 0.000000 18 H 2.671359 1.095077 0.000000 19 C 3.335687 1.490481 2.244659 0.000000 20 C 2.244636 2.343694 3.335761 2.279218 0.000000 21 O 3.331269 2.368372 3.331340 1.408496 1.408508 22 O 4.521908 2.501347 2.931261 1.221229 3.406884 23 O 2.931293 3.553423 4.522022 3.406873 1.221228 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233951 4.438110 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617596 0.8622930 0.6531107 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0081174839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.550913505858E-01 A.U. after 14 cycles Convg = 0.3542D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.65D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.60D-05 Max=5.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.21D-06 Max=6.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.19D-06 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 49 RMS=2.04D-07 Max=2.18D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.12D-08 Max=4.11D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.21D-09 Max=1.02D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.76D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000754087 -0.000083661 0.000082269 2 6 -0.015483972 0.004694013 -0.016321779 3 6 -0.015459984 -0.004689079 -0.016328222 4 6 0.000764434 0.000099333 0.000078004 5 1 -0.000253963 -0.000131555 0.000409485 6 1 0.000417999 0.000085197 -0.000052180 7 1 -0.000249898 0.000132258 0.000403089 8 1 0.000414522 -0.000083333 -0.000052748 9 6 -0.001429883 0.004606545 0.003679145 10 1 0.001304312 -0.000265050 0.000511538 11 6 -0.001428563 -0.004607833 0.003664386 12 1 0.001301285 0.000267152 0.000509930 13 1 -0.000160551 -0.000180137 -0.000039802 14 1 -0.000163782 0.000180916 -0.000040910 15 6 0.015126914 -0.008506609 0.014254414 16 1 -0.001640776 0.000960314 -0.000958925 17 6 0.015145755 0.008495475 0.014289647 18 1 -0.001640537 -0.000963488 -0.000954959 19 6 0.001110900 0.000094074 -0.000124921 20 6 0.001102954 -0.000098238 -0.000132996 21 8 0.001246249 -0.000001173 -0.002279751 22 8 -0.000386166 -0.000512868 -0.000298107 23 8 -0.000391336 0.000507747 -0.000296607 ------------------------------------------------------------------- Cartesian Forces: Max 0.016328222 RMS 0.005601464 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.51766 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485993 -0.760595 -0.527257 2 6 0 1.348310 -1.345504 0.244747 3 6 0 1.346779 1.345853 0.245839 4 6 0 2.485397 0.762774 -0.526228 5 1 0 3.451958 -1.132353 -0.087900 6 1 0 2.447185 -1.140367 -1.583418 7 1 0 3.450752 1.134663 -0.085636 8 1 0 2.447063 1.143921 -1.581902 9 6 0 0.924578 -0.686033 1.433488 10 1 0 0.467070 -1.264181 2.249911 11 6 0 0.923793 0.684924 1.434075 12 1 0 0.465678 1.261858 2.251010 13 1 0 1.227644 2.440914 0.178955 14 1 0 1.230145 -2.440600 0.176829 15 6 0 -0.158469 -0.724177 -1.001953 16 1 0 0.179618 -1.327482 -1.852360 17 6 0 -0.158888 0.724658 -1.001665 18 1 0 0.179044 1.328463 -1.851790 19 6 0 -1.382220 1.139397 -0.255280 20 6 0 -1.381360 -1.139871 -0.255415 21 8 0 -2.070434 -0.000516 0.202861 22 8 0 -1.868907 2.218326 0.046150 23 8 0 -1.867177 -2.219185 0.046033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494132 0.000000 3 C 2.516468 2.691357 0.000000 4 C 1.523370 2.516387 1.494162 0.000000 5 H 1.124422 2.140425 3.268741 2.172068 0.000000 6 H 1.123036 2.142848 3.276944 2.177397 1.801723 7 H 2.172048 3.268125 2.140369 1.124426 2.267018 8 H 2.177378 3.277368 2.142904 1.123027 2.902289 9 C 2.507609 1.423923 2.391093 2.894078 2.983534 10 H 3.470204 2.191776 3.406240 3.986118 3.793718 11 C 2.894274 2.391099 1.423955 2.507480 3.465620 12 H 3.986321 3.406239 2.191826 3.470071 4.485600 13 H 3.511672 3.788911 1.103551 2.212550 4.217466 14 H 2.212534 1.103546 3.788878 3.511631 2.591919 15 C 2.686976 2.051997 2.847416 3.070401 3.746636 16 H 2.719674 2.400839 3.593247 3.382959 3.722848 17 C 3.070251 2.847940 2.051629 2.686957 4.161931 18 H 3.382391 3.593431 2.400823 2.719629 4.458575 19 C 4.318219 3.725662 2.782297 3.895345 5.343981 20 C 3.895404 2.782723 3.724623 4.318009 4.836225 21 O 4.676732 3.674039 3.673132 4.676513 5.644680 22 O 5.307346 4.805289 3.337921 4.626684 6.289405 23 O 4.626687 3.337988 4.804053 5.307019 5.430684 6 7 8 9 10 6 H 0.000000 7 H 2.902802 0.000000 8 H 2.284289 1.801745 0.000000 9 C 3.409762 3.464712 3.841780 0.000000 10 H 4.316318 4.484595 4.939850 1.100052 0.000000 11 C 3.841572 2.982835 3.409860 1.370958 2.161757 12 H 4.939625 3.792988 4.316365 2.161761 2.526039 13 H 4.173585 2.592008 2.503955 3.382824 4.312198 14 H 2.504049 4.216929 4.174065 2.179695 2.502782 15 C 2.701990 4.161898 3.258056 2.665674 3.355223 16 H 2.291113 4.459124 3.364861 3.429755 4.112817 17 C 3.257050 3.746560 2.702488 3.015613 3.862648 18 H 3.363274 3.723027 2.291464 3.925184 4.860937 19 C 4.650335 4.835950 4.052574 3.391968 3.933579 20 C 4.052326 5.343373 4.651032 2.894082 3.115895 21 O 4.989884 5.644055 4.990280 3.309754 3.496597 22 O 5.706571 5.430512 4.736296 4.261873 4.737214 23 O 4.736315 6.288561 5.707304 3.474115 3.349301 11 12 13 14 15 11 C 0.000000 12 H 1.100047 0.000000 13 H 2.179713 2.502833 0.000000 14 H 3.382813 4.312173 4.881515 0.000000 15 C 3.015143 3.862080 3.651527 2.502775 0.000000 16 H 3.924823 4.860469 4.407426 2.541702 1.096117 17 C 2.665823 3.355378 2.502373 3.652003 1.448835 18 H 3.430117 4.113339 2.541856 4.407488 2.247103 19 C 2.894506 3.116282 2.948541 4.452814 2.351169 20 C 3.390868 3.932178 4.451696 2.949354 1.491839 21 O 3.309247 3.495764 4.103470 4.104695 2.372946 22 O 3.475174 3.350601 3.107380 5.597034 3.561241 23 O 4.260285 4.735166 5.595722 3.107979 2.500601 16 17 18 19 20 16 H 0.000000 17 C 2.247120 0.000000 18 H 2.655945 1.096125 0.000000 19 C 3.327987 1.491858 2.241012 0.000000 20 C 2.241001 2.351127 3.328054 2.279269 0.000000 21 O 3.323780 2.372924 3.323842 1.408167 1.408180 22 O 4.513707 2.500625 2.930552 1.221397 3.406777 23 O 2.930597 3.561198 4.513819 3.406765 1.221396 21 22 23 21 O 0.000000 22 O 2.233479 0.000000 23 O 2.233473 4.437511 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637077 0.8643539 0.6541416 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2053290971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.594620897072E-01 A.U. after 13 cycles Convg = 0.7899D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.80D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.12D-04 Max=4.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.69D-05 Max=6.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.35D-06 Max=8.51D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.88D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 7 RMS=4.28D-08 Max=4.59D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.94D-09 Max=7.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848091 -0.000095945 0.000077316 2 6 -0.022443113 0.006986051 -0.022905115 3 6 -0.022419666 -0.006981027 -0.022917850 4 6 0.000855424 0.000110064 0.000071150 5 1 -0.000412351 -0.000213835 0.000640364 6 1 0.000637153 0.000123605 -0.000079225 7 1 -0.000410680 0.000214039 0.000635687 8 1 0.000634405 -0.000122168 -0.000079661 9 6 -0.001858242 0.005472054 0.004532301 10 1 0.001912211 -0.000420150 0.000744706 11 6 -0.001856614 -0.005473249 0.004516454 12 1 0.001909898 0.000422565 0.000743031 13 1 -0.000244655 -0.000267055 -0.000094274 14 1 -0.000248289 0.000267696 -0.000095952 15 6 0.021635334 -0.011251279 0.020476143 16 1 -0.002137394 0.001314661 -0.001265204 17 6 0.021650087 0.011242241 0.020517328 18 1 -0.002134086 -0.001315482 -0.001262838 19 6 0.001773664 0.000107951 0.000139196 20 6 0.001765687 -0.000113029 0.000130756 21 8 0.001756610 -0.000001225 -0.003506026 22 8 -0.000603400 -0.000791272 -0.000510257 23 8 -0.000610073 0.000784790 -0.000508028 ------------------------------------------------------------------- Cartesian Forces: Max 0.022917850 RMS 0.007934621 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 0.77645 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486395 -0.760639 -0.527223 2 6 0 1.335171 -1.341371 0.231463 3 6 0 1.333651 1.341723 0.232547 4 6 0 2.485801 0.762825 -0.526197 5 1 0 3.448919 -1.133921 -0.083203 6 1 0 2.451732 -1.139543 -1.583985 7 1 0 3.447720 1.136231 -0.080966 8 1 0 2.451594 1.143106 -1.582471 9 6 0 0.923543 -0.682965 1.435950 10 1 0 0.480368 -1.267365 2.255317 11 6 0 0.922760 0.681855 1.436528 12 1 0 0.478963 1.265059 2.256406 13 1 0 1.225796 2.439239 0.178075 14 1 0 1.228275 -2.438921 0.175937 15 6 0 -0.145899 -0.730461 -0.989889 16 1 0 0.165962 -1.319288 -1.861805 17 6 0 -0.146311 0.730938 -0.989579 18 1 0 0.165411 1.320267 -1.861217 19 6 0 -1.381108 1.139439 -0.255094 20 6 0 -1.380253 -1.139915 -0.255234 21 8 0 -2.069672 -0.000516 0.201264 22 8 0 -1.869182 2.217969 0.045903 23 8 0 -1.867454 -2.218831 0.045787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496052 0.000000 3 C 2.515153 2.683094 0.000000 4 C 1.523464 2.515083 1.496083 0.000000 5 H 1.123808 2.147086 3.271523 2.172897 0.000000 6 H 1.123173 2.140864 3.272090 2.176943 1.801877 7 H 2.172880 3.270930 2.147045 1.123810 2.270154 8 H 2.176926 3.272520 2.140919 1.123165 2.902983 9 C 2.510495 1.433082 2.390758 2.894992 2.981393 10 H 3.467484 2.198215 3.409844 3.985004 3.781373 11 C 2.895179 2.390755 1.433118 2.510367 3.462384 12 H 3.985201 3.409833 2.198267 3.467351 4.477668 13 H 3.510808 3.782569 1.104148 2.212233 4.216398 14 H 2.212223 1.104140 3.782535 3.510775 2.588713 15 C 2.672815 2.014567 2.824423 3.061169 3.729285 16 H 2.734521 2.397772 3.582009 3.391268 3.738394 17 C 3.060999 2.824925 2.014184 2.672780 4.150288 18 H 3.390675 3.582174 2.397727 2.734453 4.468310 19 C 4.317630 3.710705 2.765616 3.894653 5.341055 20 C 3.894713 2.766041 3.709681 4.317431 4.832238 21 O 4.676134 3.659476 3.658578 4.675920 5.640955 22 O 5.307695 4.792830 3.325776 4.627161 6.287609 23 O 4.627166 3.325842 4.791607 5.307379 5.427475 6 7 8 9 10 6 H 0.000000 7 H 2.903482 0.000000 8 H 2.282649 1.801897 0.000000 9 C 3.415235 3.461498 3.844521 0.000000 10 H 4.317738 4.476681 4.942138 1.099678 0.000000 11 C 3.844313 2.980715 3.415325 1.364820 2.159997 12 H 4.941916 3.780664 4.317769 2.159999 2.532425 13 H 4.173183 2.588798 2.506405 3.379609 4.313875 14 H 2.506503 4.215880 4.173659 2.182630 2.501145 15 C 2.695920 4.150274 3.257050 2.651538 3.348409 16 H 2.309597 4.468881 3.371280 3.442967 4.129436 17 C 3.256047 3.729195 2.696389 3.004480 3.862033 18 H 3.369686 3.738545 2.309918 3.931795 4.872463 19 C 4.652996 4.831967 4.056051 3.390015 3.944612 20 C 4.055821 5.340461 4.653686 2.894198 3.127462 21 O 4.992754 5.640342 4.993139 3.309007 3.510947 22 O 5.709616 5.427310 4.740890 4.259925 4.748627 23 O 4.740927 6.286778 5.710344 3.475789 3.361485 11 12 13 14 15 11 C 0.000000 12 H 1.099674 0.000000 13 H 2.182643 2.501183 0.000000 14 H 3.379596 4.313848 4.878161 0.000000 15 C 3.004025 3.861474 3.645913 2.483211 0.000000 16 H 3.931452 4.872010 4.405779 2.556263 1.097366 17 C 2.651663 3.348533 2.482818 3.646357 1.461399 18 H 3.443294 4.129914 2.556410 4.405811 2.249802 19 C 2.894612 3.127824 2.945007 4.449643 2.358430 20 C 3.388919 3.943212 4.448549 2.945800 1.493653 21 O 3.308498 3.510104 4.100373 4.101574 2.377513 22 O 3.476841 3.362759 3.105692 5.594441 3.568727 23 O 4.258338 4.746578 5.593149 3.106271 2.500325 16 17 18 19 20 16 H 0.000000 17 C 2.249827 0.000000 18 H 2.639555 1.097375 0.000000 19 C 3.319681 1.493675 2.236974 0.000000 20 C 2.236968 2.358383 3.319752 2.279354 0.000000 21 O 3.315641 2.377489 3.315704 1.407793 1.407807 22 O 4.504814 2.500354 2.929598 1.221492 3.406629 23 O 2.929653 3.568678 4.504933 3.406617 1.221490 21 22 23 21 O 0.000000 22 O 2.232938 0.000000 23 O 2.232932 4.436801 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658380 0.8665324 0.6552155 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4286630891 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.651419749399E-01 A.U. after 13 cycles Convg = 0.7251D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.35D-01 Max=3.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.47D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.35D-03 Max=4.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.24D-03 Max=9.73D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.26D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.38D-05 Max=4.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.67D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.07D-07 Max=7.18D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.03D-07 Max=6.68D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.81D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=1.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.56 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 0.000631987 -0.000086048 0.000020170 2 6 -0.028113339 0.009000931 -0.027718059 3 6 -0.028090272 -0.008997289 -0.027736013 4 6 0.000636663 0.000098648 0.000013616 5 1 -0.000601178 -0.000291894 0.000881072 6 1 0.000846826 0.000146583 -0.000095986 7 1 -0.000600456 0.000291713 0.000877261 8 1 0.000844509 -0.000145109 -0.000096307 9 6 -0.002037498 0.005394562 0.004600552 10 1 0.002425225 -0.000548131 0.000894606 11 6 -0.002036350 -0.005395054 0.004583888 12 1 0.002423126 0.000551129 0.000893094 13 1 -0.000357033 -0.000373767 -0.000192135 14 1 -0.000360955 0.000374367 -0.000193926 15 6 0.026733133 -0.012734477 0.025387283 16 1 -0.002357934 0.001609900 -0.001290678 17 6 0.026747058 0.012728190 0.025432237 18 1 -0.002353601 -0.001610128 -0.001287976 19 6 0.002533109 0.000124592 0.000671864 20 6 0.002525232 -0.000129957 0.000663366 21 8 0.002155735 -0.000001426 -0.004730553 22 8 -0.000793127 -0.001092901 -0.000790054 23 8 -0.000800858 0.001085565 -0.000787321 ------------------------------------------------------------------- Cartesian Forces: Max 0.028113339 RMS 0.009719069 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.03525 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486582 -0.760669 -0.527230 2 6 0 1.321696 -1.337002 0.218346 3 6 0 1.320186 1.337354 0.219421 4 6 0 2.485991 0.762860 -0.526207 5 1 0 3.445268 -1.135653 -0.077912 6 1 0 2.456692 -1.138759 -1.584534 7 1 0 3.444071 1.137960 -0.075693 8 1 0 2.456543 1.142330 -1.583021 9 6 0 0.922632 -0.680563 1.437926 10 1 0 0.494184 -1.270671 2.260492 11 6 0 0.921849 0.679454 1.438496 12 1 0 0.492769 1.268381 2.261573 13 1 0 1.223550 2.437165 0.176718 14 1 0 1.226007 -2.436843 0.174571 15 6 0 -0.133183 -0.736243 -0.977680 16 1 0 0.153686 -1.310776 -1.869242 17 6 0 -0.133588 0.736718 -0.977350 18 1 0 0.153159 1.311754 -1.868639 19 6 0 -1.379805 1.139489 -0.254652 20 6 0 -1.378953 -1.139968 -0.254795 21 8 0 -2.068903 -0.000517 0.199497 22 8 0 -1.869473 2.217559 0.045589 23 8 0 -1.867748 -2.218424 0.045474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498333 0.000000 3 C 2.513895 2.674357 0.000000 4 C 1.523530 2.513834 1.498367 0.000000 5 H 1.123199 2.153571 3.274163 2.173829 0.000000 6 H 1.123271 2.139601 3.267573 2.176481 1.801999 7 H 2.173813 3.273587 2.153540 1.123201 2.273614 8 H 2.176466 3.268009 2.139658 1.123263 2.903814 9 C 2.512806 1.441367 2.390564 2.895752 2.978013 10 H 3.464266 2.204435 3.413216 3.983495 3.767659 11 C 2.895932 2.390552 1.441406 2.512679 3.458576 12 H 3.983687 3.413197 2.204487 3.464131 4.468760 13 H 3.509549 3.775672 1.104873 2.211596 4.214960 14 H 2.211590 1.104864 3.775639 3.509523 2.584949 15 C 2.658321 1.976881 2.800917 3.051427 3.711390 16 H 2.747002 2.392271 3.568729 3.397551 3.751539 17 C 3.051241 2.801402 1.976483 2.658271 4.137991 18 H 3.396937 3.568878 2.392196 2.746909 4.475989 19 C 4.316695 3.695245 2.748427 3.893580 5.337493 20 C 3.893642 2.748852 3.694233 4.316504 4.827464 21 O 4.675298 3.644545 3.643655 4.675088 5.636628 22 O 5.307841 4.779990 3.313442 4.627435 6.285360 23 O 4.627443 3.313508 4.778780 5.307533 5.423629 6 7 8 9 10 6 H 0.000000 7 H 2.904301 0.000000 8 H 2.281089 1.802017 0.000000 9 C 3.420313 3.457705 3.847329 0.000000 10 H 4.318919 4.467784 4.944291 1.099277 0.000000 11 C 3.847122 2.977348 3.420395 1.360017 2.159064 12 H 4.944073 3.766962 4.318935 2.159065 2.539053 13 H 4.172514 2.585025 2.508695 3.376599 4.315337 14 H 2.508796 4.214458 4.172988 2.184633 2.499318 15 C 2.690305 4.137990 3.256095 2.636853 3.341401 16 H 2.326905 4.476579 3.376803 3.453376 4.143942 17 C 3.255094 3.711283 2.690751 2.992966 3.861001 18 H 3.375203 3.751660 2.327200 3.936342 4.882104 19 C 4.655933 4.827194 4.059820 3.388012 3.955585 20 C 4.059603 5.336908 4.656618 2.893726 3.138853 21 O 4.995936 5.636022 4.996312 3.308391 3.525678 22 O 5.712956 5.423466 4.745829 4.258352 4.760296 23 O 4.745880 6.284537 5.713681 3.477090 3.373909 11 12 13 14 15 11 C 0.000000 12 H 1.099273 0.000000 13 H 2.184641 2.499343 0.000000 14 H 3.376585 4.315310 4.874009 0.000000 15 C 2.992524 3.860452 3.639214 2.463152 0.000000 16 H 3.936016 4.881666 4.402002 2.568087 1.098756 17 C 2.636956 3.341498 2.462765 3.639631 1.472962 18 H 3.453669 4.144378 2.568223 4.402010 2.251687 19 C 2.894131 3.139193 2.940663 4.445744 2.365419 20 C 3.386919 3.954187 4.444671 2.941438 1.495827 21 O 3.307881 3.524829 4.096713 4.097895 2.382027 22 O 3.478137 3.375161 3.103580 5.591251 3.575854 23 O 4.256766 4.758250 5.589977 3.104141 2.500483 16 17 18 19 20 16 H 0.000000 17 C 2.251717 0.000000 18 H 2.622530 1.098766 0.000000 19 C 3.310935 1.495852 2.232624 0.000000 20 C 2.232621 2.365368 3.311012 2.279456 0.000000 21 O 3.307017 2.382001 3.307084 1.407380 1.407395 22 O 4.495430 2.500517 2.928445 1.221538 3.406439 23 O 2.928507 3.575799 4.495558 3.406426 1.221536 21 22 23 21 O 0.000000 22 O 2.232335 0.000000 23 O 2.232330 4.435983 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681828 0.8688474 0.6563422 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6818474104 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.718065209956E-01 A.U. after 13 cycles Convg = 0.4330D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.01D-03 Max=4.45D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=9.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=1.76D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.74D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.91D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.73D-07 Max=7.40D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.54D-07 Max=1.93D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.58D-08 Max=2.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.58D-09 Max=4.92D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.84 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 0.000167824 -0.000063162 -0.000070461 2 6 -0.032663386 0.010752282 -0.031127793 3 6 -0.032640294 -0.010750352 -0.031149821 4 6 0.000170430 0.000074224 -0.000077146 5 1 -0.000807796 -0.000361086 0.001121784 6 1 0.001041094 0.000152737 -0.000102299 7 1 -0.000807766 0.000360477 0.001118507 8 1 0.001039012 -0.000151163 -0.000102455 9 6 -0.002030420 0.004817998 0.004110064 10 1 0.002842160 -0.000647900 0.000967847 11 6 -0.002030277 -0.004817217 0.004093216 12 1 0.002840143 0.000651445 0.000966422 13 1 -0.000494890 -0.000489328 -0.000322018 14 1 -0.000498963 0.000489837 -0.000323714 15 6 0.030623425 -0.013286727 0.029248357 16 1 -0.002356069 0.001833429 -0.001120845 17 6 0.030637190 0.013282719 0.029296158 18 1 -0.002351183 -0.001833167 -0.001117914 19 6 0.003380693 0.000135099 0.001375618 20 6 0.003372960 -0.000140521 0.001367006 21 8 0.002470495 -0.000001634 -0.005918507 22 8 -0.000947874 -0.001397572 -0.001117591 23 8 -0.000956510 0.001389583 -0.001114416 ------------------------------------------------------------------- Cartesian Forces: Max 0.032663386 RMS 0.011070797 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.29404 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486529 -0.760686 -0.527276 2 6 0 1.307940 -1.332418 0.205407 3 6 0 1.306440 1.332771 0.206473 4 6 0 2.485938 0.762881 -0.526256 5 1 0 3.440985 -1.137514 -0.072025 6 1 0 2.462035 -1.138059 -1.585039 7 1 0 3.439786 1.139818 -0.069821 8 1 0 2.461877 1.141638 -1.583526 9 6 0 0.921843 -0.678706 1.439426 10 1 0 0.508397 -1.274052 2.265331 11 6 0 0.921060 0.677597 1.439990 12 1 0 0.506972 1.271780 2.266405 13 1 0 1.220838 2.434717 0.174843 14 1 0 1.223276 -2.434393 0.172687 15 6 0 -0.120381 -0.741539 -0.965333 16 1 0 0.142983 -1.302114 -1.874688 17 6 0 -0.120781 0.742013 -0.964983 18 1 0 0.142480 1.303094 -1.874070 19 6 0 -1.378285 1.139540 -0.253952 20 6 0 -1.377436 -1.140021 -0.254099 21 8 0 -2.068126 -0.000517 0.197561 22 8 0 -1.869774 2.217098 0.045203 23 8 0 -1.868052 -2.217965 0.045089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500924 0.000000 3 C 2.512680 2.665190 0.000000 4 C 1.523568 2.512626 1.500960 0.000000 5 H 1.122603 2.159823 3.276607 2.174843 0.000000 6 H 1.123331 2.139020 3.263421 2.176044 1.802097 7 H 2.174829 3.276045 2.159800 1.122604 2.277333 8 H 2.176030 3.263863 2.139079 1.123323 2.904793 9 C 2.514534 1.448866 2.390424 2.896286 2.973393 10 H 3.460521 2.210421 3.416328 3.981548 3.752592 11 C 2.896461 2.390404 1.448909 2.514407 3.454105 12 H 3.981736 3.416300 2.210473 3.460382 4.458855 13 H 3.507927 3.768266 1.105719 2.210668 4.213174 14 H 2.210668 1.105707 3.768234 3.507906 2.580700 15 C 2.643528 1.939039 2.776997 3.041212 3.692983 16 H 2.756968 2.384290 3.553517 3.401751 3.762114 17 C 3.041013 2.777467 1.938624 2.643464 4.125067 18 H 3.401119 3.553653 2.384186 2.756851 4.481525 19 C 4.315362 3.679319 2.730765 3.892074 5.333239 20 C 3.892139 2.731191 3.678317 4.315178 4.821860 21 O 4.674198 3.629304 3.628420 4.673991 5.631673 22 O 5.307759 4.766823 3.300966 4.627477 6.282621 23 O 4.627487 3.301033 4.765624 5.307458 5.419129 6 7 8 9 10 6 H 0.000000 7 H 2.905272 0.000000 8 H 2.279698 1.802113 0.000000 9 C 3.424994 3.453244 3.850142 0.000000 10 H 4.319785 4.457885 4.946245 1.098860 0.000000 11 C 3.849936 2.972736 3.425069 1.356303 2.158798 12 H 4.946030 3.751902 4.319787 2.158797 2.545832 13 H 4.171628 2.580767 2.510795 3.373718 4.316559 14 H 2.510898 4.212685 4.172100 2.185847 2.497319 15 C 2.685170 4.125074 3.255238 2.621649 3.334085 16 H 2.342822 4.482130 3.381415 3.461013 4.156209 17 C 3.254241 3.692859 2.685594 2.981055 3.859445 18 H 3.379809 3.762207 2.343093 3.938806 4.889807 19 C 4.659110 4.821588 4.063818 3.385872 3.966330 20 C 4.063612 5.332659 4.659792 2.892666 3.149897 21 O 4.999403 5.631071 4.999771 3.307882 3.540626 22 O 5.716585 5.418966 4.751060 4.257072 4.772085 23 O 4.751123 6.281804 5.717307 3.478075 3.386437 11 12 13 14 15 11 C 0.000000 12 H 1.098856 0.000000 13 H 2.185849 2.497331 0.000000 14 H 3.373703 4.316534 4.869112 0.000000 15 C 2.980625 3.858906 3.631456 2.442593 0.000000 16 H 3.938496 4.889383 4.396163 2.576982 1.100242 17 C 2.621732 3.334156 2.442210 3.631851 1.483552 18 H 3.461275 4.156606 2.577105 4.396151 2.252870 19 C 2.893064 3.150219 2.935436 4.441074 2.372097 20 C 3.384782 3.964935 4.440019 2.936196 1.498275 21 O 3.307371 3.539772 4.092452 4.093617 2.386450 22 O 3.479116 3.387667 3.100975 5.587449 3.582610 23 O 4.255488 4.770042 5.586191 3.101520 2.501028 16 17 18 19 20 16 H 0.000000 17 C 2.252907 0.000000 18 H 2.605208 1.100253 0.000000 19 C 3.301926 1.498302 2.228062 0.000000 20 C 2.228062 2.372043 3.302009 2.279560 0.000000 21 O 3.298086 2.386422 3.298156 1.406938 1.406953 22 O 4.485758 2.501065 2.927145 1.221551 3.406204 23 O 2.927216 3.582551 4.485897 3.406191 1.221549 21 22 23 21 O 0.000000 22 O 2.231675 0.000000 23 O 2.231671 4.435064 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707496 0.8713042 0.6575250 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9659056079 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.792188590550E-01 A.U. after 13 cycles Convg = 0.3293D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.13D-06 Max=6.70D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.82D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=2.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.13 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 -0.000465034 -0.000034607 -0.000172702 2 6 -0.036318744 0.012252291 -0.033561010 3 6 -0.036294871 -0.012251874 -0.033585761 4 6 -0.000464064 0.000044079 -0.000179454 5 1 -0.001020883 -0.000418752 0.001353532 6 1 0.001215314 0.000143995 -0.000098736 7 1 -0.001021396 0.000417698 0.001350603 8 1 0.001213344 -0.000142323 -0.000098709 9 6 -0.001910344 0.004090682 0.003308591 10 1 0.003176244 -0.000723337 0.000980292 11 6 -0.001911298 -0.004088315 0.003291973 12 1 0.003174240 0.000727381 0.000978912 13 1 -0.000646669 -0.000602361 -0.000467191 14 1 -0.000650800 0.000602770 -0.000468686 15 6 0.033582134 -0.013297457 0.032336432 16 1 -0.002203370 0.001989607 -0.000843366 17 6 0.033595475 0.013295141 0.032385908 18 1 -0.002198229 -0.001988911 -0.000840314 19 6 0.004280369 0.000134543 0.002163565 20 6 0.004272786 -0.000139863 0.002154808 21 8 0.002731339 -0.000001860 -0.007046507 22 8 -0.001063056 -0.001690754 -0.001472874 23 8 -0.001072486 0.001682225 -0.001469308 ------------------------------------------------------------------- Cartesian Forces: Max 0.036318744 RMS 0.012114834 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.55284 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486225 -0.760691 -0.527357 2 6 0 1.293966 -1.327654 0.192648 3 6 0 1.292475 1.328007 0.193704 4 6 0 2.485634 0.762889 -0.526339 5 1 0 3.436080 -1.139470 -0.065573 6 1 0 2.467713 -1.137475 -1.585477 7 1 0 3.434878 1.141768 -0.063381 8 1 0 2.467545 1.141061 -1.583963 9 6 0 0.921170 -0.677271 1.440485 10 1 0 0.522899 -1.277471 2.269761 11 6 0 0.920386 0.676163 1.441042 12 1 0 0.521465 1.275217 2.270830 13 1 0 1.217646 2.431945 0.172460 14 1 0 1.220066 -2.431619 0.170299 15 6 0 -0.107549 -0.746397 -0.952863 16 1 0 0.133905 -1.293438 -1.878280 17 6 0 -0.107944 0.746870 -0.952495 18 1 0 0.133424 1.294423 -1.877647 19 6 0 -1.376539 1.139587 -0.253004 20 6 0 -1.375693 -1.140070 -0.253154 21 8 0 -2.067338 -0.000518 0.195462 22 8 0 -1.870080 2.216592 0.044745 23 8 0 -1.868360 -2.217461 0.044632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503774 0.000000 3 C 2.511499 2.655662 0.000000 4 C 1.523581 2.511451 1.503812 0.000000 5 H 1.122026 2.165812 3.278828 2.175919 0.000000 6 H 1.123355 2.139060 3.259643 2.175656 1.802178 7 H 2.175906 3.278277 2.165795 1.122026 2.281239 8 H 2.175644 3.260091 2.139122 1.123347 2.905923 9 C 2.515702 1.455703 2.390287 2.896551 2.967593 10 H 3.456238 2.216182 3.419178 3.979143 3.736235 11 C 2.896722 2.390258 1.455748 2.515574 3.448931 12 H 3.979328 3.419143 2.216234 3.456095 4.447974 13 H 3.505989 3.760428 1.106674 2.209493 4.211070 14 H 2.209498 1.106661 3.760396 3.505973 2.576043 15 C 2.628483 1.901131 2.752787 3.030588 3.674111 16 H 2.764457 2.373954 3.536578 3.403947 3.770142 17 C 3.030379 2.753245 1.900702 2.628405 4.111571 18 H 3.403299 3.536703 2.373820 2.764317 4.484973 19 C 4.313615 3.662989 2.712690 3.890115 5.328277 20 C 3.890183 2.713118 3.661995 4.313436 4.815428 21 O 4.672822 3.613816 3.612938 4.672615 5.626096 22 O 5.307438 4.753393 3.288392 4.627270 6.279382 23 O 4.627284 3.288460 4.752205 5.307142 5.413990 6 7 8 9 10 6 H 0.000000 7 H 2.906395 0.000000 8 H 2.278537 1.802193 0.000000 9 C 3.429289 3.448078 3.852907 0.000000 10 H 4.320273 4.447009 4.947943 1.098435 0.000000 11 C 3.852703 2.966942 3.429357 1.353435 2.159041 12 H 4.947733 3.735549 4.320261 2.159039 2.552689 13 H 4.170583 2.576100 2.512698 3.370906 4.317535 14 H 2.512803 4.210592 4.171053 2.186423 2.495164 15 C 2.680506 4.111585 3.254519 2.605984 3.326381 16 H 2.357269 4.485589 3.385157 3.466071 4.166272 17 C 3.253526 3.673970 2.680911 2.968772 3.857312 18 H 3.383547 3.770207 2.357518 3.939304 4.895644 19 C 4.662485 4.815153 4.067978 3.383540 3.976730 20 C 4.067783 5.327700 4.663164 2.891051 3.160480 21 O 5.003108 5.625495 5.003471 3.307454 3.555651 22 O 5.720474 5.413826 4.756516 4.256008 4.783881 23 O 4.756590 6.278568 5.721195 3.478803 3.398957 11 12 13 14 15 11 C 0.000000 12 H 1.098431 0.000000 13 H 2.186420 2.495164 0.000000 14 H 3.370891 4.317512 4.863564 0.000000 15 C 2.968352 3.856784 3.622754 2.421575 0.000000 16 H 3.939008 4.895233 4.388452 2.582997 1.101794 17 C 2.606048 3.326429 2.421196 3.623130 1.493267 18 H 3.466303 4.166630 2.583105 4.388423 2.253495 19 C 2.891440 3.160784 2.929336 4.435657 2.378461 20 C 3.382453 3.975339 4.434619 2.930081 1.500920 21 O 3.306942 3.554793 4.087606 4.088754 2.390765 22 O 3.479837 3.400166 3.097861 5.583066 3.589016 23 O 4.254425 4.781844 5.581823 3.098392 2.501896 16 17 18 19 20 16 H 0.000000 17 C 2.253537 0.000000 18 H 2.587861 1.101807 0.000000 19 C 3.292807 1.500949 2.223383 0.000000 20 C 2.223385 2.378404 3.292897 2.279657 0.000000 21 O 3.288999 2.390736 3.289074 1.406472 1.406488 22 O 4.475968 2.501937 2.925750 1.221546 3.405927 23 O 2.925829 3.588953 4.476117 3.405913 1.221544 21 22 23 21 O 0.000000 22 O 2.230964 0.000000 23 O 2.230959 4.434053 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2735278 0.8738987 0.6587626 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2799087457 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.872105881804E-01 A.U. after 12 cycles Convg = 0.8155D-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=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.48D-06 Max=7.53D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.98D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.38D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.49 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 -0.001198956 -0.000004688 -0.000272180 2 6 -0.039223701 0.013499339 -0.035288996 3 6 -0.039197686 -0.013499755 -0.035314655 4 6 -0.001199237 0.000012541 -0.000278983 5 1 -0.001232315 -0.000464321 0.001570118 6 1 0.001367069 0.000123520 -0.000086292 7 1 -0.001233247 0.000462822 0.001567409 8 1 0.001365122 -0.000121773 -0.000086078 9 6 -0.001726760 0.003388972 0.002369074 10 1 0.003442122 -0.000779376 0.000947564 11 6 -0.001728674 -0.003384881 0.002352982 12 1 0.003440095 0.000783869 0.000946215 13 1 -0.000801045 -0.000705300 -0.000613672 14 1 -0.000805185 0.000705633 -0.000614926 15 6 0.035792692 -0.013027634 0.034814141 16 1 -0.001961824 0.002090551 -0.000520810 17 6 0.035804498 0.013026192 0.034863688 18 1 -0.001956643 -0.002089481 -0.000517741 19 6 0.005191369 0.000123937 0.002974946 20 6 0.005184001 -0.000129083 0.002966063 21 8 0.002962987 -0.000002100 -0.008101430 22 8 -0.001137266 -0.001964507 -0.001840167 23 8 -0.001147417 0.001955525 -0.001836270 ------------------------------------------------------------------- Cartesian Forces: Max 0.039223701 RMS 0.012924961 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 1.81165 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485669 -0.760685 -0.527467 2 6 0 1.279830 -1.322749 0.180064 3 6 0 1.278348 1.323102 0.181111 4 6 0 2.485078 0.762886 -0.526452 5 1 0 3.430570 -1.141490 -0.058595 6 1 0 2.473676 -1.137026 -1.585828 7 1 0 3.429364 1.143781 -0.056415 8 1 0 2.473501 1.140620 -1.584313 9 6 0 0.920605 -0.676156 1.441145 10 1 0 0.537628 -1.280908 2.273745 11 6 0 0.919821 0.675050 1.441698 12 1 0 0.536185 1.278674 2.274808 13 1 0 1.213993 2.428901 0.169610 14 1 0 1.216395 -2.428574 0.167444 15 6 0 -0.094732 -0.750877 -0.940287 16 1 0 0.126389 -1.284835 -1.880222 17 6 0 -0.095123 0.751350 -0.939902 18 1 0 0.125930 1.285824 -1.879576 19 6 0 -1.374571 1.139628 -0.251824 20 6 0 -1.373727 -1.140112 -0.251977 21 8 0 -2.066532 -0.000518 0.193207 22 8 0 -1.870383 2.216043 0.044214 23 8 0 -1.868667 -2.216914 0.044102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506839 0.000000 3 C 2.510354 2.645852 0.000000 4 C 1.523572 2.510311 1.506878 0.000000 5 H 1.121469 2.171520 3.280813 2.177038 0.000000 6 H 1.123345 2.139658 3.256242 2.175333 1.802250 7 H 2.177026 3.280272 2.171507 1.121469 2.285272 8 H 2.175324 3.256695 2.139722 1.123337 2.907202 9 C 2.516348 1.462003 2.390125 2.896525 2.960690 10 H 3.451417 2.221737 3.421790 3.976274 3.718651 11 C 2.896692 2.390090 1.462051 2.516219 3.443045 12 H 3.976458 3.421748 2.221789 3.451271 4.436150 13 H 3.503789 3.752243 1.107730 2.208114 4.208680 14 H 2.208123 1.107714 3.752212 3.503778 2.571041 15 C 2.613232 1.863235 2.728419 3.019628 3.654821 16 H 2.769635 2.361491 3.518158 3.404301 3.775776 17 C 3.019411 2.728865 1.862792 2.613142 4.097567 18 H 3.403641 3.518275 2.361332 2.769474 4.486477 19 C 4.311452 3.646323 2.694267 3.887704 5.322613 20 C 3.887775 2.694694 3.645338 4.311277 4.808188 21 O 4.671162 3.598139 3.597269 4.670958 5.619907 22 O 5.306875 4.739762 3.275759 4.626809 6.275644 23 O 4.626827 3.275828 4.738585 5.306584 5.408234 6 7 8 9 10 6 H 0.000000 7 H 2.907666 0.000000 8 H 2.277647 1.802265 0.000000 9 C 3.433220 3.442198 3.855588 0.000000 10 H 4.320334 4.435188 4.949345 1.098006 0.000000 11 C 3.855386 2.960043 3.433281 1.351206 2.159663 12 H 4.949140 3.717967 4.320308 2.159660 2.559582 13 H 4.169437 2.571088 2.514413 3.368124 4.318279 14 H 2.514520 4.208213 4.169905 2.186499 2.492863 15 C 2.676295 4.097586 3.253975 2.589925 3.318254 16 H 2.370290 4.487102 3.388116 3.468825 4.174275 17 C 3.252986 3.654663 2.676682 2.956156 3.854604 18 H 3.386504 3.775814 2.370518 3.938028 4.899763 19 C 4.666018 4.807909 4.072245 3.380983 3.986727 20 C 4.072061 5.322038 4.666693 2.888923 3.170548 21 O 5.007006 5.619306 5.007362 3.307087 3.570670 22 O 5.724593 5.408067 4.762138 4.255096 4.795622 23 O 4.762223 6.274831 5.725312 3.479325 3.411403 11 12 13 14 15 11 C 0.000000 12 H 1.098003 0.000000 13 H 2.186490 2.492851 0.000000 14 H 3.368109 4.318258 4.857476 0.000000 15 C 2.955746 3.854084 3.613256 2.400164 0.000000 16 H 3.937745 4.899365 4.379101 2.586346 1.103397 17 C 2.589971 3.318280 2.399788 3.613614 1.502227 18 H 3.469030 4.174598 2.586439 4.379059 2.253687 19 C 2.889304 3.170834 2.922412 4.429554 2.384528 20 C 3.379898 3.985340 4.428531 2.923145 1.503696 21 O 3.306573 3.569808 4.082215 4.083348 2.394962 22 O 3.480353 3.412592 3.094254 5.578158 3.595106 23 O 4.253515 4.793589 5.576930 3.094773 2.503024 16 17 18 19 20 16 H 0.000000 17 C 2.253734 0.000000 18 H 2.570659 1.103411 0.000000 19 C 3.283684 1.503727 2.218660 0.000000 20 C 2.218665 2.384470 3.283781 2.279740 0.000000 21 O 3.279860 2.394931 3.279938 1.405986 1.406003 22 O 4.466172 2.503069 2.924301 1.221531 3.405609 23 O 2.924388 3.595040 4.466333 3.405595 1.221528 21 22 23 21 O 0.000000 22 O 2.230205 0.000000 23 O 2.230201 4.432957 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764969 0.8766219 0.6600516 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6219227244 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.956452148544E-01 A.U. after 12 cycles Convg = 0.6439D-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=2.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.92D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.45D-04 Max=7.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.67D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 55 RMS=1.22D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.48D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.18D-08 Max=1.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.96 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 -0.001982228 0.000024575 -0.000360794 2 6 -0.041407434 0.014467633 -0.036413204 3 6 -0.041377169 -0.014467734 -0.036437329 4 6 -0.001983359 -0.000018332 -0.000367617 5 1 -0.001436166 -0.000498156 0.001767484 6 1 0.001495244 0.000094414 -0.000066035 7 1 -0.001437391 0.000496209 0.001764884 8 1 0.001493247 -0.000092621 -0.000065640 9 6 -0.001505555 0.002775005 0.001395264 10 1 0.003651213 -0.000820111 0.000882212 11 6 -0.001508169 -0.002769151 0.001380000 12 1 0.003649138 0.000824993 0.000880909 13 1 -0.000949068 -0.000792804 -0.000751688 14 1 -0.000953205 0.000793119 -0.000752713 15 6 0.037309383 -0.012602937 0.036717461 16 1 -0.001676945 0.002148297 -0.000193313 17 6 0.037317732 0.012601242 0.036764874 18 1 -0.001671887 -0.002146929 -0.000190340 19 6 0.006076460 0.000106783 0.003770113 20 6 0.006069444 -0.000111779 0.003761199 21 8 0.003181344 -0.000002365 -0.009075162 22 8 -0.001171905 -0.002213957 -0.002207372 23 8 -0.001182724 0.002204604 -0.002203193 ------------------------------------------------------------------- Cartesian Forces: Max 0.041407434 RMS 0.013520633 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.07046 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484865 -0.760670 -0.527601 2 6 0 1.265579 -1.317740 0.167647 3 6 0 1.264109 1.318094 0.168686 4 6 0 2.484273 0.762873 -0.526588 5 1 0 3.424466 -1.143553 -0.051112 6 1 0 2.479897 -1.136724 -1.586075 7 1 0 3.423254 1.145835 -0.048942 8 1 0 2.479713 1.140326 -1.584558 9 6 0 0.920140 -0.675280 1.441454 10 1 0 0.552577 -1.284359 2.277273 11 6 0 0.919355 0.674176 1.442001 12 1 0 0.551126 1.282145 2.278331 13 1 0 1.209899 2.425640 0.166336 14 1 0 1.212285 -2.425311 0.164166 15 6 0 -0.081971 -0.755037 -0.927618 16 1 0 0.120300 -1.276332 -1.880741 17 6 0 -0.082361 0.755509 -0.927218 18 1 0 0.119861 1.277327 -1.880082 19 6 0 -1.372381 1.139661 -0.250423 20 6 0 -1.371540 -1.140148 -0.250580 21 8 0 -2.065701 -0.000519 0.190796 22 8 0 -1.870680 2.215453 0.043610 23 8 0 -1.868966 -2.216327 0.043499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510084 0.000000 3 C 2.509247 2.635835 0.000000 4 C 1.523544 2.509209 1.510124 0.000000 5 H 1.120933 2.176921 3.282553 2.178187 0.000000 6 H 1.123303 2.140765 3.253223 2.175087 1.802323 7 H 2.178176 3.282023 2.176911 1.120933 2.289390 8 H 2.175080 3.253680 2.140832 1.123296 2.908628 9 C 2.516512 1.467879 2.389935 2.896202 2.952741 10 H 3.446055 2.227107 3.424204 3.972938 3.699857 11 C 2.896366 2.389892 1.467930 2.516382 3.436438 12 H 3.973121 3.424154 2.227159 3.445906 4.423391 13 H 3.501379 3.743794 1.108875 2.206573 4.206035 14 H 2.206587 1.108857 3.743765 3.501372 2.565734 15 C 2.597825 1.825413 2.704013 3.008403 3.635149 16 H 2.772735 2.347183 3.498499 3.403007 3.779243 17 C 3.008179 2.704447 1.824963 2.597724 4.083116 18 H 3.402335 3.498606 2.347002 2.772554 4.486224 19 C 4.308879 3.629386 2.675551 3.884845 5.316252 20 C 3.884920 2.675976 3.628413 4.308708 4.800153 21 O 4.669215 3.582323 3.581461 4.669011 5.613107 22 O 5.306069 4.725988 3.263097 4.626093 6.271401 23 O 4.626115 3.263165 4.724824 5.305782 5.401872 6 7 8 9 10 6 H 0.000000 7 H 2.909086 0.000000 8 H 2.277051 1.802337 0.000000 9 C 3.436816 3.435596 3.858166 0.000000 10 H 4.319932 4.422431 4.950423 1.097576 0.000000 11 C 3.857966 2.952098 3.436870 1.349456 2.160570 12 H 4.950224 3.699175 4.319892 2.160566 2.566504 13 H 4.168246 2.565772 2.515967 3.365351 4.318821 14 H 2.516076 4.205577 4.168713 2.186189 2.490423 15 C 2.672531 4.083135 3.253644 2.573537 3.309707 16 H 2.382019 4.486857 3.390396 3.469580 4.180431 17 C 3.252662 3.634977 2.672902 2.943259 3.851359 18 H 3.388784 3.779256 2.382227 3.935191 4.902355 19 C 4.669684 4.799870 4.076586 3.378182 3.996322 20 C 4.076411 5.315677 4.670354 2.886326 3.180104 21 O 5.011057 5.612506 5.011407 3.306764 3.585667 22 O 5.728917 5.401702 4.767888 4.254290 4.807298 23 O 4.767983 6.270588 5.729634 3.479687 3.423768 11 12 13 14 15 11 C 0.000000 12 H 1.097572 0.000000 13 H 2.186176 2.490398 0.000000 14 H 3.365336 4.318802 4.850951 0.000000 15 C 2.942856 3.850848 3.603105 2.378425 0.000000 16 H 3.934919 4.901968 4.368334 2.587320 1.105036 17 C 2.573567 3.309712 2.378052 3.603448 1.510546 18 H 3.469758 4.180719 2.587398 4.368280 2.253537 19 C 2.886699 3.180374 2.914721 4.422828 2.390321 20 C 3.377099 3.994938 4.421819 2.915443 1.506545 21 O 3.306249 3.584802 4.076321 4.077439 2.399027 22 O 3.480708 3.424936 3.090179 5.572782 3.600913 23 O 4.252711 4.805271 5.571567 3.090687 2.504354 16 17 18 19 20 16 H 0.000000 17 C 2.253587 0.000000 18 H 2.553660 1.105052 0.000000 19 C 3.274608 1.506578 2.213939 0.000000 20 C 2.213946 2.390259 3.274713 2.279809 0.000000 21 O 3.270713 2.398994 3.270797 1.405481 1.405499 22 O 4.456421 2.504402 2.922828 1.221509 3.405253 23 O 2.922922 3.600842 4.456593 3.405238 1.221506 21 22 23 21 O 0.000000 22 O 2.229401 0.000000 23 O 2.229396 4.431781 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796336 0.8794645 0.6613883 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9898269915 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104385732663 A.U. after 12 cycles Convg = 0.8044D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.64D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.65D-06 Max=6.65D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.00D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002775006 0.000052198 -0.000433320 2 6 -0.042788949 0.015101782 -0.036901530 3 6 -0.042751649 -0.015099987 -0.036921009 4 6 -0.002776525 -0.000047521 -0.000440119 5 1 -0.001627174 -0.000520391 0.001942309 6 1 0.001598864 0.000059162 -0.000038684 7 1 -0.001628536 0.000518000 0.001939718 8 1 0.001596749 -0.000057352 -0.000038120 9 6 -0.001255977 0.002255935 0.000447392 10 1 0.003810459 -0.000847972 0.000793661 11 6 -0.001258969 -0.002248323 0.000433339 12 1 0.003808322 0.000853177 0.000792443 13 1 -0.001083848 -0.000859868 -0.000874599 14 1 -0.001088004 0.000860257 -0.000875445 15 6 0.038067254 -0.012050792 0.037974498 16 1 -0.001379515 0.002171286 0.000113775 17 6 0.038069601 0.012047403 0.038016946 18 1 -0.001374711 -0.002169710 0.000116514 19 6 0.006901447 0.000087228 0.004522565 20 6 0.006895012 -0.000092141 0.004513826 21 8 0.003392815 -0.000002677 -0.009959450 22 8 -0.001170095 -0.002434712 -0.002564541 23 8 -0.001181565 0.002425020 -0.002560168 ------------------------------------------------------------------- Cartesian Forces: Max 0.042788949 RMS 0.013877528 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.32928 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483813 -0.760647 -0.527753 2 6 0 1.251254 -1.312667 0.155391 3 6 0 1.249797 1.313021 0.156425 4 6 0 2.483221 0.762851 -0.526742 5 1 0 3.417749 -1.145648 -0.043110 6 1 0 2.486373 -1.136577 -1.586201 7 1 0 3.416532 1.147920 -0.040950 8 1 0 2.486181 1.140186 -1.584682 9 6 0 0.919771 -0.674582 1.441450 10 1 0 0.567815 -1.287839 2.280358 11 6 0 0.918985 0.673481 1.441993 12 1 0 0.566355 1.285645 2.281411 13 1 0 1.205377 2.422208 0.162669 14 1 0 1.207747 -2.421877 0.160496 15 6 0 -0.069309 -0.758923 -0.914868 16 1 0 0.115468 -1.267912 -1.880052 17 6 0 -0.069699 0.759394 -0.914455 18 1 0 0.115047 1.268914 -1.879383 19 6 0 -1.369969 1.139688 -0.248806 20 6 0 -1.369130 -1.140177 -0.248965 21 8 0 -2.064832 -0.000520 0.188218 22 8 0 -1.870968 2.214823 0.042929 23 8 0 -1.869257 -2.215700 0.042819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513478 0.000000 3 C 2.508185 2.625689 0.000000 4 C 1.523498 2.508151 1.513519 0.000000 5 H 1.120420 2.181972 3.284034 2.179360 0.000000 6 H 1.123229 2.142352 3.250600 2.174923 1.802408 7 H 2.179350 3.283514 2.181961 1.120420 2.293569 8 H 2.174918 3.251059 2.142422 1.123222 2.910206 9 C 2.516226 1.473425 2.389722 2.895577 2.943759 10 H 3.440125 2.232305 3.426465 3.969120 3.679788 11 C 2.895740 2.389672 1.473476 2.516096 3.429079 12 H 3.969302 3.426408 2.232355 3.439973 4.409652 13 H 3.498806 3.735164 1.110094 2.204913 4.203157 14 H 2.204930 1.110075 3.735137 3.498803 2.560142 15 C 2.582304 1.787729 2.679677 2.996973 3.615120 16 H 2.774002 2.331317 3.477809 3.400249 3.780789 17 C 2.996746 2.680098 1.787277 2.582196 4.068258 18 H 3.399570 3.477906 2.331120 2.773803 4.484401 19 C 4.305894 3.612234 2.656583 3.881537 5.309173 20 C 3.881615 2.657003 3.611274 4.305726 4.791306 21 O 4.666967 3.566403 3.565553 4.666764 5.605669 22 O 5.305018 4.712123 3.250431 4.625117 6.266633 23 O 4.625143 3.250497 4.710974 5.304736 5.394889 6 7 8 9 10 6 H 0.000000 7 H 2.910657 0.000000 8 H 2.276763 1.802421 0.000000 9 C 3.440110 3.428241 3.860634 0.000000 10 H 4.319030 4.408693 4.951157 1.097143 0.000000 11 C 3.860437 2.943119 3.440156 1.348063 2.161701 12 H 4.950965 3.679108 4.318977 2.161696 2.573485 13 H 4.167067 2.560171 2.517394 3.362582 4.319205 14 H 2.517505 4.202708 4.167533 2.185592 2.487844 15 C 2.669236 4.068276 3.253581 2.556879 3.300780 16 H 2.392653 4.485037 3.392117 3.468619 4.184975 17 C 3.252607 3.614937 2.669593 2.930124 3.847650 18 H 3.390506 3.780777 2.392843 3.930991 4.903613 19 C 4.673477 4.791019 4.080987 3.375122 4.005566 20 C 4.080823 5.308597 4.674142 2.883287 3.189205 21 O 5.015243 5.605067 5.015586 3.306479 3.600704 22 O 5.733443 5.394717 4.773752 4.253557 4.818961 23 O 4.773859 6.265821 5.734157 3.479927 3.436106 11 12 13 14 15 11 C 0.000000 12 H 1.097140 0.000000 13 H 2.185575 2.487808 0.000000 14 H 3.362567 4.319188 4.844086 0.000000 15 C 2.929728 3.847146 3.592424 2.356416 0.000000 16 H 3.930728 4.903236 4.356328 2.586222 1.106702 17 C 2.556898 3.300768 2.356050 3.592753 1.518317 18 H 3.468774 4.185232 2.586288 4.356264 2.253086 19 C 2.883654 3.189460 2.906300 4.415529 2.395847 20 C 3.374042 4.004187 4.414534 2.907010 1.509409 21 O 3.305963 3.599836 4.069955 4.071058 2.402933 22 O 3.480941 3.437254 3.085652 5.566982 3.606455 23 O 4.251981 4.816941 5.565782 3.086148 2.505828 16 17 18 19 20 16 H 0.000000 17 C 2.253138 0.000000 18 H 2.536826 1.106719 0.000000 19 C 3.265582 1.509442 2.209242 0.000000 20 C 2.209251 2.395780 3.265694 2.279865 0.000000 21 O 3.261554 2.402897 3.261642 1.404955 1.404973 22 O 4.446709 2.505878 2.921349 1.221484 3.404859 23 O 2.921449 3.606378 4.446892 3.404844 1.221481 21 22 23 21 O 0.000000 22 O 2.228550 0.000000 23 O 2.228545 4.430523 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2829167 0.8824195 0.6627701 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3819109467 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113270059737 A.U. after 12 cycles Convg = 0.7090D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.43D-05 Max=3.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.46D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-06 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.83D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.63D-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 -0.003543730 0.000077302 -0.000484499 2 6 -0.043195561 0.015317153 -0.036627252 3 6 -0.043148071 -0.015311565 -0.036638511 4 6 -0.003545052 -0.000074102 -0.000491182 5 1 -0.001799254 -0.000530226 0.002090713 6 1 0.001676147 0.000019538 -0.000004624 7 1 -0.001800596 0.000527382 0.002088007 8 1 0.001673847 -0.000017740 -0.000003908 9 6 -0.000976184 0.001818478 -0.000436572 10 1 0.003922128 -0.000863460 0.000688981 11 6 -0.000979188 -0.001809138 -0.000448912 12 1 0.003919929 0.000868903 0.000687911 13 1 -0.001199496 -0.000900493 -0.000977348 14 1 -0.001203710 0.000901073 -0.000978098 15 6 0.037906238 -0.011335804 0.038429347 16 1 -0.001089644 0.002163197 0.000383142 17 6 0.037899781 0.011329097 0.038463560 18 1 -0.001085217 -0.002161532 0.000385483 19 6 0.007631424 0.000069419 0.005211894 20 6 0.007625874 -0.000074407 0.005203661 21 8 0.003594025 -0.000003077 -0.010741750 22 8 -0.001135785 -0.002620946 -0.002902255 23 8 -0.001147905 0.002610948 -0.002897785 ------------------------------------------------------------------- Cartesian Forces: Max 0.043195561 RMS 0.013939083 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= -0.0026812438 Current lowest Hessian eigenvalue = 0.0002536438 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58810 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482505 -0.760615 -0.527918 2 6 0 1.236887 -1.307570 0.143297 3 6 0 1.235449 1.307926 0.144329 4 6 0 2.481913 0.762820 -0.526909 5 1 0 3.410365 -1.147769 -0.034524 6 1 0 2.493140 -1.136595 -1.586184 7 1 0 3.409142 1.150028 -0.032375 8 1 0 2.492938 1.140210 -1.584662 9 6 0 0.919500 -0.674018 1.441163 10 1 0 0.583494 -1.291378 2.283027 11 6 0 0.918713 0.672921 1.441703 12 1 0 0.582025 1.289206 2.284077 13 1 0 1.200416 2.418652 0.158621 14 1 0 1.202769 -2.418318 0.156445 15 6 0 -0.056795 -0.762563 -0.902046 16 1 0 0.111714 -1.259513 -1.878345 17 6 0 -0.057189 0.763030 -0.901623 18 1 0 0.111309 1.260522 -1.877667 19 6 0 -1.367319 1.139711 -0.246961 20 6 0 -1.366481 -1.140201 -0.247123 21 8 0 -2.063910 -0.000520 0.185443 22 8 0 -1.871245 2.214147 0.042163 23 8 0 -1.869538 -2.215027 0.042054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516988 0.000000 3 C 2.507176 2.615497 0.000000 4 C 1.523435 2.507145 1.517028 0.000000 5 H 1.119932 2.186586 3.285223 2.180554 0.000000 6 H 1.123122 2.144414 3.248407 2.174848 1.802519 7 H 2.180545 3.284713 2.186573 1.119933 2.297799 8 H 2.174846 3.248866 2.144486 1.123114 2.911949 9 C 2.515505 1.478708 2.389499 2.894641 2.933684 10 H 3.433565 2.237327 3.428623 3.964778 3.658260 11 C 2.894802 2.389442 1.478760 2.515374 3.420889 12 H 3.964960 3.428561 2.237372 3.433410 4.394800 13 H 3.496116 3.726431 1.111370 2.203171 4.200063 14 H 2.203192 1.111350 3.726407 3.496114 2.554259 15 C 2.566714 1.750253 2.655508 2.985390 3.594742 16 H 2.773663 2.314165 3.456261 3.396182 3.780643 17 C 2.985163 2.655913 1.749811 2.566602 4.053016 18 H 3.395495 3.456344 2.313959 2.773448 4.481161 19 C 4.302478 3.594909 2.637386 3.877757 5.301316 20 C 3.877838 2.637796 3.593967 4.302313 4.781580 21 O 4.664389 3.550411 3.549577 4.664187 5.597522 22 O 5.303711 4.698213 3.237781 4.623871 6.261291 23 O 4.623901 3.237839 4.697084 5.303434 5.387232 6 7 8 9 10 6 H 0.000000 7 H 2.912392 0.000000 8 H 2.276806 1.802531 0.000000 9 C 3.443132 3.420056 3.862998 0.000000 10 H 4.317581 4.393842 4.951527 1.096708 0.000000 11 C 3.862806 2.933049 3.443171 1.346940 2.163023 12 H 4.951343 3.657583 4.317514 2.163017 2.580585 13 H 4.165964 2.554282 2.518742 3.359827 4.319493 14 H 2.518854 4.199622 4.166426 2.184794 2.485126 15 C 2.666480 4.053030 3.253867 2.540004 3.291551 16 H 2.402428 4.481800 3.393399 3.466188 4.188151 17 C 3.252903 3.594553 2.666825 2.916793 3.843575 18 H 3.391791 3.780610 2.402600 3.925590 4.903726 19 C 4.677417 4.781290 4.085465 3.371783 4.014562 20 C 4.085312 5.300740 4.678077 2.879817 3.197955 21 O 5.019566 5.596920 5.019901 3.306232 3.615926 22 O 5.738192 5.387059 4.779749 4.252877 4.830727 23 O 4.779867 6.260479 5.738904 3.480078 3.448543 11 12 13 14 15 11 C 0.000000 12 H 1.096705 0.000000 13 H 2.184773 2.485079 0.000000 14 H 3.359811 4.319476 4.836970 0.000000 15 C 2.916400 3.843075 3.581302 2.334186 0.000000 16 H 3.925336 4.903358 4.343202 2.583331 1.108384 17 C 2.540016 3.291526 2.333832 3.581616 1.525593 18 H 3.466323 4.188378 2.583387 4.343127 2.252325 19 C 2.880177 3.198194 2.897145 4.407681 2.401095 20 C 3.370705 4.013186 4.406702 2.897843 1.512221 21 O 3.305715 3.615057 4.063120 4.064207 2.406627 22 O 3.481086 3.449671 3.080664 5.560787 3.611726 23 O 4.251306 4.828713 5.559603 3.081149 2.507392 16 17 18 19 20 16 H 0.000000 17 C 2.252376 0.000000 18 H 2.520035 1.108400 0.000000 19 C 3.256567 1.512254 2.204572 0.000000 20 C 2.204582 2.401022 3.256686 2.279912 0.000000 21 O 3.252326 2.406586 3.252419 1.404400 1.404419 22 O 4.436980 2.507444 2.919875 1.221453 3.404427 23 O 2.919982 3.611642 4.437175 3.404411 1.221450 21 22 23 21 O 0.000000 22 O 2.227645 0.000000 23 O 2.227640 4.429174 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863299 0.8854846 0.6641969 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7972793761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122093970302 A.U. after 12 cycles Convg = 0.5975D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.11D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=5.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.06D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.98D-07 Max=6.51D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.52D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.65D-08 Max=9.41D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004255533 0.000098300 -0.000506967 2 6 -0.042387489 0.015004971 -0.035402986 3 6 -0.042327053 -0.014993651 -0.035402531 4 6 -0.004255994 -0.000096449 -0.000513406 5 1 -0.001944268 -0.000525394 0.002206958 6 1 0.001723775 -0.000023234 0.000036090 7 1 -0.001945360 0.000522094 0.002204012 8 1 0.001721223 0.000024985 0.000036930 9 6 -0.000656265 0.001444750 -0.001226837 10 1 0.003983704 -0.000864907 0.000573767 11 6 -0.000658837 -0.001433720 -0.001236823 12 1 0.003981452 0.000870479 0.000572941 13 1 -0.001289877 -0.000907176 -0.001054952 14 1 -0.001294212 0.000908080 -0.001055723 15 6 0.036600633 -0.010386659 0.037865641 16 1 -0.000820842 0.002122855 0.000600858 17 6 0.036583051 0.010375110 0.037888444 18 1 -0.000816898 -0.002121242 0.000602617 19 6 0.008225610 0.000057642 0.005817960 20 6 0.008221289 -0.000062934 0.005810664 21 8 0.003771112 -0.000003587 -0.011401210 22 8 -0.001073226 -0.002763764 -0.003209946 23 8 -0.001085996 0.002753450 -0.003205502 ------------------------------------------------------------------- Cartesian Forces: Max 0.042387489 RMS 0.013627394 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84693 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480917 -0.760576 -0.528090 2 6 0 1.222515 -1.302498 0.131373 3 6 0 1.221099 1.302860 0.132408 4 6 0 2.480325 0.762781 -0.527084 5 1 0 3.402199 -1.149914 -0.025220 6 1 0 2.500281 -1.136797 -1.585992 7 1 0 3.400974 1.152159 -0.023085 8 1 0 2.500068 1.140420 -1.584466 9 6 0 0.919340 -0.673558 1.440611 10 1 0 0.599881 -1.295024 2.285318 11 6 0 0.918552 0.672464 1.441147 12 1 0 0.598403 1.292875 2.286365 13 1 0 1.194967 2.415019 0.154167 14 1 0 1.197301 -2.414681 0.151987 15 6 0 -0.044499 -0.765959 -0.889157 16 1 0 0.108865 -1.251037 -1.875779 17 6 0 -0.044901 0.766421 -0.888729 18 1 0 0.108476 1.252051 -1.875095 19 6 0 -1.364396 1.139732 -0.244857 20 6 0 -1.363559 -1.140223 -0.245021 21 8 0 -2.062915 -0.000521 0.182414 22 8 0 -1.871514 2.213417 0.041294 23 8 0 -1.869809 -2.214299 0.041186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520575 0.000000 3 C 2.506225 2.605358 0.000000 4 C 1.523357 2.506198 1.520613 0.000000 5 H 1.119474 2.190623 3.286053 2.181770 0.000000 6 H 1.122976 2.146972 3.246711 2.174875 1.802675 7 H 2.181763 3.285556 2.190603 1.119475 2.302074 8 H 2.174875 3.247167 2.147045 1.122968 2.913883 9 C 2.514335 1.483773 2.389284 2.893366 2.922356 10 H 3.426251 2.242143 3.430733 3.959828 3.634919 11 C 2.893524 2.389220 1.483823 2.514204 3.411715 12 H 3.960010 3.430665 2.242182 3.426095 4.378575 13 H 3.493358 3.717689 1.112680 2.201395 4.196761 14 H 2.201417 1.112660 3.717668 3.493358 2.548061 15 C 2.551103 1.713091 2.631605 2.973698 3.574009 16 H 2.771903 2.295980 3.433987 3.390908 3.779000 17 C 2.973473 2.631991 1.712671 2.550993 4.037386 18 H 3.390217 3.434053 2.295775 2.771676 4.476616 19 C 4.298584 3.577449 2.617962 3.873451 5.292556 20 C 3.873533 2.618355 3.576530 4.298422 4.770835 21 O 4.661428 3.534374 3.533561 4.661228 5.588532 22 O 5.302121 4.684312 3.225162 4.622326 6.255275 23 O 4.622360 3.225210 4.683209 5.301849 5.378792 6 7 8 9 10 6 H 0.000000 7 H 2.914317 0.000000 8 H 2.277217 1.802687 0.000000 9 C 3.445909 3.410887 3.865269 0.000000 10 H 4.315507 4.377619 4.951497 1.096269 0.000000 11 C 3.865083 2.921728 3.445940 1.346022 2.164529 12 H 4.951323 3.634248 4.315427 2.164523 2.587900 13 H 4.165021 2.548078 2.520067 3.357114 4.319763 14 H 2.520182 4.196327 4.165478 2.183877 2.482265 15 C 2.664396 4.037392 3.254620 2.522963 3.282138 16 H 2.411617 4.477254 3.394374 3.462483 4.190198 17 C 3.253670 3.573819 2.664731 2.903295 3.839254 18 H 3.392773 3.778950 2.411771 3.919104 4.902867 19 C 4.681555 4.770543 4.090065 3.368126 4.023457 20 C 4.089924 5.291979 4.682207 2.875893 3.206505 21 O 5.024057 5.587932 5.024383 3.306038 3.631587 22 O 5.743221 5.378618 4.785932 4.252244 4.842788 23 O 4.786064 6.254464 5.743928 3.480176 3.461295 11 12 13 14 15 11 C 0.000000 12 H 1.096266 0.000000 13 H 2.183854 2.482210 0.000000 14 H 3.357096 4.319747 4.829701 0.000000 15 C 2.902903 3.838758 3.569793 2.311781 0.000000 16 H 3.918858 4.902507 4.329003 2.578875 1.110065 17 C 2.522972 3.282105 2.311446 3.570093 1.532380 18 H 3.462601 4.190399 2.578927 4.328917 2.251186 19 C 2.876248 3.206730 2.887199 4.399276 2.406015 20 C 3.367051 4.022086 4.398313 2.887882 1.514895 21 O 3.305521 3.630716 4.055790 4.056859 2.410013 22 O 3.481177 3.462402 3.075173 5.554203 3.616684 23 O 4.250677 4.840782 5.553036 3.075646 2.508981 16 17 18 19 20 16 H 0.000000 17 C 2.251233 0.000000 18 H 2.503088 1.110081 0.000000 19 C 3.247488 1.514925 2.199919 0.000000 20 C 2.199929 2.405933 3.247615 2.279955 0.000000 21 O 3.242928 2.409965 3.243027 1.403805 1.403823 22 O 4.427134 2.509034 2.918412 1.221414 3.403954 23 O 2.918524 3.616591 4.427339 3.403937 1.221410 21 22 23 21 O 0.000000 22 O 2.226674 0.000000 23 O 2.226667 4.427717 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898636 0.8886650 0.6656716 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2361501040 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.130601221948 A.U. after 12 cycles Convg = 0.5538D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.82D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=5.01D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.09D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.71D-07 Max=5.67D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.80D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.50D-08 Max=8.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.71D-09 Max=9.52D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004872759 0.000112103 -0.000489297 2 6 -0.040088372 0.014042542 -0.033013138 3 6 -0.040013761 -0.014023978 -0.032998425 4 6 -0.004871593 -0.000111433 -0.000495315 5 1 -0.002050512 -0.000501727 0.002281976 6 1 0.001736097 -0.000068191 0.000083615 7 1 -0.002051094 0.000497972 0.002278652 8 1 0.001733238 0.000069852 0.000084535 9 6 -0.000279072 0.001118028 -0.001892463 10 1 0.003987283 -0.000848077 0.000452989 11 6 -0.000280716 -0.001105341 -0.001899350 12 1 0.003985014 0.000853637 0.000452529 13 1 -0.001347380 -0.000870768 -0.001101201 14 1 -0.001351894 0.000872119 -0.001102122 15 6 0.033894659 -0.009118472 0.036031141 16 1 -0.000583399 0.002044303 0.000753549 17 6 0.033865165 0.009101150 0.036040268 18 1 -0.000580028 -0.002042913 0.000754557 19 6 0.008630998 0.000056547 0.006315099 20 6 0.008628273 -0.000062428 0.006309272 21 8 0.003897229 -0.000004245 -0.011903563 22 8 -0.000986970 -0.002848972 -0.003473800 23 8 -0.001000406 0.002838292 -0.003469507 ------------------------------------------------------------------- Cartesian Forces: Max 0.040088372 RMS 0.012854789 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10575 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478997 -0.760530 -0.528259 2 6 0 1.208179 -1.297521 0.119647 3 6 0 1.206795 1.297891 0.120690 4 6 0 2.478405 0.762736 -0.527255 5 1 0 3.393055 -1.152073 -0.014958 6 1 0 2.507944 -1.137222 -1.585569 7 1 0 3.391828 1.154300 -0.012838 8 1 0 2.507718 1.140852 -1.584039 9 6 0 0.919325 -0.673177 1.439792 10 1 0 0.617413 -1.298844 2.287273 11 6 0 0.918537 0.672089 1.440326 12 1 0 0.615924 1.296719 2.288319 13 1 0 1.188926 2.411376 0.149244 14 1 0 1.191240 -2.411030 0.147060 15 6 0 -0.032534 -0.769082 -0.876211 16 1 0 0.106759 -1.242339 -1.872485 17 6 0 -0.032950 0.769537 -0.875782 18 1 0 0.106383 1.243359 -1.871798 19 6 0 -1.361138 1.139757 -0.242427 20 6 0 -1.360302 -1.140251 -0.242593 21 8 0 -2.061820 -0.000523 0.179034 22 8 0 -1.871776 2.212617 0.040291 23 8 0 -1.870076 -2.213502 0.040185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524178 0.000000 3 C 2.505341 2.595413 0.000000 4 C 1.523266 2.505317 1.524211 0.000000 5 H 1.119056 2.193845 3.286406 2.183008 0.000000 6 H 1.122782 2.150081 3.245626 2.175027 1.802904 7 H 2.183002 3.285925 2.193814 1.119057 2.306375 8 H 2.175029 3.246076 2.150154 1.122775 2.916049 9 C 2.512654 1.488631 2.389096 2.891686 2.909464 10 H 3.417966 2.246688 3.432854 3.954108 3.609155 11 C 2.891844 2.389027 1.488677 2.512525 3.401273 12 H 3.954292 3.432781 2.246718 3.417810 4.360519 13 H 3.490599 3.709065 1.113994 2.199641 4.193247 14 H 2.199664 1.113975 3.709048 3.490599 2.541498 15 C 2.535534 1.676410 2.608089 2.961934 3.552901 16 H 2.768861 2.277007 3.411099 3.384475 3.776016 17 C 2.961714 2.608450 1.676031 2.535433 4.021332 18 H 3.383780 3.411141 2.276815 2.768625 4.470812 19 C 4.294115 3.559889 2.598295 3.868509 5.282668 20 C 3.868592 2.598662 3.559002 4.293956 4.758819 21 O 4.657992 3.518327 3.517545 4.657794 5.578473 22 O 5.300196 4.670492 3.212598 4.620427 6.248411 23 O 4.620464 3.212630 4.669422 5.299931 5.369378 6 7 8 9 10 6 H 0.000000 7 H 2.916472 0.000000 8 H 2.278075 1.802915 0.000000 9 C 3.448457 3.400453 3.867460 0.000000 10 H 4.312672 4.359565 4.951002 1.095826 0.000000 11 C 3.867282 2.908846 3.448480 1.345267 2.166234 12 H 4.950840 3.608497 4.312578 2.166228 2.595563 13 H 4.164365 2.541513 2.521450 3.354499 4.320130 14 H 2.521567 4.192819 4.164814 2.182939 2.479264 15 C 2.663221 4.021327 3.256033 2.505813 3.272722 16 H 2.420549 4.471448 3.395203 3.457656 4.191366 17 C 3.255099 3.552720 2.663549 2.889659 3.834851 18 H 3.393610 3.775952 2.420686 3.911599 4.901206 19 C 4.685985 4.758530 4.094870 3.364090 4.032471 20 C 4.094743 5.282091 4.686628 2.871458 3.215078 21 O 5.028783 5.577876 5.029099 3.305933 3.648095 22 O 5.748634 5.369208 4.792400 4.251665 4.855445 23 O 4.792548 6.247603 5.749336 3.480266 3.474709 11 12 13 14 15 11 C 0.000000 12 H 1.095823 0.000000 13 H 2.182916 2.479200 0.000000 14 H 3.354479 4.320113 4.822407 0.000000 15 C 2.889265 3.834355 3.557926 2.289257 0.000000 16 H 3.911360 4.900853 4.313712 2.573032 1.111727 17 C 2.505829 3.272689 2.288950 3.558209 1.538619 18 H 3.457760 4.191545 2.573086 4.313613 2.249536 19 C 2.871809 3.215290 2.876325 4.390264 2.410505 20 C 3.363019 4.031105 4.389322 2.876990 1.517301 21 O 3.305418 3.647222 4.047899 4.048946 2.412929 22 O 3.481260 3.475795 3.069084 5.547214 3.621231 23 O 4.250105 4.853448 5.546069 3.069542 2.510516 16 17 18 19 20 16 H 0.000000 17 C 2.249574 0.000000 18 H 2.485699 1.111741 0.000000 19 C 3.238239 1.517328 2.195267 0.000000 20 C 2.195276 2.410411 3.238374 2.280008 0.000000 21 O 3.233199 2.412870 3.233305 1.403147 1.403167 22 O 4.417017 2.510568 2.916961 1.221356 3.403433 23 O 2.917077 3.621126 4.417234 3.403415 1.221352 21 22 23 21 O 0.000000 22 O 2.225613 0.000000 23 O 2.225606 4.426120 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935152 0.8919755 0.6672015 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7000975603 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138481830278 A.U. after 12 cycles Convg = 0.4630D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=4.87D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.64D-07 Max=7.84D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.83D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.38D-08 Max=9.40D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.62D-09 Max=8.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.21 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 -0.005345902 0.000113126 -0.000413561 2 6 -0.036027612 0.012310622 -0.029252398 3 6 -0.035940694 -0.012284427 -0.029223098 4 6 -0.005342342 -0.000113419 -0.000418941 5 1 -0.002100577 -0.000452584 0.002301064 6 1 0.001703958 -0.000114186 0.000138172 7 1 -0.002100360 0.000448405 0.002297233 8 1 0.001700770 0.000115692 0.000139106 9 6 0.000180870 0.000823907 -0.002393848 10 1 0.003917919 -0.000805244 0.000331668 11 6 0.000180703 -0.000809599 -0.002396864 12 1 0.003915710 0.000810616 0.000331710 13 1 -0.001361377 -0.000781115 -0.001107265 14 1 -0.001366105 0.000782978 -0.001108469 15 6 0.029551565 -0.007457244 0.032667978 16 1 -0.000387087 0.001916510 0.000827029 17 6 0.029512323 0.007434515 0.032663322 18 1 -0.000384349 -0.001915532 0.000827178 19 6 0.008773026 0.000071267 0.006664435 20 6 0.008772141 -0.000078069 0.006660645 21 8 0.003926567 -0.000005063 -0.012192349 22 8 -0.000882534 -0.002853297 -0.003673376 23 8 -0.000896614 0.002842141 -0.003669371 ------------------------------------------------------------------- Cartesian Forces: Max 0.036027612 RMS 0.011539032 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36456 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476643 -0.760481 -0.528401 2 6 0 1.193955 -1.292756 0.108183 3 6 0 1.192609 1.293139 0.109241 4 6 0 2.476054 0.762686 -0.527399 5 1 0 3.382598 -1.154211 -0.003322 6 1 0 2.516382 -1.137947 -1.584812 7 1 0 3.381375 1.156416 -0.001223 8 1 0 2.516139 1.141584 -1.583277 9 6 0 0.919530 -0.672864 1.438683 10 1 0 0.636817 -1.302926 2.288950 11 6 0 0.918743 0.671782 1.439217 12 1 0 0.635317 1.300827 2.289998 13 1 0 1.182105 2.407829 0.143727 14 1 0 1.184394 -2.407472 0.141535 15 6 0 -0.021100 -0.771853 -0.863233 16 1 0 0.105223 -1.233224 -1.868578 17 6 0 -0.021533 0.772298 -0.862808 18 1 0 0.104859 1.234246 -1.867892 19 6 0 -1.357433 1.139796 -0.239548 20 6 0 -1.356597 -1.140293 -0.239715 21 8 0 -2.060587 -0.000525 0.175132 22 8 0 -1.872041 2.211722 0.039097 23 8 0 -1.870345 -2.212611 0.038992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527693 0.000000 3 C 2.504533 2.585896 0.000000 4 C 1.523168 2.504513 1.527718 0.000000 5 H 1.118698 2.195857 3.286069 2.184256 0.000000 6 H 1.122526 2.153837 3.245362 2.175352 1.803249 7 H 2.184250 3.285608 2.195812 1.118700 2.310628 8 H 2.175356 3.245800 2.153907 1.122519 2.918507 9 C 2.510318 1.493254 2.388965 2.889472 2.894439 10 H 3.408324 2.250834 3.435053 3.947324 3.579936 11 C 2.889628 2.388892 1.493293 2.510191 3.389064 12 H 3.947511 3.434977 2.250852 3.408171 4.339825 13 H 3.487947 3.700774 1.115272 2.198001 4.189501 14 H 2.198022 1.115255 3.700761 3.487945 2.534511 15 C 2.520111 1.640532 2.585148 2.950148 3.531403 16 H 2.764632 2.257535 3.387726 3.376870 3.771818 17 C 2.949936 2.585475 1.640212 2.520026 4.004780 18 H 3.376171 3.387734 2.257370 2.764390 4.463734 19 C 4.288896 3.542288 2.578349 3.862731 5.271259 20 C 3.862813 2.578680 3.541442 4.288742 4.745108 21 O 4.653917 3.502340 3.501598 4.653724 5.566965 22 O 5.297839 4.656873 3.200124 4.618068 6.240396 23 O 4.618108 3.200133 4.655846 5.297582 5.358677 6 7 8 9 10 6 H 0.000000 7 H 2.918916 0.000000 8 H 2.279532 1.803260 0.000000 9 C 3.450763 3.388255 3.869576 0.000000 10 H 4.308831 4.338877 4.949911 1.095381 0.000000 11 C 3.869409 2.893837 3.450776 1.344646 2.168178 12 H 4.949766 3.579299 4.308724 2.168171 2.603753 13 H 4.164213 2.534528 2.523007 3.352092 4.320766 14 H 2.523125 4.189081 4.164651 2.182112 2.476137 15 C 2.663366 4.004762 3.258418 2.488654 3.263610 16 H 2.429669 4.464365 3.396119 3.451822 4.191955 17 C 3.257506 3.531240 2.663687 2.875927 3.830608 18 H 3.394537 3.771745 2.429787 3.903100 4.898934 19 C 4.690874 4.744826 4.100021 3.359577 4.041933 20 C 4.099910 5.270686 4.691504 2.866403 3.224018 21 O 5.033863 5.566377 5.034166 3.306009 3.666123 22 O 5.754618 5.358514 4.799314 4.251181 4.869184 23 O 4.799481 6.239593 5.755312 3.480425 3.489369 11 12 13 14 15 11 C 0.000000 12 H 1.095379 0.000000 13 H 2.182089 2.476067 0.000000 14 H 3.352067 4.320747 4.815301 0.000000 15 C 2.875528 3.830111 3.545708 2.266721 0.000000 16 H 3.902867 4.898588 4.297244 2.565935 1.113346 17 C 2.488683 3.263584 2.266455 3.545970 1.544151 18 H 3.451918 4.192119 2.566002 4.297127 2.247141 19 C 2.866752 3.224219 2.864273 4.380550 2.414368 20 C 3.358511 4.040573 4.379635 2.864914 1.519235 21 O 3.305497 3.665252 4.039332 4.040350 2.415089 22 O 3.481411 3.490434 3.062224 5.539787 3.625176 23 O 4.249631 4.867198 5.538671 3.062665 2.511872 16 17 18 19 20 16 H 0.000000 17 C 2.247166 0.000000 18 H 2.467470 1.113357 0.000000 19 C 3.228672 1.519256 2.190599 0.000000 20 C 2.190605 2.414259 3.228816 2.280089 0.000000 21 O 3.222891 2.415018 3.223005 1.402396 1.402416 22 O 4.406410 2.511922 2.915510 1.221266 3.402855 23 O 2.915629 3.625056 4.406638 3.402836 1.221261 21 22 23 21 O 0.000000 22 O 2.224430 0.000000 23 O 2.224421 4.424333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972877 0.8954447 0.6687986 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1921978590 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145382659402 A.U. after 12 cycles Convg = 0.4181D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=3.17D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.08D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.97D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=8.29D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005601541 0.000091960 -0.000251680 2 6 -0.030012018 0.009726632 -0.023986374 3 6 -0.029919491 -0.009694373 -0.023945771 4 6 -0.005594951 -0.000092976 -0.000256213 5 1 -0.002067659 -0.000368091 0.002239644 6 1 0.001612553 -0.000159018 0.000199755 7 1 -0.002066361 0.000363590 0.002235224 8 1 0.001609070 0.000160281 0.000200601 9 6 0.000760544 0.000549722 -0.002673725 10 1 0.003749783 -0.000723210 0.000215328 11 6 0.000762449 -0.000533860 -0.002672211 12 1 0.003747767 0.000728179 0.000216005 13 1 -0.001316086 -0.000628973 -0.001059863 14 1 -0.001320988 0.000631288 -0.001061438 15 6 0.023437763 -0.005378128 0.027561114 16 1 -0.000243402 0.001722185 0.000806516 17 6 0.023395259 0.005352459 0.027545976 18 1 -0.000241286 -0.001721785 0.000805851 19 6 0.008538752 0.000107288 0.006800096 20 6 0.008539685 -0.000115322 0.006798867 21 8 0.003780866 -0.000006037 -0.012171107 22 8 -0.000768030 -0.002736998 -0.003775091 23 8 -0.000782678 0.002725186 -0.003771504 ------------------------------------------------------------------- Cartesian Forces: Max 0.030012018 RMS 0.009628876 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.62333 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473663 -0.760438 -0.528457 2 6 0 1.179996 -1.288433 0.097133 3 6 0 1.178699 1.288834 0.098215 4 6 0 2.473078 0.762643 -0.527457 5 1 0 3.370271 -1.156202 0.010413 6 1 0 2.526029 -1.139131 -1.583511 7 1 0 3.369059 1.158378 0.012482 8 1 0 2.525763 1.142775 -1.581969 9 6 0 0.920144 -0.672612 1.437227 10 1 0 0.659388 -1.307372 2.290452 11 6 0 0.919358 0.671540 1.437763 12 1 0 0.657877 1.305302 2.291507 13 1 0 1.174177 2.404594 0.137404 14 1 0 1.176435 -2.404222 0.135201 15 6 0 -0.010588 -0.774106 -0.850314 16 1 0 0.104014 -1.223420 -1.864195 17 6 0 -0.011043 0.774537 -0.849899 18 1 0 0.103661 1.224443 -1.863514 19 6 0 -1.353097 1.139870 -0.235983 20 6 0 -1.352260 -1.140372 -0.236150 21 8 0 -2.059175 -0.000527 0.170385 22 8 0 -1.872326 2.210695 0.037604 23 8 0 -1.870636 -2.211588 0.037500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530919 0.000000 3 C 2.503830 2.577267 0.000000 4 C 1.523081 2.503814 1.530934 0.000000 5 H 1.118444 2.195976 3.284646 2.185457 0.000000 6 H 1.122181 2.158392 3.246308 2.175959 1.803782 7 H 2.185453 3.284211 2.195915 1.118446 2.314581 8 H 2.175965 3.246728 2.158456 1.122173 2.921330 9 C 2.507000 1.497534 2.388949 2.886442 2.876244 10 H 3.396613 2.254338 3.437423 3.938914 3.545465 11 C 2.886598 2.388873 1.497565 2.506878 3.374158 12 H 3.939106 3.437345 2.254342 3.396467 4.315028 13 H 3.485609 3.693251 1.116458 2.196632 4.185478 14 H 2.196649 1.116444 3.693242 3.485603 2.527062 15 C 2.505051 1.606138 2.563168 2.938440 3.509567 16 H 2.759309 2.238029 3.364137 3.368053 3.766579 17 C 2.938237 2.563452 1.605897 2.504988 3.987628 18 H 3.367349 3.364101 2.237908 2.759066 4.455313 19 C 4.282616 3.524795 2.558099 3.855758 5.257648 20 C 3.855837 2.558383 3.524002 4.282468 4.728990 21 O 4.648920 3.486588 3.485898 4.648734 5.553383 22 O 5.294873 4.643717 3.187829 4.615050 6.230695 23 O 4.615092 3.187810 4.642745 5.294627 5.346184 6 7 8 9 10 6 H 0.000000 7 H 2.921719 0.000000 8 H 2.281907 1.803792 0.000000 9 C 3.452733 3.373367 3.871588 0.000000 10 H 4.303515 4.314092 4.947952 1.094946 0.000000 11 C 3.871436 2.875669 3.452736 1.344152 2.170427 12 H 4.947828 3.544862 4.303398 2.170420 2.612675 13 H 4.164978 2.527087 2.524920 3.350115 4.321958 14 H 2.525040 4.185066 4.165399 2.181611 2.472959 15 C 2.665567 3.987596 3.262335 2.471721 3.255404 16 H 2.439682 4.455939 3.397558 3.445119 4.192444 17 C 3.261448 3.509433 2.665879 2.862218 3.826961 18 H 3.395990 3.766503 2.439777 3.893630 4.896362 19 C 4.696519 4.728724 4.105757 3.354451 4.052402 20 C 4.105668 5.257082 4.697132 2.860560 3.233935 21 O 5.039510 5.552811 5.039796 3.306497 3.686884 22 O 5.761499 5.346037 4.806939 4.250916 4.884844 23 O 4.807130 6.229904 5.762184 3.480823 3.506340 11 12 13 14 15 11 C 0.000000 12 H 1.094945 0.000000 13 H 2.181592 2.472887 0.000000 14 H 3.350084 4.321935 4.808818 0.000000 15 C 2.861815 3.826463 3.533184 2.244447 0.000000 16 H 3.893403 4.896024 4.279502 2.557727 1.114886 17 C 2.471771 3.255395 2.244237 3.533417 1.548643 18 H 3.445213 4.192599 2.557818 4.279359 2.243619 19 C 2.860910 3.234129 2.850624 4.370000 2.417237 20 C 3.353394 4.051051 4.369120 2.851231 1.520340 21 O 3.305991 3.686016 4.029921 4.030900 2.415980 22 O 3.481802 3.507384 3.054298 5.531901 3.628154 23 O 4.249380 4.882872 5.530824 3.054717 2.512837 16 17 18 19 20 16 H 0.000000 17 C 2.243628 0.000000 18 H 2.447863 1.114893 0.000000 19 C 3.218600 1.520352 2.185899 0.000000 20 C 2.185901 2.417111 3.218753 2.280241 0.000000 21 O 3.211599 2.415895 3.211722 1.401494 1.401515 22 O 4.394986 2.512884 2.914012 1.221112 3.402213 23 O 2.914132 3.628017 4.395226 3.402192 1.221107 21 22 23 21 O 0.000000 22 O 2.223071 0.000000 23 O 2.223060 4.422283 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011778 0.8991149 0.6704770 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7162379790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.150940604355 A.U. after 12 cycles Convg = 0.4700D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=2.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.91D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.06D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.54D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.16D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.99D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=8.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=8.29D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.82 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 -0.005516566 0.000034370 0.000038794 2 6 -0.022081775 0.006322190 -0.017279078 3 6 -0.021996267 -0.006288197 -0.017235121 4 6 -0.005506777 -0.000035874 0.000035195 5 1 -0.001909002 -0.000235017 0.002054798 6 1 0.001437243 -0.000197172 0.000267296 7 1 -0.001906443 0.000230458 0.002049861 8 1 0.001433635 0.000198058 0.000267895 9 6 0.001512621 0.000284390 -0.002641872 10 1 0.003437927 -0.000579446 0.000109510 11 6 0.001517103 -0.000267142 -0.002635607 12 1 0.003436339 0.000583768 0.000110889 13 1 -0.001187304 -0.000411623 -0.000938500 14 1 -0.001192183 0.000414123 -0.000940423 15 6 0.015705762 -0.002984753 0.020646066 16 1 -0.000167059 0.001435445 0.000679939 17 6 0.015671279 0.002961347 0.020628091 18 1 -0.000165427 -0.001435682 0.000678767 19 6 0.007743438 0.000169019 0.006598958 20 6 0.007745592 -0.000178477 0.006600526 21 8 0.003319508 -0.000007067 -0.011663692 22 8 -0.000658347 -0.002428868 -0.003717699 23 8 -0.000673297 0.002416150 -0.003714595 ------------------------------------------------------------------- Cartesian Forces: Max 0.022081775 RMS 0.007159332 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 = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 3.88196 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469685 -0.760434 -0.528243 2 6 0 1.166719 -1.285088 0.086911 3 6 0 1.165479 1.285514 0.088024 4 6 0 2.469108 0.762637 -0.527245 5 1 0 3.355222 -1.157611 0.027514 6 1 0 2.537604 -1.141118 -1.581181 7 1 0 3.354035 1.159747 0.029536 8 1 0 2.537307 1.144767 -1.579634 9 6 0 0.921691 -0.672439 1.435325 10 1 0 0.687594 -1.312199 2.292049 11 6 0 0.920910 0.671379 1.435867 12 1 0 0.686071 1.310162 2.293118 13 1 0 1.164609 2.402185 0.129986 14 1 0 1.166825 -2.401791 0.127765 15 6 0 -0.001877 -0.775505 -0.837807 16 1 0 0.102603 -1.212664 -1.859612 17 6 0 -0.002351 0.775922 -0.837404 18 1 0 0.102264 1.213682 -1.858940 19 6 0 -1.347852 1.140027 -0.231283 20 6 0 -1.347013 -1.140536 -0.231447 21 8 0 -2.057595 -0.000531 0.164153 22 8 0 -1.872681 2.209506 0.035591 23 8 0 -1.871000 -2.210407 0.035489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533426 0.000000 3 C 2.503326 2.570603 0.000000 4 C 1.523072 2.503315 1.533429 0.000000 5 H 1.118388 2.193018 3.281386 2.186392 0.000000 6 H 1.121700 2.163927 3.249233 2.177098 1.804624 7 H 2.186387 3.280985 2.192947 1.118391 2.317359 8 H 2.177106 3.249628 2.163979 1.121694 2.924527 9 C 2.501924 1.501199 2.389190 2.881948 2.852963 10 H 3.381470 2.256752 3.440089 3.927743 3.502608 11 C 2.882104 2.389115 1.501219 2.501811 3.354779 12 H 3.927941 3.440014 2.256741 3.381339 4.283367 13 H 3.484056 3.687525 1.117459 2.195857 4.181080 14 H 2.195869 1.117450 3.687519 3.484048 2.519349 15 C 2.490918 1.574926 2.543164 2.927131 3.487821 16 H 2.753203 2.219580 3.341239 3.358178 3.760825 17 C 2.926932 2.543392 1.574779 2.490881 3.969878 18 H 3.357465 3.341145 2.219516 2.752962 4.445613 19 C 4.274754 3.507919 2.537707 3.846973 5.240708 20 C 3.847044 2.537932 3.507192 4.274617 4.709392 21 O 4.642534 3.471635 3.471011 4.642359 5.536795 22 O 5.290992 4.631714 3.175992 4.611003 6.218401 23 O 4.611047 3.175939 4.630812 5.290765 5.331213 6 7 8 9 10 6 H 0.000000 7 H 2.924885 0.000000 8 H 2.285886 1.804633 0.000000 9 C 3.454004 3.354019 3.873297 0.000000 10 H 4.295779 4.282452 4.944498 1.094565 0.000000 11 C 3.873168 2.852432 3.453996 1.343818 2.173032 12 H 4.944405 3.502065 4.295653 2.173023 2.622362 13 H 4.167518 2.519391 2.527489 3.349064 4.324200 14 H 2.527613 4.180681 4.167914 2.181849 2.470020 15 C 2.671187 3.969840 3.268824 2.455754 3.249525 16 H 2.451911 4.446237 3.400536 3.437929 4.193854 17 C 3.267968 3.487727 2.671482 2.849017 3.824886 18 H 3.398987 3.760753 2.451977 3.883438 4.894221 19 C 4.703468 4.709157 4.112485 3.348647 4.064930 20 C 4.112424 5.240160 4.704058 2.853816 3.246094 21 O 5.046086 5.536254 5.046348 3.308093 3.712745 22 O 5.769857 5.331097 4.815663 4.251279 4.903980 23 O 4.815888 6.217633 5.770527 3.481955 3.527781 11 12 13 14 15 11 C 0.000000 12 H 1.094564 0.000000 13 H 2.181835 2.469950 0.000000 14 H 3.349027 4.324173 4.803977 0.000000 15 C 2.848615 3.824392 3.520657 2.223286 0.000000 16 H 3.883224 4.893899 4.260691 2.548776 1.116292 17 C 2.455831 3.249540 2.223144 3.520850 1.551427 18 H 3.438027 4.194010 2.548909 4.260509 2.238398 19 C 2.854172 3.246289 2.834787 4.358554 2.418426 20 C 3.347604 4.063593 4.357723 2.835345 1.519971 21 O 3.307599 3.711888 4.019553 4.020480 2.414640 22 O 3.482924 3.528805 3.044859 5.523690 3.629466 23 O 4.249766 4.902031 5.522667 3.045246 2.513008 16 17 18 19 20 16 H 0.000000 17 C 2.238391 0.000000 18 H 2.426346 1.116295 0.000000 19 C 3.207870 1.519976 2.181176 0.000000 20 C 2.181172 2.418287 3.208034 2.280563 0.000000 21 O 3.198648 2.414544 3.198783 1.400349 1.400370 22 O 4.382327 2.513049 2.912271 1.220841 3.401532 23 O 2.912388 3.629318 4.382581 3.401508 1.220836 21 22 23 21 O 0.000000 22 O 2.221483 0.000000 23 O 2.221468 4.419913 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3051093 0.9030081 0.6722253 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2693661742 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.154868969634 A.U. after 12 cycles Convg = 0.4697D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.66D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.53D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.88D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=8.07D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=8.48D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004862226 -0.000073610 0.000505640 2 6 -0.012932112 0.002465751 -0.009729727 3 6 -0.012870208 -0.002437070 -0.009694079 4 6 -0.004850235 0.000071719 0.000502695 5 1 -0.001558540 -0.000044371 0.001671757 6 1 0.001137807 -0.000212803 0.000334864 7 1 -0.001554854 0.000040369 0.001666769 8 1 0.001134496 0.000213140 0.000334961 9 6 0.002493959 0.000024106 -0.002151772 10 1 0.002904417 -0.000338179 0.000015091 11 6 0.002501269 -0.000006029 -0.002141594 12 1 0.002903661 0.000341632 0.000017033 13 1 -0.000940214 -0.000150719 -0.000713886 14 1 -0.000944568 0.000152884 -0.000715873 15 6 0.007273154 -0.000697414 0.012334301 16 1 -0.000171863 0.001022040 0.000451400 17 6 0.007259499 0.000683530 0.012324149 18 1 -0.000170373 -0.001022645 0.000450396 19 6 0.006073625 0.000252890 0.005810153 20 6 0.006075354 -0.000263533 0.005813986 21 8 0.002281935 -0.000007850 -0.010329600 22 8 -0.000584734 -0.001803111 -0.003379649 23 8 -0.000599248 0.001789273 -0.003377016 ------------------------------------------------------------------- Cartesian Forces: Max 0.012932112 RMS 0.004394814 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 = 0.25809 NET REACTION COORDINATE UP TO THIS POINT = 4.14005 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.464202 -0.760571 -0.527129 2 6 0 1.155333 -1.284031 0.078699 3 6 0 1.154154 1.284487 0.079849 4 6 0 2.463641 0.762772 -0.526136 5 1 0 3.337127 -1.157026 0.049329 6 1 0 2.551699 -1.144514 -1.576727 7 1 0 3.335991 1.159109 0.051278 8 1 0 2.551358 1.148163 -1.575179 9 6 0 0.925881 -0.672394 1.433000 10 1 0 0.725516 -1.316669 2.294602 11 6 0 0.925112 0.671359 1.433557 12 1 0 0.723991 1.314674 2.295701 13 1 0 1.153023 2.401824 0.121625 14 1 0 1.155182 -2.401403 0.119377 15 6 0 0.003054 -0.775569 -0.827101 16 1 0 0.099495 -1.201575 -1.855619 17 6 0 0.002576 0.775976 -0.826703 18 1 0 0.099181 1.202588 -1.854953 19 6 0 -1.341748 1.140381 -0.224846 20 6 0 -1.340909 -1.140904 -0.225005 21 8 0 -2.056383 -0.000539 0.155307 22 8 0 -1.873290 2.208323 0.032664 23 8 0 -1.871622 -2.209238 0.032564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534332 0.000000 3 C 2.503380 2.568519 0.000000 4 C 1.523344 2.503377 1.534327 0.000000 5 H 1.118695 2.185685 3.275254 2.186267 0.000000 6 H 1.121037 2.170193 3.255369 2.179274 1.805855 7 H 2.186262 3.274898 2.185623 1.118698 2.316136 8 H 2.179282 3.255728 2.170226 1.121031 2.927517 9 C 2.493253 1.503622 2.390086 2.874477 2.821971 10 H 3.360720 2.257440 3.443091 3.911741 3.447789 11 C 2.874632 2.390019 1.503633 2.493156 3.328197 12 H 3.911949 3.443025 2.257421 3.360616 4.240750 13 H 3.484367 3.686105 1.118117 2.196316 4.176236 14 H 2.196322 1.118112 3.686102 3.484359 2.512820 15 C 2.479406 1.551371 2.528126 2.917458 3.468383 16 H 2.747945 2.205261 3.322476 3.348935 3.756736 17 C 2.917246 2.528286 1.551307 2.479387 3.952614 18 H 3.348198 3.322309 2.205251 2.747701 4.436029 19 C 4.265002 3.493612 2.518557 3.835928 5.219685 20 C 3.835987 2.518718 3.492964 4.264887 4.686100 21 O 4.634550 3.459529 3.458980 4.634396 5.517123 22 O 5.285975 4.622901 3.165615 4.605524 6.202765 23 O 4.605568 3.165532 4.622086 5.285782 5.313991 6 7 8 9 10 6 H 0.000000 7 H 2.927831 0.000000 8 H 2.292678 1.805860 0.000000 9 C 3.453207 3.327490 3.873724 0.000000 10 H 4.283896 4.239878 4.938046 1.094347 0.000000 11 C 3.873627 2.821513 3.453188 1.343753 2.175659 12 H 4.937997 3.447344 4.283772 2.175649 2.631344 13 H 4.173393 2.512895 2.531037 3.349942 4.328023 14 H 2.531165 4.175860 4.173757 2.183496 2.468373 15 C 2.682098 3.952594 3.279362 2.443422 3.249579 16 H 2.468671 4.436664 3.407572 3.431903 4.198747 17 C 3.278544 3.468328 2.682355 2.838402 3.826794 18 H 3.406044 3.756667 2.468685 3.874225 4.894666 19 C 4.712457 4.685919 4.120647 3.343164 4.081457 20 C 4.120626 5.219175 4.713018 2.847248 3.263345 21 O 5.054013 5.516639 5.054244 3.313275 3.748032 22 O 5.780327 5.313926 4.825620 4.253802 4.929070 23 O 4.825891 6.202044 5.780980 3.485561 3.557895 11 12 13 14 15 11 C 0.000000 12 H 1.094347 0.000000 13 H 2.183488 2.468313 0.000000 14 H 3.349905 4.327995 4.803228 0.000000 15 C 2.838021 3.826324 3.509749 2.206026 0.000000 16 H 3.874042 4.894380 4.243100 2.540604 1.117422 17 C 2.443520 3.249622 2.205955 3.509887 1.551545 18 H 3.432005 4.198913 2.540789 4.242860 2.231328 19 C 2.847618 3.263558 2.816942 4.347111 2.417037 20 C 3.342151 4.080151 4.346351 2.817432 1.517309 21 O 3.312805 3.747206 4.009086 4.009936 2.409789 22 O 3.486519 3.558906 3.033798 5.516225 3.628150 23 O 4.252333 4.927164 5.515279 3.034140 2.511741 16 17 18 19 20 16 H 0.000000 17 C 2.231315 0.000000 18 H 2.404163 1.117420 0.000000 19 C 3.197086 1.517309 2.176556 0.000000 20 C 2.176544 2.416903 3.197271 2.281285 0.000000 21 O 3.183414 2.409695 3.183570 1.398899 1.398919 22 O 4.368626 2.511773 2.909509 1.220389 3.401051 23 O 2.909626 3.628010 4.368906 3.401025 1.220383 21 22 23 21 O 0.000000 22 O 2.219828 0.000000 23 O 2.219809 4.417561 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085812 0.9068109 0.6738125 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7935512247 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157159568073 A.U. after 12 cycles Convg = 0.6339D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.41D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=8.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.20D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 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 -0.003285463 -0.000198763 0.001061681 2 6 -0.004960013 -0.000534652 -0.003288201 3 6 -0.004930186 0.000551704 -0.003269044 4 6 -0.003274727 0.000196406 0.001058480 5 1 -0.000966802 0.000148906 0.001015810 6 1 0.000681775 -0.000163648 0.000370008 7 1 -0.000962927 -0.000151271 0.001012011 8 1 0.000679518 0.000163338 0.000369282 9 6 0.003594031 -0.000191612 -0.001057955 10 1 0.002063555 0.000010993 -0.000086501 11 6 0.003603695 0.000208779 -0.001047047 12 1 0.002064164 -0.000008494 -0.000084653 13 1 -0.000560270 0.000056238 -0.000377345 14 1 -0.000563277 -0.000054937 -0.000378739 15 6 0.000879273 0.000469711 0.004556965 16 1 -0.000226751 0.000487062 0.000189168 17 6 0.000887157 -0.000470341 0.004560211 18 1 -0.000225062 -0.000487151 0.000189127 19 6 0.003188889 0.000313072 0.003984705 20 6 0.003187555 -0.000323681 0.003988300 21 8 0.000341615 -0.000007459 -0.007651611 22 8 -0.000601832 -0.000750559 -0.002558423 23 8 -0.000613917 0.000736360 -0.002556231 ------------------------------------------------------------------- Cartesian Forces: Max 0.007651611 RMS 0.002112184 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 = 0.25594 NET REACTION COORDINATE UP TO THIS POINT = 4.39599 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458305 -0.760977 -0.523952 2 6 0 1.147819 -1.286336 0.074394 3 6 0 1.146695 1.286824 0.075579 4 6 0 2.457768 0.763173 -0.522970 5 1 0 3.320896 -1.153085 0.071723 6 1 0 2.565250 -1.148660 -1.569550 7 1 0 3.319834 1.155116 0.073574 8 1 0 2.564863 1.152290 -1.568014 9 6 0 0.936696 -0.672488 1.431428 10 1 0 0.772905 -1.318086 2.299646 11 6 0 0.935955 0.671495 1.432009 12 1 0 0.771418 1.316146 2.300791 13 1 0 1.141725 2.404424 0.115124 14 1 0 1.143816 -2.403975 0.112849 15 6 0 0.002585 -0.774803 -0.820830 16 1 0 0.092920 -1.194329 -1.853243 17 6 0 0.002129 0.775216 -0.820418 18 1 0 0.092654 1.195357 -1.852560 19 6 0 -1.337721 1.140979 -0.218201 20 6 0 -1.336890 -1.141527 -0.218356 21 8 0 -2.058399 -0.000552 0.143761 22 8 0 -1.874733 2.208140 0.028827 23 8 0 -1.873083 -2.209082 0.028730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533426 0.000000 3 C 2.504646 2.573160 0.000000 4 C 1.524150 2.504654 1.533422 0.000000 5 H 1.119214 2.177160 3.268076 2.184191 0.000000 6 H 1.120272 2.174999 3.263485 2.182198 1.806876 7 H 2.184190 3.267773 2.177128 1.119215 2.308202 8 H 2.182204 3.263804 2.175017 1.120268 2.928324 9 C 2.479241 1.504301 2.391930 2.862595 2.786428 10 H 3.335214 2.256837 3.445540 3.890702 3.388676 11 C 2.862746 2.391883 1.504308 2.479166 3.296576 12 H 3.890913 3.445494 2.256825 3.335143 4.191143 13 H 3.487345 3.690990 1.118311 2.198372 4.172115 14 H 2.198373 1.118308 3.690988 3.487343 2.511194 15 C 2.473639 1.540991 2.522468 2.912390 3.457013 16 H 2.747700 2.199332 3.314652 3.345736 3.758594 17 C 2.912144 2.522556 1.540968 2.473617 3.940618 18 H 3.344959 3.314412 2.199339 2.747428 4.431658 19 C 4.256846 3.486456 2.505973 3.826403 5.200913 20 C 3.826449 2.506083 3.485897 4.256771 4.666824 21 O 4.628683 3.455124 3.454651 4.628560 5.501848 22 O 5.281709 4.620526 3.159120 4.600323 6.188234 23 O 4.600369 3.159018 4.619807 5.281566 5.300415 6 7 8 9 10 6 H 0.000000 7 H 2.928590 0.000000 8 H 2.300951 1.806876 0.000000 9 C 3.447434 3.295945 3.870065 0.000000 10 H 4.267539 4.190343 4.926730 1.094270 0.000000 11 C 3.870003 2.786058 3.447412 1.343983 2.176651 12 H 4.926727 3.388341 4.267429 2.176643 2.634232 13 H 4.181981 2.511306 2.534979 3.352922 4.331887 14 H 2.535106 4.171778 4.182309 2.186229 2.469577 15 C 2.695850 3.940646 3.291997 2.440430 3.259743 16 H 2.488973 4.432324 3.420304 3.431230 4.210010 17 C 3.291214 3.456980 2.696051 2.835502 3.835467 18 H 3.418807 3.758498 2.488903 3.871154 4.901118 19 C 4.722475 4.666707 4.129441 3.344086 4.103815 20 C 4.129464 5.200469 4.723013 2.847978 3.289794 21 O 5.062778 5.501444 5.062981 3.328690 3.794736 22 O 5.791059 5.300414 4.834742 4.262563 4.959928 23 O 4.835060 6.187587 5.791700 3.496218 3.598915 11 12 13 14 15 11 C 0.000000 12 H 1.094271 0.000000 13 H 2.186223 2.469538 0.000000 14 H 3.352895 4.331867 4.808401 0.000000 15 C 2.835179 3.835061 3.504445 2.197355 0.000000 16 H 3.871031 4.900902 4.233850 2.536364 1.118051 17 C 2.440535 3.259809 2.197325 3.504524 1.550019 18 H 3.431324 4.210183 2.536568 4.233553 2.225783 19 C 2.848369 3.290056 2.802686 4.339852 2.414498 20 C 3.343138 4.102587 4.339183 2.803100 1.513821 21 O 3.328270 3.793987 4.003189 4.003945 2.403655 22 O 3.497165 3.599943 3.024069 5.512740 3.625492 23 O 4.261174 4.958112 5.511894 3.024357 2.509390 16 17 18 19 20 16 H 0.000000 17 C 2.225776 0.000000 18 H 2.389686 1.118048 0.000000 19 C 3.189632 1.513818 2.172570 0.000000 20 C 2.172555 2.414405 3.189866 2.282506 0.000000 21 O 3.168801 2.403588 3.168995 1.397672 1.397687 22 O 4.357825 2.509402 2.904472 1.219934 3.401565 23 O 2.904602 3.625398 4.358163 3.401543 1.219930 21 22 23 21 O 0.000000 22 O 2.219294 0.000000 23 O 2.219275 4.417223 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101130 0.9087109 0.6742003 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0491789698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158285773554 A.U. after 12 cycles Convg = 0.5525D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.22D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.96D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=6.00D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=8.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.18D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168267 -0.000179864 0.001020851 2 6 -0.001359826 -0.000843589 -0.000488005 3 6 -0.001347120 0.000851180 -0.000480454 4 6 -0.001162637 0.000177495 0.001017127 5 1 -0.000361067 0.000130583 0.000349844 6 1 0.000241152 -0.000043361 0.000263100 7 1 -0.000358605 -0.000131119 0.000348136 8 1 0.000240262 0.000042786 0.000261845 9 6 0.003894411 -0.000229961 0.000165945 10 1 0.001143661 0.000221304 -0.000172400 11 6 0.003904610 0.000242970 0.000172964 12 1 0.001145504 -0.000219855 -0.000171760 13 1 -0.000209797 0.000061946 -0.000090672 14 1 -0.000211290 -0.000061342 -0.000091083 15 6 -0.000647260 0.000188197 0.001079500 16 1 -0.000164456 0.000095539 0.000062241 17 6 -0.000638851 -0.000184416 0.001086278 18 1 -0.000163268 -0.000094768 0.000062792 19 6 0.000170894 0.000194547 0.001347670 20 6 0.000167276 -0.000202401 0.001347051 21 8 -0.001695382 -0.000005113 -0.004283788 22 8 -0.000706699 0.000158683 -0.001404065 23 8 -0.000713248 -0.000169442 -0.001403116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004283788 RMS 0.001063267 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 = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.64834 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455505 -0.761398 -0.520689 2 6 0 1.144403 -1.288517 0.073835 3 6 0 1.143326 1.289030 0.075040 4 6 0 2.454988 0.763584 -0.519726 5 1 0 3.313343 -1.150327 0.084235 6 1 0 2.572481 -1.150613 -1.564019 7 1 0 3.312344 1.152332 0.085999 8 1 0 2.572064 1.154207 -1.562516 9 6 0 0.953981 -0.672543 1.432843 10 1 0 0.818169 -1.317205 2.306240 11 6 0 0.953286 0.671599 1.433445 12 1 0 0.816776 1.315328 2.307423 13 1 0 1.135071 2.406640 0.113224 14 1 0 1.137100 -2.406168 0.110942 15 6 0 -0.000020 -0.774412 -0.816467 16 1 0 0.087581 -1.192029 -1.850303 17 6 0 -0.000451 0.774839 -0.816030 18 1 0 0.087350 1.193097 -1.849588 19 6 0 -1.339794 1.141342 -0.216066 20 6 0 -1.338977 -1.141918 -0.216233 21 8 0 -2.066256 -0.000566 0.131930 22 8 0 -1.877717 2.209189 0.025150 23 8 0 -1.876081 -2.210159 0.025052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533069 0.000000 3 C 2.506184 2.577547 0.000000 4 C 1.524982 2.506205 1.533068 0.000000 5 H 1.119413 2.173363 3.264892 2.182796 0.000000 6 H 1.119692 2.177382 3.268158 2.183690 1.807102 7 H 2.182798 3.264638 2.173349 1.119414 2.302660 8 H 2.183696 3.268449 2.177397 1.119689 2.927825 9 C 2.465514 1.504190 2.393167 2.850966 2.759277 10 H 3.313807 2.256298 3.446221 3.872330 3.345302 11 C 2.851102 2.393140 1.504194 2.465450 3.272560 12 H 3.872524 3.446195 2.256294 3.313749 4.153897 13 H 3.490251 3.695378 1.118292 2.200554 4.171057 14 H 2.200550 1.118291 3.695377 3.490258 2.512745 15 C 2.473309 1.538391 2.521868 2.912139 3.454121 16 H 2.749614 2.197383 3.313185 3.346561 3.761611 17 C 2.911867 2.521901 1.538384 2.473278 3.936746 18 H 3.345770 3.312902 2.197380 2.749313 4.431516 19 C 4.256466 3.487046 2.504483 3.825608 5.195537 20 C 3.825648 2.504558 3.486571 4.256432 4.662021 21 O 4.631533 3.459844 3.459438 4.631439 5.501301 22 O 5.281963 4.622718 3.158462 4.599891 6.183603 23 O 4.599932 3.158343 4.622082 5.281864 5.296873 6 7 8 9 10 6 H 0.000000 7 H 2.928056 0.000000 8 H 2.304820 1.807102 0.000000 9 C 3.439372 3.272008 3.863597 0.000000 10 H 4.252561 4.153191 4.914396 1.094009 0.000000 11 C 3.863553 2.758962 3.439350 1.344143 2.176091 12 H 4.914411 3.345019 4.252460 2.176085 2.632534 13 H 4.187283 2.512876 2.538038 3.354930 4.333217 14 H 2.538156 4.170759 4.187583 2.187787 2.471212 15 C 2.705203 3.936819 3.300269 2.445382 3.273432 16 H 2.501680 4.432199 3.429329 3.435049 4.222118 17 C 3.299521 3.454095 2.705364 2.839592 3.846473 18 H 3.427886 3.761482 2.501544 3.873759 4.909849 19 C 4.730321 4.661947 4.137115 3.357154 4.130773 20 C 4.137162 5.195163 4.730846 2.863114 3.323684 21 O 5.071167 5.500966 5.071356 3.356450 3.844615 22 O 5.798102 5.296922 4.840890 4.278375 4.990654 23 O 4.841228 6.183026 5.798734 3.515023 3.641451 11 12 13 14 15 11 C 0.000000 12 H 1.094011 0.000000 13 H 2.187783 2.471190 0.000000 14 H 3.354914 4.333205 4.812808 0.000000 15 C 2.839339 3.846149 3.503120 2.194483 0.000000 16 H 3.873700 4.909710 4.231204 2.534187 1.118434 17 C 2.445487 3.273522 2.194469 3.503156 1.549251 18 H 3.435128 4.222291 2.534371 4.230881 2.223975 19 C 2.863521 3.324012 2.798993 4.338982 2.413626 20 C 3.356300 4.129670 4.338400 2.799344 1.512662 21 O 3.356096 3.843985 4.005432 4.006101 2.401588 22 O 3.515971 3.642534 3.020535 5.513438 3.624354 23 O 4.277080 4.988963 5.512679 3.020770 2.507813 16 17 18 19 20 16 H 0.000000 17 C 2.223969 0.000000 18 H 2.385126 1.118433 0.000000 19 C 3.186338 1.512653 2.169749 0.000000 20 C 2.169738 2.413579 3.186620 2.283260 0.000000 21 O 3.160355 2.401547 3.160580 1.397428 1.397439 22 O 4.352930 2.507802 2.899754 1.219771 3.402708 23 O 2.899916 3.624309 4.353330 3.402690 1.219770 21 22 23 21 O 0.000000 22 O 2.220353 0.000000 23 O 2.220335 4.419348 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098557 0.9068577 0.6726885 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9100900475 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158882555163 A.U. after 12 cycles Convg = 0.3776D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.19D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.17D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.99D-05 Max=3.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.82D-06 Max=5.47D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.31D-07 Max=4.90D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.09D-08 Max=5.72D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=8.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.17D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172060 -0.000068228 0.000278715 2 6 -0.000268443 -0.000178065 0.000236475 3 6 -0.000261728 0.000181352 0.000237971 4 6 -0.000169522 0.000066320 0.000275079 5 1 -0.000069363 0.000025827 0.000072694 6 1 0.000053118 -0.000005961 0.000068653 7 1 -0.000068327 -0.000025885 0.000071816 8 1 0.000052796 0.000005417 0.000067816 9 6 0.002990194 -0.000127980 0.000631136 10 1 0.000610902 0.000134555 -0.000104826 11 6 0.002998149 0.000136153 0.000633971 12 1 0.000612653 -0.000134039 -0.000105243 13 1 -0.000054562 0.000007595 0.000004608 14 1 -0.000055335 -0.000007322 0.000004707 15 6 -0.000416550 0.000058242 0.000855543 16 1 -0.000044408 0.000022757 0.000058992 17 6 -0.000413710 -0.000056338 0.000859592 18 1 -0.000044201 -0.000022196 0.000059391 19 6 -0.000746863 0.000016957 0.000011729 20 6 -0.000748883 -0.000020821 0.000008270 21 8 -0.002101447 -0.000002834 -0.002663262 22 8 -0.000840408 0.000216302 -0.000781088 23 8 -0.000842005 -0.000221808 -0.000782739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998149 RMS 0.000735730 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 = 0.25341 NET REACTION COORDINATE UP TO THIS POINT = 4.90175 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.454908 -0.761637 -0.520708 2 6 0 1.144291 -1.289024 0.075998 3 6 0 1.143250 1.289552 0.077202 4 6 0 2.454404 0.763810 -0.519770 5 1 0 3.312251 -1.149684 0.085607 6 1 0 2.573047 -1.151313 -1.563438 7 1 0 3.311296 1.151684 0.087297 8 1 0 2.572608 1.154857 -1.561978 9 6 0 0.971856 -0.672529 1.436937 10 1 0 0.855130 -1.316834 2.313089 11 6 0 0.971207 0.671629 1.437546 12 1 0 0.853838 1.315018 2.314287 13 1 0 1.133326 2.407140 0.114800 14 1 0 1.135304 -2.406654 0.112533 15 6 0 -0.001960 -0.774152 -0.810095 16 1 0 0.086109 -1.190428 -1.844897 17 6 0 -0.002381 0.774588 -0.809637 18 1 0 0.085875 1.191530 -1.844155 19 6 0 -1.344570 1.141442 -0.216821 20 6 0 -1.343764 -1.142035 -0.217013 21 8 0 -2.076735 -0.000578 0.119355 22 8 0 -1.882448 2.209922 0.021566 23 8 0 -1.880814 -2.210912 0.021453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533594 0.000000 3 C 2.507054 2.578576 0.000000 4 C 1.525447 2.507083 1.533593 0.000000 5 H 1.119481 2.172455 3.264125 2.182623 0.000000 6 H 1.119415 2.179004 3.270144 2.184265 1.807146 7 H 2.182628 3.263907 2.172449 1.119482 2.301369 8 H 2.184272 3.270414 2.179018 1.119413 2.927886 9 C 2.457592 1.503980 2.393328 2.844244 2.744307 10 H 3.301203 2.255874 3.446078 3.861587 3.320702 11 C 2.844360 2.393310 1.503982 2.457532 3.259665 12 H 3.861751 3.446061 2.255872 3.301140 4.133469 13 H 3.491646 3.696384 1.118264 2.201922 4.171279 14 H 2.201915 1.118263 3.696383 3.491658 2.513920 15 C 2.473884 1.537577 2.521443 2.912617 3.453593 16 H 2.747462 2.195292 3.310939 3.344224 3.759854 17 C 2.912342 2.521448 1.537577 2.473850 3.935870 18 H 3.343454 3.310646 2.195282 2.747157 4.428856 19 C 4.260292 3.491036 2.509509 3.829699 5.198722 20 C 3.829731 2.509557 3.490618 4.260280 4.665845 21 O 4.639469 3.469435 3.469080 4.639396 5.510241 22 O 5.285535 4.626741 3.163072 4.603539 6.186757 23 O 4.603566 3.162928 4.626156 5.285453 5.300778 6 7 8 9 10 6 H 0.000000 7 H 2.928093 0.000000 8 H 2.306170 1.807145 0.000000 9 C 3.434428 3.259181 3.859435 0.000000 10 H 4.243360 4.132854 4.906642 1.093799 0.000000 11 C 3.859393 2.744020 3.434405 1.344159 2.175784 12 H 4.906651 3.320431 4.243260 2.175779 2.631853 13 H 4.189495 2.514056 2.539947 3.355366 4.333342 14 H 2.540052 4.171012 4.189772 2.188138 2.471568 15 C 2.709324 3.935964 3.303756 2.451081 3.283806 16 H 2.503120 4.429525 3.429736 3.438488 4.230392 17 C 3.303050 3.453570 2.709463 2.844360 3.854970 18 H 3.428372 3.759712 2.502960 3.876241 4.915925 19 C 4.734747 4.665799 4.141729 3.375091 4.157192 20 C 4.141781 5.198397 4.735252 2.884108 3.356650 21 O 5.077051 5.509955 5.077233 3.388429 3.891122 22 O 5.801859 5.300864 4.844409 4.296377 5.018308 23 O 4.844740 6.186226 5.802467 3.536657 3.679179 11 12 13 14 15 11 C 0.000000 12 H 1.093800 0.000000 13 H 2.188135 2.471556 0.000000 14 H 3.355356 4.333334 4.813794 0.000000 15 C 2.844156 3.854709 3.502131 2.193097 0.000000 16 H 3.876221 4.915840 4.228425 2.532103 1.118864 17 C 2.451185 3.283912 2.193089 3.502146 1.548740 18 H 3.438557 4.230563 2.532266 4.228103 2.222814 19 C 2.884523 3.357028 2.802131 4.341340 2.413312 20 C 3.374319 4.156205 4.340820 2.802434 1.512456 21 O 3.388132 3.890601 4.012682 4.013283 2.401455 22 O 3.537610 3.680311 3.023654 5.516146 3.623892 23 O 4.295159 5.016732 5.515448 3.023835 2.507159 16 17 18 19 20 16 H 0.000000 17 C 2.222810 0.000000 18 H 2.381958 1.118864 0.000000 19 C 3.183566 1.512444 2.167234 0.000000 20 C 2.167229 2.413287 3.183863 2.283477 0.000000 21 O 3.154666 2.401427 3.154897 1.397601 1.397610 22 O 4.349860 2.507136 2.896953 1.219750 3.403338 23 O 2.897142 3.623870 4.350284 3.403323 1.219749 21 22 23 21 O 0.000000 22 O 2.221175 0.000000 23 O 2.221159 4.420834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094085 0.9028943 0.6703776 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6129701809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159292123022 A.U. after 12 cycles Convg = 0.2838D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.18D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-05 Max=3.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.75D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.28D-07 Max=4.83D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.07D-08 Max=5.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=8.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043335 -0.000021177 -0.000205647 2 6 0.000124511 -0.000004283 0.000443711 3 6 0.000128277 0.000005727 0.000442800 4 6 -0.000042145 0.000019233 -0.000209079 5 1 0.000009499 0.000002344 -0.000031403 6 1 -0.000023344 -0.000005054 -0.000016265 7 1 0.000009897 -0.000002335 -0.000032121 8 1 -0.000023551 0.000004477 -0.000016782 9 6 0.002091950 -0.000059256 0.000638112 10 1 0.000352719 0.000059115 -0.000027205 11 6 0.002096664 0.000064636 0.000638618 12 1 0.000353778 -0.000058811 -0.000027752 13 1 0.000000704 -0.000002643 0.000032386 14 1 0.000000206 0.000002766 0.000032640 15 6 -0.000174556 0.000027941 0.000918888 16 1 -0.000003242 0.000016669 0.000066717 17 6 -0.000174000 -0.000026906 0.000920861 18 1 -0.000003378 -0.000016370 0.000066899 19 6 -0.000619631 -0.000012280 -0.000111919 20 6 -0.000620287 0.000010643 -0.000115097 21 8 -0.001668600 -0.000001517 -0.002183907 22 8 -0.000886159 0.000054206 -0.000610322 23 8 -0.000885976 -0.000057124 -0.000614133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183907 RMS 0.000574999 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 = 0.25689 NET REACTION COORDINATE UP TO THIS POINT = 5.15864 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.454453 -0.761775 -0.523546 2 6 0 1.146083 -1.289108 0.079867 3 6 0 1.145069 1.289646 0.081058 4 6 0 2.453957 0.763931 -0.522639 5 1 0 3.314182 -1.149597 0.079558 6 1 0 2.568439 -1.151662 -1.566557 7 1 0 3.313258 1.151600 0.081174 8 1 0 2.567979 1.155142 -1.565148 9 6 0 0.988361 -0.672492 1.442263 10 1 0 0.885035 -1.316689 2.320062 11 6 0 0.987744 0.671633 1.442869 12 1 0 0.883818 1.314934 2.321255 13 1 0 1.134549 2.407205 0.118617 14 1 0 1.136480 -2.406709 0.116379 15 6 0 -0.002802 -0.774042 -0.801883 16 1 0 0.086624 -1.188722 -1.837708 17 6 0 -0.003222 0.774486 -0.801413 18 1 0 0.086371 1.189847 -1.836952 19 6 0 -1.349141 1.141562 -0.217721 20 6 0 -1.348339 -1.142165 -0.217939 21 8 0 -2.087131 -0.000587 0.105702 22 8 0 -1.888425 2.210014 0.017623 23 8 0 -1.886789 -2.211021 0.017479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534281 0.000000 3 C 2.507661 2.578754 0.000000 4 C 1.525706 2.507691 1.534280 0.000000 5 H 1.119497 2.172583 3.264194 2.182709 0.000000 6 H 1.119319 2.180068 3.271178 2.184574 1.807161 7 H 2.182714 3.264001 2.172580 1.119498 2.301198 8 H 2.184581 3.271424 2.180083 1.119318 2.928088 9 C 2.453936 1.503734 2.393203 2.841148 2.737524 10 H 3.295012 2.255522 3.445829 3.856351 3.308857 11 C 2.841247 2.393189 1.503735 2.453879 3.253892 12 H 3.856489 3.445815 2.255520 3.294947 4.123808 13 H 3.492414 3.696534 1.118239 2.202816 4.171710 14 H 2.202808 1.118239 3.696534 3.492427 2.514770 15 C 2.472999 1.537111 2.521111 2.911872 3.452587 16 H 2.741518 2.193085 3.308213 3.338641 3.754273 17 C 2.911611 2.521106 1.537114 2.472965 3.934892 18 H 3.337915 3.307930 2.193072 2.741221 4.423209 19 C 4.264217 3.496120 2.516403 3.833945 5.204264 20 C 3.833969 2.516430 3.495738 4.264211 4.672008 21 O 4.647725 3.480607 3.480291 4.647664 5.522236 22 O 5.290084 4.632058 3.170676 4.608614 6.193379 23 O 4.608622 3.170509 4.631509 5.290004 5.308537 6 7 8 9 10 6 H 0.000000 7 H 2.928274 0.000000 8 H 2.306804 1.807160 0.000000 9 C 3.432091 3.253464 3.857455 0.000000 10 H 4.238737 4.123268 4.902765 1.093708 0.000000 11 C 3.857415 2.737261 3.432068 1.344126 2.175647 12 H 4.902767 3.308598 4.238639 2.175642 2.631624 13 H 4.190631 2.514899 2.541151 3.355286 4.333129 14 H 2.541244 4.171470 4.190883 2.188016 2.471353 15 C 2.708986 3.934989 3.303519 2.455383 3.290783 16 H 2.496858 4.423843 3.424195 3.440615 4.235668 17 C 3.302867 3.452567 2.709108 2.847993 3.860780 18 H 3.422928 3.754128 2.496691 3.877518 4.919487 19 C 4.735575 4.671981 4.142412 3.392676 4.180296 20 C 4.142464 5.203971 4.736047 2.904656 3.385242 21 O 5.078952 5.521987 5.079124 3.420015 3.933101 22 O 5.802941 5.308652 4.845355 4.314434 5.042909 23 O 4.845664 6.192880 5.803509 3.558590 3.712778 11 12 13 14 15 11 C 0.000000 12 H 1.093708 0.000000 13 H 2.188014 2.471343 0.000000 14 H 3.355278 4.333121 4.813915 0.000000 15 C 2.847818 3.860557 3.501602 2.192435 0.000000 16 H 3.877515 4.919429 4.225641 2.530642 1.119326 17 C 2.455483 3.290894 2.192430 3.501609 1.548528 18 H 3.440676 4.235830 2.530789 4.225334 2.221751 19 C 2.905069 3.385641 2.807792 4.345131 2.413174 20 C 3.391966 4.179398 4.344656 2.808054 1.512275 21 O 3.419760 3.932659 4.022046 4.022587 2.401327 22 O 3.559535 3.713922 3.031082 5.520320 3.623776 23 O 4.313279 5.041429 5.519667 3.031209 2.507124 16 17 18 19 20 16 H 0.000000 17 C 2.221748 0.000000 18 H 2.378568 1.119327 0.000000 19 C 3.180566 1.512263 2.164471 0.000000 20 C 2.164472 2.413158 3.180860 2.283727 0.000000 21 O 3.148606 2.401307 3.148833 1.397761 1.397769 22 O 4.346778 2.507100 2.894825 1.219756 3.403570 23 O 2.895025 3.623763 4.347203 3.403556 1.219755 21 22 23 21 O 0.000000 22 O 2.221261 0.000000 23 O 2.221247 4.421036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090312 0.8984907 0.6680103 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2996472358 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159607436184 A.U. after 12 cycles Convg = 0.2519D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.15D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.90D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.42D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.24D-07 Max=4.89D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.05D-08 Max=5.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=8.35D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063720 -0.000013270 -0.000347126 2 6 0.000224614 0.000009166 0.000448104 3 6 0.000226955 -0.000008357 0.000446430 4 6 -0.000063191 0.000011374 -0.000350186 5 1 0.000016827 0.000000803 -0.000069218 6 1 -0.000051322 -0.000000728 -0.000028258 7 1 0.000016959 -0.000000792 -0.000069877 8 1 -0.000051516 0.000000150 -0.000028621 9 6 0.001497112 -0.000029175 0.000537321 10 1 0.000223770 0.000028841 0.000004696 11 6 0.001499677 0.000033279 0.000536863 12 1 0.000224315 -0.000028498 0.000004303 13 1 0.000016655 -0.000002284 0.000037270 14 1 0.000016292 0.000002358 0.000037567 15 6 -0.000059810 0.000011032 0.000838616 16 1 0.000006727 0.000013589 0.000062397 17 6 -0.000059911 -0.000010382 0.000839481 18 1 0.000006532 -0.000013421 0.000062445 19 6 -0.000439547 -0.000014464 -0.000062193 20 6 -0.000439726 0.000013610 -0.000064662 21 8 -0.001175653 -0.000000874 -0.001779096 22 8 -0.000786115 -0.000024880 -0.000525715 23 8 -0.000785924 0.000022923 -0.000530543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779096 RMS 0.000452148 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 = 0.25822 NET REACTION COORDINATE UP TO THIS POINT = 5.41686 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453676 -0.761878 -0.527763 2 6 0 1.148658 -1.289172 0.084569 3 6 0 1.147667 1.289719 0.085739 4 6 0 2.453185 0.764011 -0.526891 5 1 0 3.317220 -1.149674 0.069835 6 1 0 2.560926 -1.151829 -1.571440 7 1 0 3.316323 1.151686 0.071372 8 1 0 2.560442 1.155233 -1.570090 9 6 0 1.003882 -0.672446 1.448061 10 1 0 0.911164 -1.316547 2.327081 11 6 0 1.003289 0.671632 1.448658 12 1 0 0.909999 1.314860 2.328257 13 1 0 1.137051 2.407243 0.123553 14 1 0 1.138936 -2.406738 0.121357 15 6 0 -0.003037 -0.774030 -0.792800 16 1 0 0.087964 -1.186954 -1.829699 17 6 0 -0.003461 0.774481 -0.792325 18 1 0 0.087682 1.188094 -1.828937 19 6 0 -1.353253 1.141724 -0.218403 20 6 0 -1.352454 -1.142335 -0.218647 21 8 0 -2.096789 -0.000595 0.091906 22 8 0 -1.894950 2.209780 0.013226 23 8 0 -1.893315 -2.210803 0.013036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534947 0.000000 3 C 2.508205 2.578891 0.000000 4 C 1.525889 2.508233 1.534947 0.000000 5 H 1.119472 2.173094 3.264637 2.182849 0.000000 6 H 1.119297 2.180763 3.271804 2.184750 1.807144 7 H 2.182854 3.264465 2.173093 1.119473 2.301360 8 H 2.184756 3.272025 2.180777 1.119296 2.928252 9 C 2.452302 1.503470 2.393050 2.839775 2.734737 10 H 3.291981 2.255219 3.445602 3.853791 3.303349 11 C 2.839862 2.393036 1.503472 2.452250 3.251551 12 H 3.853911 3.445588 2.255218 3.291919 4.119358 13 H 3.492999 3.696639 1.118214 2.203520 4.172251 14 H 2.203512 1.118214 3.696639 3.493011 2.515509 15 C 2.470998 1.536733 2.520914 2.910207 3.450993 16 H 2.733554 2.190877 3.305416 3.331342 3.746693 17 C 2.909968 2.520909 1.536737 2.470966 3.933524 18 H 3.330672 3.305151 2.190862 2.733272 4.415927 19 C 4.267566 3.501515 2.523689 3.837552 5.210269 20 C 3.837567 2.523700 3.501162 4.267558 4.678582 21 O 4.655134 3.491906 3.491624 4.655083 5.534651 22 O 5.294712 4.638028 3.179511 4.613920 6.201279 23 O 4.613911 3.179327 4.637510 5.294629 5.317790 6 7 8 9 10 6 H 0.000000 7 H 2.928419 0.000000 8 H 2.307063 1.807143 0.000000 9 C 3.430974 3.251171 3.856492 0.000000 10 H 4.236427 4.118882 4.900791 1.093681 0.000000 11 C 3.856454 2.734501 3.430953 1.344078 2.175538 12 H 4.900791 3.303112 4.236337 2.175533 2.631407 13 H 4.191350 2.515626 2.542046 3.355077 4.332802 14 H 2.542128 4.172037 4.191576 2.187728 2.470954 15 C 2.706089 3.933615 3.301161 2.458793 3.296020 16 H 2.486659 4.416515 3.415609 3.441995 4.239490 17 C 3.300571 3.450974 2.706195 2.850906 3.865181 18 H 3.414452 3.746549 2.486489 3.878112 4.921772 19 C 4.734120 4.678570 4.140562 3.409457 4.201210 20 C 4.140613 5.210002 4.734551 2.924214 3.411019 21 O 5.078028 5.534434 5.078186 3.450319 3.971841 22 O 5.802277 5.317924 4.844531 4.332344 5.065884 23 O 4.844817 6.200811 5.802795 3.580445 3.744276 11 12 13 14 15 11 C 0.000000 12 H 1.093682 0.000000 13 H 2.187726 2.470946 0.000000 14 H 3.355069 4.332795 4.813982 0.000000 15 C 2.850748 3.864983 3.501428 2.192150 0.000000 16 H 3.878116 4.921728 4.223035 2.529632 1.119798 17 C 2.458888 3.296126 2.192148 3.501434 1.548511 18 H 3.442049 4.239639 2.529766 4.222748 2.220752 19 C 2.924615 3.411416 2.814265 4.349486 2.413116 20 C 3.408799 4.200383 4.349050 2.814488 1.512027 21 O 3.450094 3.971456 4.031923 4.032407 2.400979 22 O 3.581363 3.745396 3.040427 5.525251 3.623829 23 O 4.331253 5.064495 5.524643 3.040505 2.507357 16 17 18 19 20 16 H 0.000000 17 C 2.220750 0.000000 18 H 2.375048 1.119798 0.000000 19 C 3.177440 1.512016 2.161542 0.000000 20 C 2.161546 2.413104 3.177723 2.284059 0.000000 21 O 3.142158 2.400964 3.142377 1.397866 1.397873 22 O 4.343515 2.507335 2.892791 1.219767 3.403637 23 O 2.892992 3.623820 4.343928 3.403625 1.219766 21 22 23 21 O 0.000000 22 O 2.220966 0.000000 23 O 2.220954 4.420583 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086519 0.8941325 0.6657386 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9979924863 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159849809042 A.U. after 12 cycles Convg = 0.2409D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.62D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-07 Max=5.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.02D-08 Max=5.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071109 -0.000013686 -0.000315048 2 6 0.000207548 0.000010188 0.000369433 3 6 0.000209131 -0.000009566 0.000367525 4 6 -0.000070864 0.000012076 -0.000317672 5 1 0.000007030 0.000002508 -0.000070468 6 1 -0.000050754 0.000002569 -0.000017263 7 1 0.000007028 -0.000002514 -0.000071063 8 1 -0.000050930 -0.000003098 -0.000017513 9 6 0.001077303 -0.000018462 0.000410485 10 1 0.000152440 0.000018015 0.000008321 11 6 0.001078812 0.000021980 0.000409695 12 1 0.000152742 -0.000017651 0.000008026 13 1 0.000017111 -0.000002137 0.000031742 14 1 0.000016848 0.000002197 0.000032055 15 6 -0.000027839 0.000005866 0.000669407 16 1 0.000006802 0.000010264 0.000050308 17 6 -0.000028073 -0.000005586 0.000669713 18 1 0.000006615 -0.000010183 0.000050292 19 6 -0.000318161 -0.000013049 -0.000029938 20 6 -0.000318283 0.000012313 -0.000031930 21 8 -0.000778328 -0.000000575 -0.001316810 22 8 -0.000612384 -0.000043557 -0.000442078 23 8 -0.000612683 0.000042088 -0.000447219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316810 RMS 0.000338245 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 = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 5.67559 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452638 -0.761970 -0.532466 2 6 0 1.151473 -1.289243 0.089619 3 6 0 1.150502 1.289800 0.090757 4 6 0 2.452149 0.764077 -0.531636 5 1 0 3.320499 -1.149802 0.058728 6 1 0 2.552175 -1.151931 -1.576899 7 1 0 3.319627 1.151827 0.060176 8 1 0 2.551664 1.155246 -1.575618 9 6 0 1.019091 -0.672392 1.454028 10 1 0 0.936061 -1.316391 2.334091 11 6 0 1.018520 0.671634 1.454610 12 1 0 0.934939 1.314791 2.335236 13 1 0 1.139961 2.407286 0.128933 14 1 0 1.141800 -2.406771 0.126798 15 6 0 -0.003088 -0.774051 -0.783349 16 1 0 0.089538 -1.185165 -1.821339 17 6 0 -0.003518 0.774504 -0.782872 18 1 0 0.089218 1.186313 -1.820578 19 6 0 -1.357162 1.141898 -0.218928 20 6 0 -1.356366 -1.142518 -0.219203 21 8 0 -2.105768 -0.000604 0.078635 22 8 0 -1.901748 2.209454 0.008246 23 8 0 -1.900120 -2.210494 0.007990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535591 0.000000 3 C 2.508730 2.579044 0.000000 4 C 1.526048 2.508753 1.535592 0.000000 5 H 1.119423 2.173723 3.265206 2.183001 0.000000 6 H 1.119294 2.181309 3.272280 2.184873 1.807098 7 H 2.183006 3.265055 2.173723 1.119423 2.301630 8 H 2.184878 3.272473 2.181322 1.119292 2.928386 9 C 2.451375 1.503210 2.392901 2.839007 2.733360 10 H 3.290066 2.254948 3.445397 3.852176 3.300086 11 C 2.839082 2.392888 1.503212 2.451329 3.250419 12 H 3.852281 3.445385 2.254946 3.290011 4.116747 13 H 3.493531 3.696757 1.118188 2.204161 4.172835 14 H 2.204154 1.118188 3.696757 3.493541 2.516213 15 C 2.468538 1.536395 2.520776 2.908159 3.449132 16 H 2.724799 2.188675 3.302606 3.323373 3.738316 17 C 2.907948 2.520773 1.536398 2.468508 3.931963 18 H 3.322769 3.302366 2.188661 2.724537 4.407993 19 C 4.270550 3.506978 2.531039 3.840753 5.216272 20 C 3.840763 2.531038 3.506656 4.270540 4.685121 21 O 4.661780 3.502903 3.502654 4.661736 5.546659 22 O 5.299284 4.644315 3.188856 4.619200 6.209590 23 O 4.619179 3.188665 4.643835 5.299200 5.327523 6 7 8 9 10 6 H 0.000000 7 H 2.928532 0.000000 8 H 2.307178 1.807098 0.000000 9 C 3.430280 3.250086 3.855878 0.000000 10 H 4.234940 4.116330 4.899488 1.093681 0.000000 11 C 3.855845 2.733153 3.430262 1.344027 2.175437 12 H 4.899488 3.299877 4.234860 2.175433 2.631182 13 H 4.191926 2.516316 2.542834 3.354833 4.332444 14 H 2.542905 4.172647 4.192124 2.187388 2.470505 15 C 2.702201 3.932045 3.297975 2.461918 3.300691 16 H 2.474962 4.408526 3.405873 3.443113 4.242807 17 C 3.297454 3.449115 2.702289 2.853587 3.869122 18 H 3.404838 3.738177 2.474796 3.878465 4.923611 19 C 4.731665 4.685120 4.137597 3.425932 4.221369 20 C 4.137647 5.216031 4.732049 2.943385 3.435806 21 O 5.075705 5.546472 5.075847 3.479619 4.008878 22 O 5.800778 5.327666 4.842815 4.350474 5.088644 23 O 4.843074 6.209161 5.801242 3.602580 3.775459 11 12 13 14 15 11 C 0.000000 12 H 1.093682 0.000000 13 H 2.187386 2.470497 0.000000 14 H 3.354826 4.332437 4.814058 0.000000 15 C 2.853445 3.868944 3.501389 2.192011 0.000000 16 H 3.878473 4.923576 4.220504 2.528797 1.120276 17 C 2.462005 3.300789 2.192010 3.501395 1.548555 18 H 3.443160 4.242941 2.528919 4.220243 2.219772 19 C 2.943763 3.436186 2.820964 4.354008 2.413078 20 C 3.425329 4.220617 4.353614 2.821150 1.511750 21 O 3.479423 4.008542 4.041685 4.042111 2.400521 22 O 3.603446 3.776519 3.050524 5.530531 3.623925 23 O 4.349463 5.087364 5.529974 3.050561 2.507652 16 17 18 19 20 16 H 0.000000 17 C 2.219770 0.000000 18 H 2.371478 1.120277 0.000000 19 C 3.174253 1.511741 2.158534 0.000000 20 C 2.158540 2.413068 3.174519 2.284416 0.000000 21 O 3.135675 2.400509 3.135880 1.397950 1.397956 22 O 4.340051 2.507633 2.890564 1.219778 3.403659 23 O 2.890758 3.623918 4.340440 3.403649 1.219778 21 22 23 21 O 0.000000 22 O 2.220571 0.000000 23 O 2.220562 4.419949 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082484 0.8898497 0.6635267 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7050645732 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160023470446 A.U. after 12 cycles Convg = 0.2591D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=2.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.54D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.15D-07 Max=5.51D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.00D-08 Max=5.47D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.92D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059386 -0.000013556 -0.000219957 2 6 0.000152904 0.000012152 0.000262092 3 6 0.000154003 -0.000011585 0.000260155 4 6 -0.000059258 0.000012304 -0.000222133 5 1 -0.000003034 0.000003747 -0.000054973 6 1 -0.000037826 0.000003969 -0.000003594 7 1 -0.000003122 -0.000003780 -0.000055494 8 1 -0.000037970 -0.000004422 -0.000003749 9 6 0.000721507 -0.000016006 0.000273322 10 1 0.000100733 0.000014772 -0.000000722 11 6 0.000722488 0.000019153 0.000272438 12 1 0.000100926 -0.000014429 -0.000000985 13 1 0.000012633 -0.000002280 0.000022368 14 1 0.000012457 0.000002338 0.000022683 15 6 -0.000024271 0.000004781 0.000467693 16 1 0.000003745 0.000006843 0.000035451 17 6 -0.000024453 -0.000004835 0.000467687 18 1 0.000003584 -0.000006825 0.000035400 19 6 -0.000222275 -0.000009640 -0.000009245 20 6 -0.000222471 0.000008783 -0.000010883 21 8 -0.000451250 -0.000000407 -0.000846071 22 8 -0.000419461 -0.000041922 -0.000343194 23 8 -0.000420202 0.000040846 -0.000348290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846071 RMS 0.000227375 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.93440 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.451449 -0.762063 -0.537266 2 6 0 1.154347 -1.289314 0.094811 3 6 0 1.153400 1.289886 0.095895 4 6 0 2.450962 0.764136 -0.536493 5 1 0 3.323724 -1.149939 0.047257 6 1 0 2.543006 -1.152032 -1.582424 7 1 0 3.322878 1.151981 0.048589 8 1 0 2.542462 1.155230 -1.581235 9 6 0 1.034333 -0.672326 1.460026 10 1 0 0.960838 -1.316217 2.341025 11 6 0 1.033785 0.671650 1.460583 12 1 0 0.959762 1.314744 2.342121 13 1 0 1.142978 2.407333 0.134447 14 1 0 1.144767 -2.406801 0.132412 15 6 0 -0.003141 -0.774077 -0.773696 16 1 0 0.091072 -1.183374 -1.812783 17 6 0 -0.003579 0.774528 -0.773223 18 1 0 0.090697 1.184515 -1.812033 19 6 0 -1.361003 1.142068 -0.219276 20 6 0 -1.360214 -1.142705 -0.219593 21 8 0 -2.114054 -0.000615 0.066508 22 8 0 -1.908856 2.209122 0.002407 23 8 0 -1.907251 -2.210187 0.002046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536226 0.000000 3 C 2.509247 2.579201 0.000000 4 C 1.526200 2.509266 1.536228 0.000000 5 H 1.119365 2.174370 3.265795 2.183154 0.000000 6 H 1.119292 2.181820 3.272725 2.184982 1.807038 7 H 2.183158 3.265668 2.174371 1.119366 2.301921 8 H 2.184986 3.272887 2.181832 1.119291 2.928508 9 C 2.450601 1.502961 2.392761 2.838371 2.732278 10 H 3.288399 2.254695 3.445208 3.850773 3.297310 11 C 2.838434 2.392749 1.502962 2.450563 3.249539 12 H 3.850860 3.445197 2.254693 3.288353 4.114533 13 H 3.494047 3.696877 1.118160 2.204786 4.173421 14 H 2.204779 1.118160 3.696878 3.494056 2.516904 15 C 2.465980 1.536083 2.520659 2.906026 3.447211 16 H 2.715847 2.186479 3.299789 3.315236 3.729732 17 C 2.905847 2.520658 1.536086 2.465952 3.930357 18 H 3.314717 3.299581 2.186466 2.715617 4.399898 19 C 4.273362 3.512442 2.538386 3.843766 5.222164 20 C 3.843772 2.538378 3.512163 4.273352 4.691539 21 O 4.667779 3.513401 3.513191 4.667743 5.557944 22 O 5.303909 4.650893 3.198617 4.624545 6.218135 23 O 4.624520 3.198436 4.650473 5.303833 5.337534 6 7 8 9 10 6 H 0.000000 7 H 2.928631 0.000000 8 H 2.307263 1.807038 0.000000 9 C 3.429682 3.249259 3.855344 0.000000 10 H 4.233635 4.114182 4.898337 1.093689 0.000000 11 C 3.855316 2.732104 3.429666 1.343976 2.175342 12 H 4.898336 3.297135 4.233569 2.175338 2.630961 13 H 4.192470 2.516991 2.543596 3.354588 4.332088 14 H 2.543655 4.173263 4.192636 2.187044 2.470056 15 C 2.698102 3.930426 3.294607 2.464999 3.305247 16 H 2.462930 4.400358 3.395879 3.444153 4.245970 17 C 3.294167 3.447196 2.698174 2.856229 3.872964 18 H 3.394995 3.729606 2.462778 3.878747 4.925312 19 C 4.728885 4.691544 4.134264 3.442341 4.241374 20 C 4.134311 5.221959 4.729213 2.962471 3.460370 21 O 5.072765 5.557790 5.072886 3.507910 4.044650 22 O 5.798976 5.337670 4.840748 4.369183 5.111976 23 O 4.840973 6.217763 5.799375 3.625416 3.807354 11 12 13 14 15 11 C 0.000000 12 H 1.093690 0.000000 13 H 2.187042 2.470049 0.000000 14 H 3.354582 4.332082 4.814135 0.000000 15 C 2.856106 3.872811 3.501383 2.191920 0.000000 16 H 3.878755 4.925285 4.217984 2.528009 1.120760 17 C 2.465075 3.305333 2.191919 3.501389 1.548605 18 H 3.444192 4.246084 2.528115 4.217758 2.218791 19 C 2.962807 3.460711 2.827708 4.358559 2.413044 20 C 3.441817 4.240722 4.358220 2.827858 1.511478 21 O 3.507745 4.044370 4.051060 4.051418 2.400029 22 O 3.626187 3.808299 3.061113 5.536087 3.624026 23 O 4.368295 5.110856 5.535604 3.061121 2.507951 16 17 18 19 20 16 H 0.000000 17 C 2.218788 0.000000 18 H 2.367889 1.120761 0.000000 19 C 3.171036 1.511470 2.155484 0.000000 20 C 2.155491 2.413036 3.171271 2.284773 0.000000 21 O 3.129414 2.400021 3.129597 1.398029 1.398033 22 O 4.336318 2.507936 2.887945 1.219791 3.403679 23 O 2.888121 3.624021 4.336667 3.403672 1.219791 21 22 23 21 O 0.000000 22 O 2.220170 0.000000 23 O 2.220164 4.419309 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078373 0.8856018 0.6613286 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4164803450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160129727432 A.U. after 12 cycles Convg = 0.2672D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.10D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.17D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.09D-07 Max=5.81D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037636 -0.000012244 -0.000110901 2 6 0.000090376 0.000014558 0.000147998 3 6 0.000091103 -0.000014035 0.000146175 4 6 -0.000037560 0.000011321 -0.000112618 5 1 -0.000010840 0.000004332 -0.000034206 6 1 -0.000021172 0.000004403 0.000008467 7 1 -0.000011015 -0.000004412 -0.000034661 8 1 -0.000021286 -0.000004776 0.000008413 9 6 0.000381457 -0.000016305 0.000135174 10 1 0.000053694 0.000013990 -0.000013713 11 6 0.000382111 0.000019033 0.000134305 12 1 0.000053826 -0.000013706 -0.000013969 13 1 0.000007128 -0.000002444 0.000012051 14 1 0.000007031 0.000002503 0.000012349 15 6 -0.000024562 0.000003850 0.000257010 16 1 0.000000369 0.000003448 0.000019788 17 6 -0.000024600 -0.000004135 0.000256828 18 1 0.000000246 -0.000003470 0.000019717 19 6 -0.000133832 -0.000000836 0.000006100 20 6 -0.000134142 -0.000000295 0.000004818 21 8 -0.000171290 -0.000000256 -0.000403200 22 8 -0.000219294 -0.000040132 -0.000220582 23 8 -0.000220112 0.000039609 -0.000225342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403200 RMS 0.000119690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 6.19316 # 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 2.450196 -0.762177 -0.541981 2 6 0 1.157243 -1.289371 0.100088 3 6 0 1.156344 1.289983 0.101026 4 6 0 2.449711 0.764170 -0.541343 5 1 0 3.326827 -1.150066 0.035869 6 1 0 2.533787 -1.152213 -1.587777 7 1 0 3.326026 1.152137 0.036935 8 1 0 2.533174 1.155137 -1.586802 9 6 0 1.049630 -0.672196 1.465994 10 1 0 0.985644 -1.315948 2.347847 11 6 0 1.049127 0.671732 1.466478 12 1 0 0.984659 1.314796 2.348799 13 1 0 1.146076 2.407393 0.139897 14 1 0 1.147767 -2.406815 0.138137 15 6 0 -0.003244 -0.774107 -0.763892 16 1 0 0.092444 -1.181618 -1.804067 17 6 0 -0.003703 0.774537 -0.763442 18 1 0 0.091931 1.182713 -1.803362 19 6 0 -1.364739 1.142223 -0.219221 20 6 0 -1.363973 -1.142903 -0.219641 21 8 0 -2.121058 -0.000643 0.057355 22 8 0 -1.916619 2.208804 -0.005244 23 8 0 -1.915087 -2.209927 -0.005890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536851 0.000000 3 C 2.509756 2.579355 0.000000 4 C 1.526347 2.509768 1.536853 0.000000 5 H 1.119308 2.174999 3.266356 2.183301 0.000000 6 H 1.119288 2.182332 3.273183 2.185089 1.806971 7 H 2.183305 3.266277 2.175001 1.119309 2.302204 8 H 2.185092 3.273286 2.182340 1.119288 2.928636 9 C 2.449825 1.502726 2.392629 2.837741 2.731161 10 H 3.286743 2.254457 3.445029 3.849390 3.294525 11 C 2.837780 2.392622 1.502727 2.449801 3.248616 12 H 3.849445 3.445022 2.254456 3.286714 4.112291 13 H 3.494547 3.696995 1.118132 2.205387 4.173968 14 H 2.205383 1.118132 3.696995 3.494553 2.517573 15 C 2.463485 1.535803 2.520555 2.903930 3.445335 16 H 2.706989 2.184311 3.296981 3.307155 3.721236 17 C 2.903817 2.520555 1.535805 2.463468 3.928794 18 H 3.306825 3.296848 2.184303 2.706843 4.391945 19 C 4.276054 3.517812 2.545634 3.846650 5.227853 20 C 3.846653 2.545626 3.517636 4.276050 4.697759 21 O 4.672847 3.522770 3.522640 4.672827 5.567862 22 O 5.308850 4.657999 3.209147 4.630249 6.227152 23 O 4.630235 3.209029 4.657735 5.308806 5.348150 6 7 8 9 10 6 H 0.000000 7 H 2.928714 0.000000 8 H 2.307350 1.806972 0.000000 9 C 3.429089 3.248442 3.854817 0.000000 10 H 4.232339 4.112073 4.897201 1.093698 0.000000 11 C 3.854798 2.731053 3.429081 1.343929 2.175251 12 H 4.897200 3.294415 4.232298 2.175248 2.630745 13 H 4.193017 2.517628 2.544342 3.354356 4.331749 14 H 2.544378 4.173870 4.193122 2.186718 2.469634 15 C 2.694119 3.928840 3.291288 2.468061 3.309746 16 H 2.451082 4.392239 3.385970 3.445144 4.249029 17 C 3.291010 3.445327 2.694164 2.858834 3.876733 18 H 3.385412 3.721156 2.450985 3.878990 4.926923 19 C 4.726086 4.697764 4.130880 3.458503 4.261073 20 C 4.130910 5.227727 4.726296 2.981344 3.484630 21 O 5.069532 5.567769 5.069611 3.533909 4.077743 22 O 5.797151 5.348238 4.838615 4.389002 5.136541 23 O 4.838761 6.226923 5.797410 3.649741 3.841032 11 12 13 14 15 11 C 0.000000 12 H 1.093699 0.000000 13 H 2.186717 2.469630 0.000000 14 H 3.354352 4.331746 4.814209 0.000000 15 C 2.858757 3.876637 3.501387 2.191854 0.000000 16 H 3.878998 4.926909 4.215464 2.527246 1.121243 17 C 2.468109 3.309801 2.191855 3.501390 1.548644 18 H 3.445168 4.249100 2.527315 4.215320 2.217814 19 C 2.981559 3.484849 2.834398 4.363034 2.413017 20 C 3.458172 4.260662 4.362822 2.834487 1.511226 21 O 3.533808 4.077570 4.059510 4.059730 2.399548 22 O 3.650234 3.841638 3.072557 5.542108 3.624128 23 O 4.388439 5.135831 5.541806 3.072554 2.508245 16 17 18 19 20 16 H 0.000000 17 C 2.217812 0.000000 18 H 2.364331 1.121244 0.000000 19 C 3.167863 1.511221 2.152447 0.000000 20 C 2.152453 2.413014 3.168015 2.285126 0.000000 21 O 3.123970 2.399543 3.124087 1.398090 1.398093 22 O 4.332097 2.508233 2.884504 1.219817 3.403722 23 O 2.884621 3.624128 4.332324 3.403718 1.219818 21 22 23 21 O 0.000000 22 O 2.219768 0.000000 23 O 2.219765 4.418731 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074318 0.8813756 0.6591263 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1318829729 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170219118 A.U. after 12 cycles Convg = 0.2722D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.21D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.03D-07 Max=6.08D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.94D-08 Max=5.38D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012299 -0.000010319 -0.000004498 2 6 0.000027429 0.000016752 0.000034396 3 6 0.000027747 -0.000016372 0.000033089 4 6 -0.000012232 0.000009871 -0.000005483 5 1 -0.000016889 0.000004521 -0.000012765 6 1 -0.000004126 0.000004500 0.000018745 7 1 -0.000017367 -0.000004778 -0.000013258 8 1 -0.000004242 -0.000004802 0.000018980 9 6 0.000047609 -0.000017189 0.000002126 10 1 0.000007904 0.000013553 -0.000026544 11 6 0.000047953 0.000018940 0.000001467 12 1 0.000007988 -0.000013479 -0.000026847 13 1 0.000001478 -0.000002555 0.000001831 14 1 0.000001496 0.000002620 0.000002055 15 6 -0.000021011 0.000000606 0.000044965 16 1 -0.000002266 0.000000201 0.000003893 17 6 -0.000020533 -0.000001001 0.000044789 18 1 -0.000002290 -0.000000223 0.000003805 19 6 -0.000052166 0.000028900 0.000014136 20 6 -0.000053000 -0.000031435 0.000013621 21 8 0.000041636 -0.000000026 -0.000042858 22 8 0.000003310 -0.000054992 -0.000051028 23 8 0.000003873 0.000056704 -0.000054617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056704 RMS 0.000024650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 6.45090 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000338 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483593 -0.760399 -0.527310 2 6 0 1.398705 -1.361018 0.298300 3 6 0 1.397100 1.361358 0.299416 4 6 0 2.482958 0.762520 -0.526298 5 1 0 3.461456 -1.127250 -0.104780 6 1 0 2.430725 -1.143362 -1.580903 7 1 0 3.460040 1.129574 -0.102071 8 1 0 2.430729 1.146774 -1.579423 9 6 0 0.929146 -0.703896 1.421148 10 1 0 0.419487 -1.252924 2.227774 11 6 0 0.928352 0.702790 1.421793 12 1 0 0.418226 1.250540 2.228981 13 1 0 1.237104 2.445669 0.182826 14 1 0 1.239761 -2.445368 0.180704 15 6 0 -0.207164 -0.697568 -1.050202 16 1 0 0.239319 -1.354678 -1.800919 17 6 0 -0.207659 0.698105 -1.050053 18 1 0 0.238791 1.355709 -1.800375 19 6 0 -1.386511 1.139363 -0.254389 20 6 0 -1.385632 -1.139829 -0.254506 21 8 0 -2.073620 -0.000511 0.208480 22 8 0 -1.867862 2.219360 0.046810 23 8 0 -1.866125 -2.220213 0.046692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489750 0.000000 3 C 2.523053 2.722377 0.000000 4 C 1.522920 2.522891 1.489798 0.000000 5 H 1.126644 2.114724 3.258544 2.169416 0.000000 6 H 1.122281 2.154957 3.298121 2.178832 1.800446 7 H 2.169395 3.257675 2.114388 1.126670 2.256826 8 H 2.178772 3.298475 2.155104 1.122253 2.899682 9 C 2.493188 1.383143 2.396359 2.890891 2.986683 10 H 3.477585 2.166431 3.392457 3.988087 3.835385 11 C 2.891141 2.396408 1.383172 2.493075 3.477942 12 H 3.988327 3.392507 2.166494 3.477477 4.512380 13 H 3.512392 3.811865 1.102234 2.210882 4.218555 14 H 2.210774 1.102228 3.811825 3.512255 2.599012 15 C 2.741812 2.199418 2.938420 3.105333 3.812770 16 H 2.648021 2.398111 3.623357 3.337829 3.648394 17 C 3.105371 2.939123 2.199141 2.741877 4.205693 18 H 3.337326 3.623595 2.398089 2.647911 4.407459 19 C 4.319871 3.783490 2.846835 3.897273 5.353755 20 C 3.897343 2.847289 3.782375 4.319582 4.849416 21 O 4.678355 3.730428 3.729458 4.678089 5.657273 22 O 5.305067 4.853124 3.385255 4.623902 6.294792 23 O 4.623913 3.385356 4.851820 5.304671 5.440646 6 7 8 9 10 6 H 0.000000 7 H 2.900461 0.000000 8 H 2.290137 1.800652 0.000000 9 C 3.385289 3.476669 3.831861 0.000000 10 H 4.308491 4.511035 4.929340 1.100831 0.000000 11 C 3.831655 2.985590 3.385492 1.406686 2.175630 12 H 4.929111 3.834197 4.308698 2.175650 2.503465 13 H 4.173322 2.598984 2.493469 3.398240 4.304637 14 H 2.493366 4.217797 4.173720 2.160534 2.507043 15 C 2.727422 4.205447 3.261925 2.720075 3.383228 16 H 2.212537 4.408020 3.332957 3.358734 4.034003 17 C 3.260961 3.812722 2.728117 3.060190 3.865743 18 H 3.331381 3.648537 2.212931 3.885456 4.802457 19 C 4.641311 4.848954 4.040679 3.401072 3.891760 20 C 4.040287 5.352939 4.642043 2.890684 3.071312 21 O 4.979671 5.656406 4.980163 3.313898 3.444077 22 O 5.695191 5.440252 4.719424 4.272877 4.695244 23 O 4.719278 6.293746 5.695946 3.464374 3.304055 11 12 13 14 15 11 C 0.000000 12 H 1.100823 0.000000 13 H 2.160553 2.507118 0.000000 14 H 3.398261 4.304660 4.891038 0.000000 15 C 3.059601 3.865136 3.672357 2.581381 0.000000 16 H 3.885076 4.802006 4.401528 2.473322 1.093031 17 C 2.720397 3.383634 2.580951 3.673038 1.395673 18 H 3.359190 4.034720 2.473404 4.401682 2.231050 19 C 2.891154 3.071898 2.963266 4.465076 2.323466 20 C 3.399963 3.890434 4.463832 2.964208 1.489131 21 O 3.313397 3.443378 4.116473 4.117838 2.356656 22 O 3.465455 3.305553 3.116172 5.606687 3.531264 23 O 4.271294 4.693269 5.605267 3.116918 2.504750 16 17 18 19 20 16 H 0.000000 17 C 2.231032 0.000000 18 H 2.710387 1.093043 0.000000 19 C 3.354895 1.489122 2.253549 0.000000 20 C 2.253446 2.323470 3.355021 2.279192 0.000000 21 O 3.349797 2.356646 3.349937 1.409142 1.409159 22 O 4.541812 2.504716 2.931889 1.220169 3.406976 23 O 2.931844 3.531280 4.541976 3.406968 1.220174 21 22 23 21 O 0.000000 22 O 2.235241 0.000000 23 O 2.235242 4.439573 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556897 0.8560179 0.6498868 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4230114806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522459701926E-01 A.U. after 16 cycles Convg = 0.8090D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.17D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=4.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=5.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.89D-06 Max=6.91D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.52D-06 Max=1.67D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.80D-07 Max=2.14D-06 LinEq1: Iter= 9 NonCon= 7 RMS=3.82D-08 Max=3.62D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.77D-09 Max=7.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178200 0.000048711 0.000086861 2 6 0.006274988 -0.002253458 0.005896313 3 6 0.006290751 0.002247926 0.005910865 4 6 -0.000167174 -0.000021958 0.000132108 5 1 0.000086767 0.000088241 -0.000199804 6 1 -0.000217895 -0.000003442 0.000065225 7 1 0.000099033 -0.000091891 -0.000238715 8 1 -0.000216022 0.000014919 0.000068975 9 6 0.000287053 -0.002015568 -0.000948422 10 1 -0.000413141 0.000146693 -0.000256379 11 6 0.000291539 0.002020811 -0.000967769 12 1 -0.000418621 -0.000146685 -0.000260423 13 1 0.000237061 0.000032109 0.000131462 14 1 0.000231467 -0.000038352 0.000137125 15 6 -0.005621037 0.001750261 -0.006380069 16 1 0.000407955 0.000032711 0.000830516 17 6 -0.005573271 -0.001779575 -0.006348535 18 1 0.000389041 -0.000038158 0.000831264 19 6 -0.000846511 0.000004787 0.000119978 20 6 -0.000853879 -0.000003584 0.000124354 21 8 -0.000560429 -0.000006472 0.001039883 22 8 0.000232820 0.000152497 0.000115952 23 8 0.000237705 -0.000140522 0.000109235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380069 RMS 0.002168868 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 0.25882 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483306 -0.760302 -0.527051 2 6 0 1.411756 -1.365424 0.311189 3 6 0 1.410209 1.365770 0.312337 4 6 0 2.482710 0.762469 -0.526024 5 1 0 3.464642 -1.125580 -0.110163 6 1 0 2.425494 -1.143702 -1.580020 7 1 0 3.463465 1.127917 -0.107894 8 1 0 2.425381 1.147224 -1.578518 9 6 0 0.929941 -0.708196 1.418702 10 1 0 0.408500 -1.250293 2.222516 11 6 0 0.929140 0.707096 1.419329 12 1 0 0.407124 1.247908 2.223631 13 1 0 1.243410 2.447783 0.186406 14 1 0 1.246017 -2.447493 0.184336 15 6 0 -0.219376 -0.692530 -1.063043 16 1 0 0.252687 -1.360094 -1.787642 17 6 0 -0.219809 0.693012 -1.062839 18 1 0 0.252001 1.361078 -1.787134 19 6 0 -1.388296 1.139292 -0.254372 20 6 0 -1.387436 -1.139761 -0.254501 21 8 0 -2.074522 -0.000515 0.210230 22 8 0 -1.867543 2.219678 0.047071 23 8 0 -1.865808 -2.220531 0.046950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488972 0.000000 3 C 2.525132 2.731194 0.000000 4 C 1.522771 2.525034 1.488986 0.000000 5 H 1.127051 2.109361 3.256689 2.168377 0.000000 6 H 1.122089 2.157197 3.302918 2.178915 1.800177 7 H 2.168358 3.256054 2.109272 1.127061 2.253499 8 H 2.178898 3.303306 2.157237 1.122082 2.898580 9 C 2.490304 1.375020 2.399174 2.890658 2.989372 10 H 3.479228 2.161700 3.390573 3.988487 3.846680 11 C 2.890862 2.399215 1.375031 2.490190 3.482358 12 H 3.988695 3.390608 2.161739 3.479125 4.519785 13 H 3.512573 3.818960 1.102013 2.209910 4.217908 14 H 2.209879 1.102014 3.818942 3.512531 2.599323 15 C 2.756151 2.236491 2.963751 3.115555 3.829817 16 H 2.631445 2.397615 3.630441 3.327155 3.631197 17 C 3.115449 2.964307 2.236218 2.756194 4.217825 18 H 3.326677 3.630675 2.397759 2.631501 4.395083 19 C 4.321124 3.799178 2.864277 3.898779 5.357373 20 C 3.898835 2.864682 3.798132 4.320906 4.854245 21 O 4.679172 3.745304 3.744397 4.678951 5.661339 22 O 5.304694 4.865852 3.397526 4.623483 6.296639 23 O 4.623477 3.397566 4.864593 5.304356 5.444015 6 7 8 9 10 6 H 0.000000 7 H 2.899102 0.000000 8 H 2.290927 1.800202 0.000000 9 C 3.379154 3.481458 3.829133 0.000000 10 H 4.305683 4.518794 4.925826 1.100857 0.000000 11 C 3.828920 2.988696 3.379281 1.415293 2.178886 12 H 4.925584 3.845988 4.305791 2.178897 2.498201 13 H 4.173290 2.599481 2.490676 3.402503 4.303322 14 H 2.490781 4.217349 4.173792 2.156089 2.507768 15 C 2.732427 4.217779 3.262691 2.735002 3.391198 16 H 2.193405 4.395549 3.324302 3.341300 4.014685 17 C 3.261691 3.829826 2.732996 3.073004 3.868431 18 H 3.322784 3.631489 2.193818 3.875420 4.787592 19 C 4.638362 4.853985 4.037024 3.403911 3.882469 20 C 4.036763 5.356781 4.639062 2.890691 3.061571 21 O 4.976145 5.660730 4.976551 3.314817 3.431710 22 O 5.691214 5.443859 4.714011 4.275480 4.685469 23 O 4.714007 6.295811 5.691944 3.461946 3.293467 11 12 13 14 15 11 C 0.000000 12 H 1.100854 0.000000 13 H 2.156121 2.507860 0.000000 14 H 3.402507 4.303308 4.895277 0.000000 15 C 3.072494 3.867820 3.682721 2.604462 0.000000 16 H 3.874988 4.787049 4.402082 2.461267 1.092487 17 C 2.735223 3.391436 2.604006 3.683322 1.385542 18 H 3.341799 4.015359 2.461439 4.402269 2.227961 19 C 2.891121 3.061998 2.971921 4.471811 2.318598 20 C 3.402810 3.881050 4.470595 2.972847 1.489335 21 O 3.314305 3.430876 4.123519 4.124846 2.354077 22 O 3.463009 3.294823 3.122415 5.612092 3.525587 23 O 4.273893 4.683399 5.610690 3.123114 2.505516 16 17 18 19 20 16 H 0.000000 17 C 2.227967 0.000000 18 H 2.721172 1.092483 0.000000 19 C 3.360159 1.489344 2.255908 0.000000 20 C 2.255896 2.318581 3.360195 2.279053 0.000000 21 O 3.354973 2.354070 3.355013 1.409228 1.409235 22 O 4.547121 2.505521 2.931547 1.219745 3.406945 23 O 2.931569 3.525575 4.547186 3.406937 1.219744 21 22 23 21 O 0.000000 22 O 2.235781 0.000000 23 O 2.235775 4.440209 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530778 0.8535528 0.6486051 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1664361276 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.540911449257E-01 A.U. after 13 cycles Convg = 0.8978D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.38D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.93D-06 Max=9.36D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.83D-06 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 35 RMS=2.39D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 5 RMS=3.19D-08 Max=2.82D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058680 -0.000001044 0.000351387 2 6 0.010117028 -0.003590982 0.009268578 3 6 0.010138800 0.003599121 0.009286739 4 6 -0.000045235 0.000014172 0.000343041 5 1 0.000229989 0.000119254 -0.000415976 6 1 -0.000372950 -0.000031054 0.000080782 7 1 0.000232096 -0.000118067 -0.000422308 8 1 -0.000376471 0.000030979 0.000080277 9 6 0.000377317 -0.002571361 -0.001321175 10 1 -0.000669753 0.000196917 -0.000390711 11 6 0.000372664 0.002573253 -0.001321513 12 1 -0.000671913 -0.000197717 -0.000393431 13 1 0.000492677 0.000150670 0.000304232 14 1 0.000492797 -0.000150841 0.000304234 15 6 -0.009034817 0.002630172 -0.010083259 16 1 0.000615939 -0.000101662 0.001024104 17 6 -0.009026380 -0.002646693 -0.010074960 18 1 0.000617048 0.000102706 0.001021345 19 6 -0.001588303 -0.000072228 -0.000107046 20 6 -0.001597197 0.000068552 -0.000113342 21 8 -0.000980648 -0.000000929 0.001960494 22 8 0.000369903 0.000318512 0.000309481 23 8 0.000366088 -0.000321731 0.000309027 ------------------------------------------------------------------- Cartesian Forces: Max 0.010138800 RMS 0.003440681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51755 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483435 -0.760288 -0.526525 2 6 0 1.425199 -1.370053 0.323718 3 6 0 1.423676 1.370408 0.324889 4 6 0 2.482851 0.762467 -0.525508 5 1 0 3.468963 -1.123854 -0.117139 6 1 0 2.419319 -1.144043 -1.578917 7 1 0 3.467827 1.126217 -0.114939 8 1 0 2.419166 1.147561 -1.577432 9 6 0 0.930496 -0.711723 1.416793 10 1 0 0.397550 -1.247762 2.217132 11 6 0 0.929691 0.710625 1.417421 12 1 0 0.396143 1.245369 2.218221 13 1 0 1.252262 2.450700 0.192038 14 1 0 1.254874 -2.450407 0.189965 15 6 0 -0.231634 -0.688541 -1.076245 16 1 0 0.263799 -1.365001 -1.775818 17 6 0 -0.232058 0.689007 -1.076039 18 1 0 0.263110 1.365973 -1.775312 19 6 0 -1.390601 1.139145 -0.254765 20 6 0 -1.389751 -1.139618 -0.254901 21 8 0 -2.075505 -0.000516 0.212341 22 8 0 -1.867185 2.220050 0.047462 23 8 0 -1.865454 -2.220907 0.047341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488150 0.000000 3 C 2.527422 2.740462 0.000000 4 C 1.522756 2.527342 1.488160 0.000000 5 H 1.127405 2.105218 3.255754 2.167347 0.000000 6 H 1.122011 2.158559 3.307302 2.179103 1.799710 7 H 2.167332 3.255167 2.105144 1.127412 2.250072 8 H 2.179088 3.307676 2.158584 1.122005 2.897215 9 C 2.488064 1.368554 2.402239 2.890602 2.994431 10 H 3.480833 2.157784 3.389444 3.988932 3.859761 11 C 2.890784 2.402276 1.368562 2.487965 3.488279 12 H 3.989120 3.389473 2.157815 3.480747 4.528725 13 H 3.513198 3.826931 1.101845 2.208925 4.217439 14 H 2.208896 1.101847 3.826921 3.513174 2.599278 15 C 2.771090 2.273643 2.990401 3.126846 3.847571 16 H 2.617861 2.399360 3.638783 3.318672 3.616966 17 C 3.126711 2.990911 2.273403 2.771139 4.231254 18 H 3.318176 3.638985 2.399537 2.617915 4.384777 19 C 4.323176 3.815684 2.882644 3.901130 5.362413 20 C 3.901185 2.883027 3.814677 4.322986 4.860693 21 O 4.680503 3.760713 3.759836 4.680297 5.666707 22 O 5.304693 4.879032 3.410077 4.623382 6.299466 23 O 4.623372 3.410093 4.877802 5.304379 5.448540 6 7 8 9 10 6 H 0.000000 7 H 2.897702 0.000000 8 H 2.291605 1.799730 0.000000 9 C 3.373096 3.487445 3.826024 0.000000 10 H 4.302127 4.527796 4.921709 1.100869 0.000000 11 C 3.825811 2.993824 3.373217 1.422348 2.181282 12 H 4.921462 3.859155 4.302228 2.181290 2.493131 13 H 4.173785 2.599465 2.488143 3.406535 4.302344 14 H 2.488265 4.216914 4.174283 2.152522 2.508140 15 C 2.736369 4.231249 3.263311 2.750695 3.399255 16 H 2.175743 4.385257 3.316313 3.326262 3.996909 17 C 3.262325 3.847598 2.736906 3.086711 3.872009 18 H 3.314813 3.617254 2.176106 3.866750 4.773813 19 C 4.634848 4.860457 4.032845 3.406950 3.873639 20 C 4.032624 5.361871 4.635529 2.891575 3.052390 21 O 4.971891 5.666142 4.972266 3.315503 3.419182 22 O 5.686506 5.448413 4.707794 4.277544 4.675704 23 O 4.707827 6.298687 5.687216 3.459822 3.282711 11 12 13 14 15 11 C 0.000000 12 H 1.100865 0.000000 13 H 2.152552 2.508223 0.000000 14 H 3.406540 4.302325 4.901108 0.000000 15 C 3.086213 3.871384 3.696664 2.630050 0.000000 16 H 3.866317 4.773247 4.405575 2.454514 1.091995 17 C 2.750903 3.399459 2.629598 3.697249 1.377548 18 H 3.326763 3.997568 2.454694 4.405753 2.225869 19 C 2.891987 3.052769 2.984047 4.481205 2.314837 20 C 3.405858 3.872198 4.479998 2.984981 1.489736 21 O 3.314987 3.418308 4.133148 4.134475 2.352380 22 O 3.460876 3.284030 3.131302 5.619673 3.521029 23 O 4.275959 4.673607 5.618274 3.132005 2.505984 16 17 18 19 20 16 H 0.000000 17 C 2.225874 0.000000 18 H 2.730973 1.091997 0.000000 19 C 3.364727 1.489743 2.257936 0.000000 20 C 2.257923 2.314820 3.364757 2.278763 0.000000 21 O 3.359604 2.352373 3.359639 1.409294 1.409300 22 O 4.551707 2.505991 2.930890 1.219357 3.406866 23 O 2.930904 3.521017 4.551764 3.406861 1.219355 21 22 23 21 O 0.000000 22 O 2.236403 0.000000 23 O 2.236399 4.440957 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2501219 0.8507966 0.6471836 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8624616646 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.565071408882E-01 A.U. after 13 cycles Convg = 0.7672D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=1.45D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.18D-04 Max=2.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.62D-05 Max=5.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.96D-06 Max=8.39D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.59D-06 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 33 RMS=2.28D-07 Max=2.68D-06 LinEq1: Iter= 9 NonCon= 5 RMS=3.79D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337436 -0.000021928 0.000607983 2 6 0.011919575 -0.004200522 0.010487664 3 6 0.011936866 0.004209151 0.010505851 4 6 0.000345990 0.000031977 0.000599280 5 1 0.000337024 0.000142245 -0.000577905 6 1 -0.000497792 -0.000019204 0.000107838 7 1 0.000339518 -0.000140410 -0.000582429 8 1 -0.000500164 0.000018697 0.000106730 9 6 0.000265390 -0.002437781 -0.001190558 10 1 -0.000765869 0.000206839 -0.000431663 11 6 0.000262384 0.002439085 -0.001189828 12 1 -0.000767547 -0.000207527 -0.000433387 13 1 0.000771942 0.000250057 0.000505110 14 1 0.000772264 -0.000249804 0.000504781 15 6 -0.010518885 0.002385153 -0.011786299 16 1 0.000571194 -0.000146926 0.000968302 17 6 -0.010512570 -0.002396502 -0.011785970 18 1 0.000570892 0.000145963 0.000968067 19 6 -0.002292176 -0.000169524 -0.000574387 20 6 -0.002300689 0.000165489 -0.000579513 21 8 -0.001175488 -0.000001175 0.002693134 22 8 0.000452673 0.000465666 0.000539016 23 8 0.000448033 -0.000469018 0.000538181 ------------------------------------------------------------------- Cartesian Forces: Max 0.011936866 RMS 0.003984318 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 0.77628 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484072 -0.760297 -0.525738 2 6 0 1.438905 -1.374740 0.335865 3 6 0 1.437400 1.375105 0.337055 4 6 0 2.483496 0.762488 -0.524732 5 1 0 3.474309 -1.122102 -0.125496 6 1 0 2.412155 -1.144161 -1.577582 7 1 0 3.473205 1.124491 -0.123349 8 1 0 2.411974 1.147671 -1.576114 9 6 0 0.930811 -0.714538 1.415366 10 1 0 0.386918 -1.245376 2.211832 11 6 0 0.930003 0.713442 1.415994 12 1 0 0.385491 1.242974 2.212902 13 1 0 1.264141 2.454443 0.199974 14 1 0 1.266757 -2.454144 0.197896 15 6 0 -0.243902 -0.685539 -1.089655 16 1 0 0.272214 -1.369330 -1.766068 17 6 0 -0.244319 0.685993 -1.089450 18 1 0 0.271520 1.370290 -1.765564 19 6 0 -1.393501 1.138924 -0.255716 20 6 0 -1.392661 -1.139402 -0.255856 21 8 0 -2.076514 -0.000517 0.214841 22 8 0 -1.866796 2.220489 0.048017 23 8 0 -1.865069 -2.221348 0.047895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487371 0.000000 3 C 2.529798 2.749845 0.000000 4 C 1.522785 2.529730 1.487378 0.000000 5 H 1.127681 2.102272 3.255609 2.166281 0.000000 6 H 1.122006 2.159088 3.310994 2.179195 1.799225 7 H 2.166271 3.255059 2.102209 1.127687 2.246594 8 H 2.179182 3.311357 2.159106 1.122002 2.895638 9 C 2.486483 1.363578 2.405409 2.890746 3.001623 10 H 3.482477 2.154684 3.388985 3.989478 3.874310 11 C 2.890910 2.405444 1.363583 2.486396 3.495555 12 H 3.989648 3.389008 2.154710 3.482404 4.538996 13 H 3.514177 3.835576 1.101717 2.207881 4.216923 14 H 2.207853 1.101719 3.835574 3.514166 2.598500 15 C 2.786652 2.310616 3.018034 3.139207 3.865912 16 H 2.607998 2.404022 3.648658 3.312904 3.606385 17 C 3.139052 3.018507 2.310405 2.786707 4.245775 18 H 3.312394 3.648833 2.404227 2.608050 4.377179 19 C 4.326144 3.832884 2.901923 3.904508 5.368870 20 C 3.904563 2.902289 3.831909 4.325976 4.868745 21 O 4.682379 3.776415 3.775561 4.682183 5.673219 22 O 5.305124 4.892462 3.422854 4.623727 6.303207 23 O 4.623716 3.422852 4.891256 5.304828 5.454114 6 7 8 9 10 6 H 0.000000 7 H 2.896101 0.000000 8 H 2.291833 1.799243 0.000000 9 C 3.367000 3.494773 3.822384 0.000000 10 H 4.297846 4.538117 4.916916 1.100894 0.000000 11 C 3.822167 3.001069 3.367122 1.427980 2.182949 12 H 4.916661 3.873769 4.297949 2.182956 2.488351 13 H 4.174636 2.598706 2.485892 3.410385 4.301831 14 H 2.486023 4.216425 4.175129 2.149726 2.508221 15 C 2.739168 4.245802 3.263583 2.766933 3.407516 16 H 2.159995 4.377672 3.309071 3.314215 3.981483 17 C 3.262605 3.865956 2.739686 3.101052 3.876481 18 H 3.307585 3.606670 2.160322 3.859985 4.761796 19 C 4.630640 4.868527 4.028047 3.410317 3.865691 20 C 4.027853 5.368372 4.631309 2.893443 3.044276 21 O 4.966775 5.672689 4.967130 3.315885 3.406779 22 O 5.680921 5.454007 4.700703 4.279093 4.666213 23 O 4.700761 6.302470 5.681619 3.457947 3.272092 11 12 13 14 15 11 C 0.000000 12 H 1.100891 0.000000 13 H 2.149753 2.508299 0.000000 14 H 3.410391 4.301810 4.908588 0.000000 15 C 3.100561 3.875846 3.714407 2.658542 0.000000 16 H 3.859552 4.761215 4.412536 2.454199 1.091549 17 C 2.767135 3.407700 2.658097 3.714980 1.371532 18 H 3.314719 3.982134 2.454388 4.412705 2.224622 19 C 2.893841 3.044620 3.000217 4.493648 2.312076 20 C 3.409234 3.864235 4.492449 3.001157 1.490255 21 O 3.315366 3.405876 4.145724 4.147052 2.351475 22 O 3.458994 3.273386 3.143341 5.629726 3.517539 23 O 4.277512 4.664098 5.628331 3.144047 2.506175 16 17 18 19 20 16 H 0.000000 17 C 2.224628 0.000000 18 H 2.739620 1.091550 0.000000 19 C 3.368547 1.490261 2.259528 0.000000 20 C 2.259516 2.312063 3.368571 2.278326 0.000000 21 O 3.363655 2.351470 3.363686 1.409347 1.409351 22 O 4.555554 2.506181 2.929899 1.219035 3.406760 23 O 2.929910 3.517530 4.555602 3.406756 1.219033 21 22 23 21 O 0.000000 22 O 2.237115 0.000000 23 O 2.237112 4.441838 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468854 0.8477514 0.6456275 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5129022666 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.591117800869E-01 A.U. after 13 cycles Convg = 0.5467D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.42D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.81D-05 Max=4.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.85D-06 Max=6.47D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.08D-06 LinEq1: Iter= 9 NonCon= 3 RMS=3.82D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.85D-09 Max=6.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833895 -0.000039716 0.000844873 2 6 0.012284321 -0.004191100 0.010421782 3 6 0.012297740 0.004199558 0.010438063 4 6 0.000840195 0.000048190 0.000836697 5 1 0.000410969 0.000140165 -0.000688573 6 1 -0.000574935 0.000002001 0.000130783 7 1 0.000412971 -0.000138203 -0.000692154 8 1 -0.000576745 -0.000002743 0.000129603 9 6 0.000101772 -0.001966378 -0.000906685 10 1 -0.000750220 0.000190725 -0.000422705 11 6 0.000100116 0.001967059 -0.000905639 12 1 -0.000751394 -0.000191393 -0.000424035 13 1 0.001013684 0.000320011 0.000688300 14 1 0.001014066 -0.000319543 0.000687741 15 6 -0.010736908 0.001790831 -0.012058786 16 1 0.000394316 -0.000146494 0.000766968 17 6 -0.010732694 -0.001800394 -0.012060456 18 1 0.000394157 0.000145666 0.000766704 19 6 -0.002867322 -0.000236737 -0.001130333 20 6 -0.002874911 0.000232588 -0.001134292 21 8 -0.001198155 -0.000001151 0.003197363 22 8 0.000485019 0.000550605 0.000758113 23 8 0.000480063 -0.000553548 0.000756668 ------------------------------------------------------------------- Cartesian Forces: Max 0.012297740 RMS 0.004058058 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.03500 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485284 -0.760320 -0.524687 2 6 0 1.452728 -1.379278 0.347632 3 6 0 1.451236 1.379653 0.348840 4 6 0 2.484714 0.762519 -0.523690 5 1 0 3.480568 -1.120502 -0.135102 6 1 0 2.404103 -1.144003 -1.575990 7 1 0 3.479492 1.122920 -0.132998 8 1 0 2.403899 1.147504 -1.574540 9 6 0 0.930923 -0.716733 1.414308 10 1 0 0.376864 -1.243213 2.206704 11 6 0 0.930113 0.715637 1.414938 12 1 0 0.375422 1.240803 2.207760 13 1 0 1.279109 2.458893 0.210265 14 1 0 1.281731 -2.458587 0.208179 15 6 0 -0.256129 -0.683330 -1.103095 16 1 0 0.277709 -1.373052 -1.758779 17 6 0 -0.256542 0.683774 -1.102892 18 1 0 0.277011 1.374002 -1.758276 19 6 0 -1.397022 1.138647 -0.257301 20 6 0 -1.396189 -1.139129 -0.257445 21 8 0 -2.077512 -0.000518 0.217716 22 8 0 -1.866392 2.220979 0.048753 23 8 0 -1.864669 -2.221841 0.048629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486681 0.000000 3 C 2.532151 2.758932 0.000000 4 C 1.522839 2.532093 1.486687 0.000000 5 H 1.127874 2.100508 3.256250 2.165294 0.000000 6 H 1.122070 2.158886 3.313874 2.179142 1.798747 7 H 2.165286 3.255729 2.100452 1.127879 2.243424 8 H 2.179130 3.314227 2.158900 1.122065 2.893968 9 C 2.485486 1.359796 2.408482 2.891071 3.010713 10 H 3.484124 2.152242 3.389006 3.990118 3.889999 11 C 2.891220 2.408514 1.359799 2.485410 3.504120 12 H 3.990273 3.389025 2.152264 3.484062 4.550462 13 H 3.515443 3.844551 1.101630 2.206775 4.216370 14 H 2.206749 1.101632 3.844555 3.515441 2.596767 15 C 2.802825 2.347157 3.046163 3.152524 3.884719 16 H 2.602270 2.411986 3.660138 3.310133 3.599780 17 C 3.152354 3.046607 2.346973 2.802884 4.261223 18 H 3.309613 3.660289 2.412214 2.602320 4.372645 19 C 4.330111 3.850580 2.921997 3.909003 5.376762 20 C 3.909060 2.922349 3.849634 4.329961 4.878328 21 O 4.684823 3.792157 3.791323 4.684636 5.680766 22 O 5.306040 4.905889 3.435774 4.624600 6.307875 23 O 4.624589 3.435759 4.904703 5.305760 5.460611 6 7 8 9 10 6 H 0.000000 7 H 2.894414 0.000000 8 H 2.291508 1.798763 0.000000 9 C 3.360759 3.503382 3.818148 0.000000 10 H 4.292821 4.549625 4.911436 1.100933 0.000000 11 C 3.817926 3.010203 3.360884 1.432371 2.184050 12 H 4.911172 3.889511 4.292927 2.184055 2.484017 13 H 4.175785 2.596986 2.484034 3.414023 4.301791 14 H 2.484171 4.215892 4.176271 2.147526 2.507991 15 C 2.740927 4.261278 3.263428 2.783438 3.415980 16 H 2.146492 4.373152 3.302701 3.305438 3.968846 17 C 3.262456 3.884777 2.741431 3.115733 3.881740 18 H 3.301227 3.600063 2.146791 3.855395 4.751932 19 C 4.625795 4.878123 4.022710 3.414094 3.858917 20 C 4.022537 5.376302 4.626457 2.896313 3.037529 21 O 4.960827 5.680264 4.961167 3.315943 3.394750 22 O 5.674506 5.460517 4.692848 4.280172 4.657207 23 O 4.692924 6.307176 5.675195 3.456264 3.261820 11 12 13 14 15 11 C 0.000000 12 H 1.100930 0.000000 13 H 2.147551 2.508063 0.000000 14 H 3.414030 4.301768 4.917481 0.000000 15 C 3.115248 3.881096 3.735697 2.689979 0.000000 16 H 3.854962 4.751339 4.423092 2.460766 1.091156 17 C 2.783637 3.416150 2.689545 3.736258 1.367103 18 H 3.305946 3.969493 2.460964 4.423251 2.223986 19 C 2.896700 3.037847 3.020487 4.509154 2.310109 20 C 3.413020 3.857450 4.507964 3.021428 1.490844 21 O 3.315422 3.393824 4.161209 4.162536 2.351214 22 O 3.457305 3.263095 3.158618 5.642201 3.514927 23 O 4.278596 4.655079 5.640810 3.159326 2.506170 16 17 18 19 20 16 H 0.000000 17 C 2.223993 0.000000 18 H 2.747055 1.091156 0.000000 19 C 3.371615 1.490848 2.260687 0.000000 20 C 2.260676 2.310098 3.371635 2.277776 0.000000 21 O 3.367112 2.351211 3.367140 1.409398 1.409402 22 O 4.558662 2.506173 2.928635 1.218779 3.406637 23 O 2.928642 3.514921 4.558705 3.406635 1.218777 21 22 23 21 O 0.000000 22 O 2.237894 0.000000 23 O 2.237893 4.442820 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434733 0.8444401 0.6439539 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1246304738 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.616809685689E-01 A.U. after 13 cycles Convg = 0.3866D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.00D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.91D-05 Max=3.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.62D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.28D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001311421 -0.000046003 0.001022209 2 6 0.011802309 -0.003780887 0.009720587 3 6 0.011812403 0.003788594 0.009734118 4 6 0.001316151 0.000053464 0.001014896 5 1 0.000444906 0.000118121 -0.000741720 6 1 -0.000605285 0.000025335 0.000149783 7 1 0.000446546 -0.000116136 -0.000744634 8 1 -0.000606727 -0.000026151 0.000148633 9 6 -0.000034818 -0.001459212 -0.000653773 10 1 -0.000670461 0.000160814 -0.000385265 11 6 -0.000035369 0.001459395 -0.000652914 12 1 -0.000671243 -0.000161385 -0.000386296 13 1 0.001185214 0.000349811 0.000823011 14 1 0.001185552 -0.000349180 0.000822307 15 6 -0.010271028 0.001236915 -0.011474947 16 1 0.000188896 -0.000126347 0.000519337 17 6 -0.010267782 -0.001245302 -0.011476877 18 1 0.000188739 0.000125567 0.000519012 19 6 -0.003266916 -0.000264334 -0.001636129 20 6 -0.003273415 0.000260268 -0.001639124 21 8 -0.001106991 -0.000001009 0.003452393 22 8 0.000466467 0.000571219 0.000933732 23 8 0.000461431 -0.000573557 0.000931662 ------------------------------------------------------------------- Cartesian Forces: Max 0.011812403 RMS 0.003875284 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.29373 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.487100 -0.760342 -0.523388 2 6 0 1.466557 -1.383493 0.359032 3 6 0 1.465075 1.383876 0.360254 4 6 0 2.486536 0.762549 -0.522399 5 1 0 3.487547 -1.119218 -0.145679 6 1 0 2.395375 -1.143555 -1.574121 7 1 0 3.486494 1.121665 -0.143611 8 1 0 2.395153 1.147045 -1.572689 9 6 0 0.930880 -0.718426 1.413506 10 1 0 0.367622 -1.241337 2.201835 11 6 0 0.930070 0.717330 1.414137 12 1 0 0.366170 1.238919 2.202879 13 1 0 1.296948 2.463832 0.222734 14 1 0 1.299574 -2.463517 0.220637 15 6 0 -0.268297 -0.681703 -1.116412 16 1 0 0.280374 -1.376164 -1.754049 17 6 0 -0.268706 0.682138 -1.116212 18 1 0 0.279673 1.377103 -1.753550 19 6 0 -1.401142 1.138337 -0.259523 20 6 0 -1.400317 -1.138825 -0.259671 21 8 0 -2.078466 -0.000519 0.220898 22 8 0 -1.866003 2.221496 0.049668 23 8 0 -1.864284 -2.222360 0.049541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486100 0.000000 3 C 2.534369 2.767370 0.000000 4 C 1.522891 2.534320 1.486104 0.000000 5 H 1.127985 2.099756 3.257582 2.164484 0.000000 6 H 1.122189 2.158091 3.315898 2.178914 1.798299 7 H 2.164479 3.257087 2.099706 1.127990 2.240885 8 H 2.178902 3.316242 2.158102 1.122185 2.892341 9 C 2.484982 1.356900 2.411302 2.891553 3.021297 10 H 3.485740 2.150299 3.389331 3.990840 3.906362 11 C 2.891688 2.411332 1.356902 2.484915 3.513776 12 H 3.990980 3.389346 2.150319 3.485688 4.562842 13 H 3.516882 3.853473 1.101582 2.205607 4.215768 14 H 2.205583 1.101584 3.853482 3.516886 2.593945 15 C 2.819587 2.383099 3.074368 3.166673 3.903858 16 H 2.600655 2.423261 3.673094 3.310318 3.597059 17 C 3.166489 3.074786 2.382936 2.819652 4.277412 18 H 3.309789 3.673226 2.423509 2.600702 4.371193 19 C 4.335093 3.868583 2.942722 3.914634 5.385981 20 C 3.914691 2.943063 3.867661 4.334959 4.889232 21 O 4.687824 3.807740 3.806923 4.687644 5.689145 22 O 5.307472 4.919106 3.448790 4.626054 6.313401 23 O 4.626045 3.448766 4.917938 5.307206 5.467827 6 7 8 9 10 6 H 0.000000 7 H 2.892771 0.000000 8 H 2.290601 1.798314 0.000000 9 C 3.354310 3.513077 3.813324 0.000000 10 H 4.287095 4.562045 4.905332 1.100980 0.000000 11 C 3.813096 3.020823 3.354438 1.435756 2.184763 12 H 4.905058 3.905917 4.287205 2.184767 2.480256 13 H 4.177137 2.594173 2.482645 3.417413 4.302181 14 H 2.482788 4.215309 4.177616 2.145743 2.507470 15 C 2.741888 4.277491 3.262893 2.799975 3.424667 16 H 2.135348 4.371712 3.297236 3.299876 3.959142 17 C 3.261926 3.903929 2.742381 3.130504 3.887685 18 H 3.295771 3.597340 2.135624 3.852993 4.744368 19 C 4.620470 4.889038 4.017005 3.418322 3.853525 20 C 4.016849 5.385555 4.621126 2.900127 3.032347 21 O 4.954178 5.688668 4.954506 3.315701 3.383354 22 O 5.667416 5.467742 4.684435 4.280859 4.648883 23 O 4.684527 6.312736 5.668097 3.454730 3.252104 11 12 13 14 15 11 C 0.000000 12 H 1.100978 0.000000 13 H 2.145766 2.507536 0.000000 14 H 3.417421 4.302158 4.927351 0.000000 15 C 3.130025 3.887034 3.760013 2.724111 0.000000 16 H 3.852561 4.743764 4.436965 2.473963 1.090823 17 C 2.800173 3.424827 2.723689 3.760560 1.363841 18 H 3.300388 3.959787 2.474172 4.437113 2.223713 19 C 2.900506 3.032645 3.044536 4.527447 2.308710 20 C 3.417257 3.852051 4.526267 3.045475 1.491454 21 O 3.315180 3.382411 4.179289 4.180612 2.351409 22 O 3.455766 3.253364 3.176938 5.656806 3.512972 23 O 4.279289 4.646745 5.655420 3.177646 2.506042 16 17 18 19 20 16 H 0.000000 17 C 2.223720 0.000000 18 H 2.753267 1.090823 0.000000 19 C 3.373991 1.491457 2.261474 0.000000 20 C 2.261463 2.308703 3.374008 2.277162 0.000000 21 O 3.370006 2.351407 3.370031 1.409456 1.409458 22 O 4.561083 2.506044 2.927203 1.218577 3.406510 23 O 2.927208 3.512970 4.561121 3.406509 1.218576 21 22 23 21 O 0.000000 22 O 2.238708 0.000000 23 O 2.238708 4.443856 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399923 0.8408939 0.6421818 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7064554732 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.641020805389E-01 A.U. after 13 cycles Convg = 0.2953D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=5.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.72D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=1.22D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.24D-06 Max=4.67D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.36D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.11D-07 Max=2.59D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.21D-08 Max=2.51D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.50D-09 Max=4.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001700619 -0.000040954 0.001128745 2 6 0.010913219 -0.003185335 0.008770863 3 6 0.010920621 0.003192091 0.008781549 4 6 0.001704114 0.000047661 0.001122302 5 1 0.000444837 0.000086436 -0.000742807 6 1 -0.000595117 0.000044873 0.000164664 7 1 0.000446148 -0.000084506 -0.000745182 8 1 -0.000596282 -0.000045686 0.000163591 9 6 -0.000116598 -0.001041248 -0.000480042 10 1 -0.000563422 0.000126221 -0.000334750 11 6 -0.000116347 0.001041132 -0.000479509 12 1 -0.000563895 -0.000126662 -0.000335534 13 1 0.001276571 0.000341278 0.000897994 14 1 0.001276824 -0.000340547 0.000897222 15 6 -0.009507534 0.000834553 -0.010476758 16 1 0.000012575 -0.000100161 0.000290800 17 6 -0.009504839 -0.000842167 -0.010478343 18 1 0.000012421 0.000099434 0.000290419 19 6 -0.003482746 -0.000256995 -0.001999932 20 6 -0.003488202 0.000253125 -0.002002215 21 8 -0.000965751 -0.000000818 0.003472756 22 8 0.000398899 0.000540559 0.001048390 23 8 0.000393886 -0.000542284 0.001045776 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920621 RMS 0.003576127 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.55248 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489517 -0.760351 -0.521865 2 6 0 1.480329 -1.387271 0.370084 3 6 0 1.478856 1.387663 0.371318 4 6 0 2.488956 0.762567 -0.520884 5 1 0 3.495032 -1.118338 -0.156867 6 1 0 2.386260 -1.142848 -1.571960 7 1 0 3.493999 1.120815 -0.154831 8 1 0 2.386022 1.146327 -1.570546 9 6 0 0.930743 -0.719731 1.412866 10 1 0 0.359349 -1.239782 2.197289 11 6 0 0.929933 0.718635 1.413498 12 1 0 0.357891 1.237358 2.198324 13 1 0 1.317219 2.468999 0.237026 14 1 0 1.319849 -2.468673 0.234917 15 6 0 -0.280419 -0.680483 -1.129505 16 1 0 0.280525 -1.378687 -1.751726 17 6 0 -0.280825 0.680908 -1.129307 18 1 0 0.279821 1.379615 -1.751232 19 6 0 -1.405800 1.138020 -0.262312 20 6 0 -1.404982 -1.138513 -0.262463 21 8 0 -2.079368 -0.000520 0.224287 22 8 0 -1.865669 2.222016 0.050747 23 8 0 -1.863956 -2.222880 0.050618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485618 0.000000 3 C 2.536370 2.774934 0.000000 4 C 1.522918 2.536327 1.485622 0.000000 5 H 1.128024 2.099768 3.259445 2.163908 0.000000 6 H 1.122348 2.156846 3.317107 2.178512 1.797905 7 H 2.163905 3.258972 2.099724 1.128028 2.239154 8 H 2.178500 3.317445 2.156856 1.122345 2.890864 9 C 2.484877 1.354640 2.413785 2.892167 3.032907 10 H 3.487302 2.148727 3.389827 3.991628 3.922920 11 C 2.892288 2.413812 1.354642 2.484818 3.524237 12 H 3.991755 3.389839 2.148745 3.487257 4.575793 13 H 3.518366 3.862011 1.101567 2.204384 4.215092 14 H 2.204361 1.101569 3.862022 3.518375 2.590043 15 C 2.836927 2.418378 3.102378 3.181549 3.923235 16 H 2.602795 2.437556 3.687276 3.313172 3.597834 17 C 3.181353 3.102773 2.418234 2.836994 4.294184 18 H 3.312636 3.687392 2.437821 2.602842 4.372568 19 C 4.341046 3.886742 2.963959 3.921346 5.396334 20 C 3.921405 2.964290 3.885841 4.340926 4.901193 21 O 4.691353 3.823059 3.822254 4.691179 5.698133 22 O 5.309430 4.932001 3.461901 4.628122 6.319666 23 O 4.628116 3.461870 4.930848 5.309176 5.475565 6 7 8 9 10 6 H 0.000000 7 H 2.891282 0.000000 8 H 2.289176 1.797919 0.000000 9 C 3.347648 3.523573 3.807986 0.000000 10 H 4.280771 4.575032 4.898724 1.101028 0.000000 11 C 3.807751 3.032464 3.347780 1.438366 2.185244 12 H 4.898439 3.922512 4.280886 2.185246 2.477140 13 H 4.178603 2.590274 2.481757 3.420521 4.302930 14 H 2.481904 4.214649 4.179073 2.144241 2.506719 15 C 2.742394 4.294286 3.262155 2.816400 3.433610 16 H 2.126512 4.373099 3.292664 3.297219 3.952244 17 C 3.261192 3.923317 2.742877 3.145207 3.894241 18 H 3.291208 3.598112 2.126770 3.852593 4.739028 19 C 4.614895 4.901008 4.011166 3.422995 3.849589 20 C 4.011024 5.395939 4.615548 2.904775 3.028779 21 O 4.947044 5.697678 4.947361 3.315230 3.372810 22 O 5.659893 5.475486 4.675743 4.281257 4.641378 23 O 4.675849 6.319034 5.660569 3.453334 3.243110 11 12 13 14 15 11 C 0.000000 12 H 1.101026 0.000000 13 H 2.144261 2.506779 0.000000 14 H 3.420529 4.302906 4.937674 0.000000 15 C 3.144733 3.893585 3.786700 2.760458 0.000000 16 H 3.852159 4.738415 4.453601 2.492993 1.090553 17 C 2.816596 3.433762 2.760051 3.787232 1.361391 18 H 3.297735 3.952889 2.493216 4.453737 2.223605 19 C 2.905146 3.029060 3.071755 4.548037 2.307696 20 C 3.421939 3.848111 4.546868 3.072689 1.492044 21 O 3.314709 3.371853 4.199463 4.200782 2.351876 22 O 3.454365 3.244358 3.197887 5.673095 3.511483 23 O 4.279692 4.639234 5.671716 3.198592 2.505847 16 17 18 19 20 16 H 0.000000 17 C 2.223612 0.000000 18 H 2.758302 1.090553 0.000000 19 C 3.375776 1.492046 2.261983 0.000000 20 C 2.261973 2.307691 3.375790 2.276533 0.000000 21 O 3.372398 2.351875 3.372420 1.409520 1.409521 22 O 4.562907 2.505848 2.925730 1.218414 3.406389 23 O 2.925732 3.511483 4.562940 3.406389 1.218413 21 22 23 21 O 0.000000 22 O 2.239519 0.000000 23 O 2.239520 4.444897 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365292 0.8371421 0.6403266 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2666169367 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.663284667064E-01 A.U. after 12 cycles Convg = 0.9007D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.46D-03 Max=1.02D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.11D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.78D-05 Max=1.53D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.40D-06 Max=3.38D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.51D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.93D-07 Max=2.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=3.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001978739 -0.000029623 0.001172995 2 6 0.009891703 -0.002563423 0.007778578 3 6 0.009897028 0.002569266 0.007786735 4 6 0.001981213 0.000035683 0.001167345 5 1 0.000422473 0.000055375 -0.000704619 6 1 -0.000554409 0.000057387 0.000175231 7 1 0.000423488 -0.000053559 -0.000706545 8 1 -0.000555354 -0.000058154 0.000174259 9 6 -0.000139545 -0.000733649 -0.000373542 10 1 -0.000453807 0.000093226 -0.000281995 11 6 -0.000138791 0.000733417 -0.000373302 12 1 -0.000454043 -0.000093536 -0.000282570 13 1 0.001294851 0.000304691 0.000917322 14 1 0.001295010 -0.000303926 0.000916550 15 6 -0.008665482 0.000569247 -0.009352138 16 1 -0.000115916 -0.000074292 0.000110106 17 6 -0.008663210 -0.000576305 -0.009353331 18 1 -0.000116065 0.000073618 0.000109692 19 6 -0.003533922 -0.000226051 -0.002189253 20 6 -0.003538454 0.000222450 -0.002191040 21 8 -0.000827196 -0.000000630 0.003301788 22 8 0.000288326 0.000477731 0.001100389 23 8 0.000283363 -0.000478943 0.001097345 ------------------------------------------------------------------- Cartesian Forces: Max 0.009897028 RMS 0.003241642 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.81126 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492509 -0.760341 -0.520147 2 6 0 1.494031 -1.390570 0.380813 3 6 0 1.492564 1.390969 0.382058 4 6 0 2.491951 0.762565 -0.519174 5 1 0 3.502846 -1.117858 -0.168302 6 1 0 2.377073 -1.141949 -1.569495 7 1 0 3.501830 1.120368 -0.166295 8 1 0 2.376819 1.145416 -1.568099 9 6 0 0.930579 -0.720744 1.412324 10 1 0 0.352101 -1.238550 2.193093 11 6 0 0.929771 0.719648 1.412956 12 1 0 0.350640 1.236122 2.194120 13 1 0 1.339365 2.474144 0.252704 14 1 0 1.341997 -2.473806 0.250582 15 6 0 -0.292536 -0.679540 -1.142335 16 1 0 0.278565 -1.380669 -1.751521 17 6 0 -0.292939 0.679955 -1.142138 18 1 0 0.277856 1.381586 -1.751033 19 6 0 -1.410909 1.137718 -0.265548 20 6 0 -1.410097 -1.138216 -0.265701 21 8 0 -2.080231 -0.000520 0.227762 22 8 0 -1.865443 2.222516 0.051966 23 8 0 -1.863735 -2.223381 0.051833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485219 0.000000 3 C 2.538110 2.781540 0.000000 4 C 1.522907 2.538073 1.485222 0.000000 5 H 1.128004 2.100294 3.261647 2.163565 0.000000 6 H 1.122533 2.155291 3.317618 2.177968 1.797577 7 H 2.163564 3.261195 2.100254 1.128008 2.238227 8 H 2.177957 3.317951 2.155299 1.122530 2.889598 9 C 2.485083 1.352833 2.415908 2.892883 3.045099 10 H 3.488796 2.147433 3.390409 3.992469 3.939282 11 C 2.892992 2.415932 1.352834 2.485030 3.535183 12 H 3.992582 3.390418 2.147449 3.488758 4.588972 13 H 3.519792 3.869929 1.101576 2.203123 4.214306 14 H 2.203103 1.101578 3.869941 3.519804 2.585213 15 C 2.854842 2.453032 3.130074 3.197087 3.942815 16 H 2.608186 2.454446 3.702423 3.318315 3.601616 17 C 3.196880 3.130449 2.452904 2.854911 4.311434 18 H 3.317773 3.702526 2.454726 2.608233 4.376393 19 C 4.347887 3.904958 2.985580 3.929044 5.407594 20 C 3.929105 2.985904 3.904076 4.347781 4.913950 21 O 4.695386 3.838100 3.837306 4.695217 5.707544 22 O 5.311920 4.944552 3.475147 4.630825 6.326543 23 O 4.630822 3.475111 4.943413 5.311679 5.483688 6 7 8 9 10 6 H 0.000000 7 H 2.890004 0.000000 8 H 2.287365 1.797590 0.000000 9 C 3.340808 3.534553 3.802247 0.000000 10 H 4.273980 4.588245 4.891762 1.101072 0.000000 11 C 3.802004 3.044684 3.340945 1.440393 2.185602 12 H 4.891467 3.938903 4.274099 2.185604 2.474673 13 H 4.180117 2.585445 2.481361 3.423322 4.303940 14 H 2.481513 4.213876 4.180577 2.142926 2.505812 15 C 2.742827 4.311559 3.261472 2.832665 3.442837 16 H 2.119872 4.376936 3.288985 3.297049 3.947858 17 C 3.260511 3.942906 2.743302 3.159783 3.901346 18 H 3.287536 3.601894 2.120115 3.853916 4.735689 19 C 4.609335 4.913773 4.005445 3.428076 3.847047 20 C 4.005315 5.407228 4.609984 2.910123 3.026727 21 O 4.939691 5.707108 4.939998 3.314648 3.363255 22 O 5.652230 5.483611 4.667070 4.281483 4.634750 23 O 4.667189 6.325941 5.652900 3.452108 3.234937 11 12 13 14 15 11 C 0.000000 12 H 1.101070 0.000000 13 H 2.142944 2.505867 0.000000 14 H 3.423330 4.303916 4.947951 0.000000 15 C 3.159315 3.900688 3.815096 2.798447 0.000000 16 H 3.853481 4.735068 4.472338 2.516794 1.090342 17 C 2.832861 3.442983 2.798056 3.815611 1.359495 18 H 3.297572 3.948505 2.517032 4.472461 2.223533 19 C 2.910488 3.026996 3.101392 4.570338 2.306933 20 C 3.427029 3.845569 4.569183 3.102317 1.492586 21 O 3.314127 3.362289 4.221164 4.222476 2.352463 22 O 3.453133 3.236174 3.220933 5.690567 3.510316 23 O 4.279924 4.632604 5.689196 3.221635 2.505624 16 17 18 19 20 16 H 0.000000 17 C 2.223541 0.000000 18 H 2.762255 1.090342 0.000000 19 C 3.377086 1.492587 2.262314 0.000000 20 C 2.262305 2.306930 3.377099 2.275934 0.000000 21 O 3.374357 2.352464 3.374377 1.409586 1.409587 22 O 4.564239 2.505623 2.924329 1.218278 3.406283 23 O 2.924329 3.510318 4.564267 3.406284 1.218278 21 22 23 21 O 0.000000 22 O 2.240296 0.000000 23 O 2.240297 4.445897 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331420 0.8332056 0.6383960 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8113066105 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.683487422614E-01 A.U. after 12 cycles Convg = 0.6884D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.22D-06 Max=3.43D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.32D-07 Max=8.13D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.58D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.52D-08 Max=2.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002153014 -0.000017847 0.001173487 2 6 0.008883404 -0.002005192 0.006842906 3 6 0.008887166 0.002010259 0.006849009 4 6 0.002154648 0.000023312 0.001168544 5 1 0.000389222 0.000031103 -0.000642020 6 1 -0.000494606 0.000062387 0.000181528 7 1 0.000389987 -0.000029440 -0.000643579 8 1 -0.000495381 -0.000063089 0.000180668 9 6 -0.000107991 -0.000518614 -0.000309395 10 1 -0.000355182 0.000065609 -0.000233806 11 6 -0.000106952 0.000518412 -0.000309335 12 1 -0.000355246 -0.000065807 -0.000234207 13 1 0.001256509 0.000253289 0.000893503 14 1 0.001256589 -0.000252544 0.000892778 15 6 -0.007851782 0.000398186 -0.008260600 16 1 -0.000200227 -0.000051559 -0.000019921 17 6 -0.007849939 -0.000404788 -0.008261557 18 1 -0.000200378 0.000050934 -0.000020354 19 6 -0.003455664 -0.000183722 -0.002219132 20 6 -0.003459430 0.000180431 -0.002220551 21 8 -0.000723962 -0.000000487 0.002997708 22 8 0.000145564 0.000399865 0.001098840 23 8 0.000140637 -0.000400698 0.001095485 ------------------------------------------------------------------- Cartesian Forces: Max 0.008887166 RMS 0.002913475 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.07005 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496042 -0.760312 -0.518254 2 6 0 1.507674 -1.393403 0.391251 3 6 0 1.506213 1.393810 0.392504 4 6 0 2.495486 0.762545 -0.517288 5 1 0 3.510872 -1.117712 -0.179668 6 1 0 2.368100 -1.140938 -1.566719 7 1 0 3.509872 1.120253 -0.177687 8 1 0 2.367833 1.144394 -1.565341 9 6 0 0.930472 -0.721541 1.411839 10 1 0 0.345854 -1.237611 2.189229 11 6 0 0.929665 0.720444 1.412471 12 1 0 0.344392 1.235180 2.190251 13 1 0 1.362812 2.479070 0.269330 14 1 0 1.365446 -2.478718 0.267194 15 6 0 -0.304699 -0.678788 -1.154907 16 1 0 0.274856 -1.382170 -1.753127 17 6 0 -0.305099 0.679192 -1.154712 18 1 0 0.274143 1.383074 -1.752647 19 6 0 -1.416374 1.137446 -0.269091 20 6 0 -1.415568 -1.137949 -0.269246 21 8 0 -2.081097 -0.000521 0.231200 22 8 0 -1.865381 2.222978 0.053292 23 8 0 -1.863679 -2.223845 0.053155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484882 0.000000 3 C 2.539584 2.787213 0.000000 4 C 1.522857 2.539552 1.484884 0.000000 5 H 1.127943 2.101132 3.264013 2.163414 0.000000 6 H 1.122730 2.153537 3.317583 2.177333 1.797325 7 H 2.163415 3.263580 2.101095 1.127947 2.237966 8 H 2.177322 3.317911 2.153545 1.122728 2.888555 9 C 2.485512 1.351354 2.417690 2.893667 3.057500 10 H 3.490213 2.146350 3.391021 3.993341 3.955172 11 C 2.893764 2.417712 1.351355 2.485465 3.546315 12 H 3.993442 3.391028 2.146365 3.490180 4.602087 13 H 3.521093 3.877098 1.101601 2.201858 4.213383 14 H 2.201839 1.101603 3.877111 3.521106 2.579705 15 C 2.873347 2.487162 3.157459 3.213259 3.962616 16 H 2.616350 2.473525 3.718338 3.325402 3.607979 17 C 3.213042 3.157815 2.487048 2.873418 4.329112 18 H 3.324856 3.718430 2.473820 2.616396 4.382306 19 C 4.355522 3.923175 3.007482 3.937614 5.419547 20 C 3.937677 3.007799 3.922310 4.355427 4.927296 21 O 4.699911 3.852922 3.852138 4.699746 5.717258 22 O 5.314950 4.956806 3.488585 4.634176 6.333923 23 O 4.634178 3.488547 4.955679 5.314720 5.492134 6 7 8 9 10 6 H 0.000000 7 H 2.888951 0.000000 8 H 2.285332 1.797337 0.000000 9 C 3.333838 3.545715 3.796223 0.000000 10 H 4.266846 4.601393 4.884582 1.101110 0.000000 11 C 3.795973 3.057109 3.333980 1.441985 2.185902 12 H 4.884276 3.954819 4.266968 2.185902 2.472791 13 H 4.181643 2.579937 2.481420 3.425806 4.305105 14 H 2.481574 4.212965 4.182093 2.141748 2.504821 15 C 2.743543 4.329256 3.261116 2.848800 3.452354 16 H 2.115328 4.382860 3.286235 3.298981 3.945645 17 C 3.260156 3.962715 2.744010 3.174251 3.908941 18 H 3.284793 3.608256 2.115559 3.856701 4.734081 19 C 4.604033 4.927124 4.000067 3.433518 3.845736 20 C 3.999949 5.419208 4.604679 2.916049 3.025994 21 O 4.932385 5.716839 4.932683 3.314110 3.354752 22 O 5.644708 5.492058 4.658693 4.281663 4.628981 23 O 4.658824 6.333350 5.645375 3.451119 3.227616 11 12 13 14 15 11 C 0.000000 12 H 1.101108 0.000000 13 H 2.141764 2.504870 0.000000 14 H 3.425814 4.305082 4.957789 0.000000 15 C 3.173789 3.908282 3.844621 2.837517 0.000000 16 H 3.856264 4.733454 4.492567 2.544308 1.090182 17 C 2.848995 3.452497 2.837143 3.845118 1.357980 18 H 3.299509 3.946295 2.544562 4.492676 2.223427 19 C 2.916409 3.026254 3.132687 4.593775 2.306339 20 C 3.432479 3.844258 4.592633 3.133603 1.493069 21 O 3.313590 3.353779 4.243858 4.245163 2.353068 22 O 3.452139 3.228844 3.245533 5.708760 3.509376 23 O 4.280111 4.626836 5.707397 3.246231 2.505401 16 17 18 19 20 16 H 0.000000 17 C 2.223435 0.000000 18 H 2.765245 1.090182 0.000000 19 C 3.378030 1.493069 2.262548 0.000000 20 C 2.262538 2.306338 3.378041 2.275395 0.000000 21 O 3.375948 2.353069 3.375965 1.409651 1.409652 22 O 4.565179 2.505400 2.923084 1.218162 3.406199 23 O 2.923081 3.509379 4.565203 3.406201 1.218161 21 22 23 21 O 0.000000 22 O 2.241012 0.000000 23 O 2.241013 4.446824 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298627 0.8290958 0.6363910 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3443338750 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.701691823654E-01 A.U. after 12 cycles Convg = 0.6055D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.03D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.96D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 62 RMS=1.08D-06 Max=1.29D-05 LinEq1: Iter= 8 NonCon= 22 RMS=1.76D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.33D-08 Max=1.93D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=2.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002244012 -0.000009420 0.001149732 2 6 0.007951952 -0.001545945 0.006003403 3 6 0.007954570 0.001550387 0.006007942 4 6 0.002244967 0.000014325 0.001145438 5 1 0.000353181 0.000015086 -0.000568067 6 1 -0.000426379 0.000061418 0.000184022 7 1 0.000353746 -0.000013592 -0.000569334 8 1 -0.000427023 -0.000062053 0.000183272 9 6 -0.000029975 -0.000371205 -0.000266774 10 1 -0.000272598 0.000044732 -0.000193235 11 6 -0.000028827 0.000371129 -0.000266789 12 1 -0.000272547 -0.000044841 -0.000193495 13 1 0.001180642 0.000198628 0.000841251 14 1 0.001180660 -0.000197939 0.000840603 15 6 -0.007109343 0.000285918 -0.007273682 16 1 -0.000251993 -0.000033085 -0.000108890 17 6 -0.007107934 -0.000292101 -0.007274598 18 1 -0.000252146 0.000032507 -0.000109333 19 6 -0.003289076 -0.000139700 -0.002130818 20 6 -0.003292204 0.000136726 -0.002131960 21 8 -0.000668234 -0.000000373 0.002619640 22 8 -0.000015273 0.000318672 0.001057616 23 8 -0.000020177 -0.000319276 0.001054056 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954570 RMS 0.002610313 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32886 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500083 -0.760269 -0.516194 2 6 0 1.521278 -1.395817 0.401428 3 6 0 1.519821 1.396232 0.402688 4 6 0 2.499528 0.762509 -0.515235 5 1 0 3.519046 -1.117806 -0.190720 6 1 0 2.359569 -1.139889 -1.563629 7 1 0 3.518058 1.120378 -0.188761 8 1 0 2.359289 1.143334 -1.562267 9 6 0 0.930514 -0.722174 1.411394 10 1 0 0.340541 -1.236910 2.185661 11 6 0 0.929709 0.721077 1.412027 12 1 0 0.339081 1.234477 2.186679 13 1 0 1.387041 2.483646 0.286515 14 1 0 1.389676 -2.483281 0.284366 15 6 0 -0.316957 -0.678172 -1.167252 16 1 0 0.269667 -1.383252 -1.756299 17 6 0 -0.317354 0.678565 -1.167059 18 1 0 0.268950 1.384144 -1.755828 19 6 0 -1.422106 1.137213 -0.272807 20 6 0 -1.421304 -1.137721 -0.272964 21 8 0 -2.082019 -0.000521 0.234498 22 8 0 -1.865535 2.223390 0.054696 23 8 0 -1.863840 -2.224257 0.054554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484591 0.000000 3 C 2.540818 2.792051 0.000000 4 C 1.522778 2.540791 1.484593 0.000000 5 H 1.127852 2.102143 3.266408 2.163403 0.000000 6 H 1.122932 2.151669 3.317151 2.176657 1.797151 7 H 2.163404 3.265991 2.102108 1.127856 2.238186 8 H 2.176647 3.317476 2.151677 1.122929 2.887721 9 C 2.486080 1.350122 2.419177 2.894476 3.069819 10 H 3.491537 2.145433 3.391627 3.994214 3.970424 11 C 2.894563 2.419195 1.350123 2.486039 3.557380 12 H 3.994304 3.391631 2.145445 3.491508 4.614915 13 H 3.522242 3.883486 1.101633 2.200624 4.212322 14 H 2.200607 1.101635 3.883499 3.522256 2.573800 15 C 2.892461 2.520889 3.184591 3.230058 3.982689 16 H 2.626923 2.494489 3.734922 3.334189 3.616623 17 C 3.229833 3.184931 2.520786 2.892533 4.347200 18 H 3.333639 3.735005 2.494797 2.626971 4.390039 19 C 4.363856 3.941363 3.029574 3.946947 5.432019 20 C 3.947013 3.029886 3.940513 4.363771 4.941075 21 O 4.704935 3.867618 3.866841 4.704773 5.727221 22 O 5.318530 4.968842 3.502274 4.638186 6.341729 23 O 4.638194 3.502236 4.967726 5.318310 5.500895 6 7 8 9 10 6 H 0.000000 7 H 2.888108 0.000000 8 H 2.283223 1.797162 0.000000 9 C 3.326777 3.556808 3.790010 0.000000 10 H 4.259467 4.614250 4.877281 1.101141 0.000000 11 C 3.789752 3.069448 3.326924 1.443251 2.186171 12 H 4.876966 3.970092 4.259594 2.186170 2.471387 13 H 4.183163 2.574028 2.481875 3.427981 4.306327 14 H 2.482031 4.211914 4.183603 2.140682 2.503807 15 C 2.744829 4.347363 3.261320 2.864880 3.462156 16 H 2.112827 4.390602 3.284479 3.302730 3.945313 17 C 3.260362 3.982795 2.745290 3.188678 3.916964 18 H 3.283043 3.616901 2.113048 3.860769 4.733961 19 C 4.599182 4.940908 3.995208 3.439284 3.845446 20 C 3.995100 5.431704 4.599826 2.922464 3.026347 21 O 4.925355 5.726817 4.925646 3.313793 3.347311 22 O 5.637564 5.500817 4.650831 4.281923 4.624009 23 O 4.650973 6.341184 5.638226 3.450461 3.221144 11 12 13 14 15 11 C 0.000000 12 H 1.101139 0.000000 13 H 2.140696 2.503850 0.000000 14 H 3.427987 4.306305 4.966928 0.000000 15 C 3.188221 3.916307 3.874809 2.877188 0.000000 16 H 3.860330 4.733328 4.513814 2.574645 1.090065 17 C 2.865075 3.462297 2.876831 3.875288 1.356737 18 H 3.303265 3.945969 2.574917 4.513911 2.223253 19 C 2.922819 3.026600 3.164969 4.617850 2.305864 20 C 3.438254 3.843972 4.616722 3.165874 1.493493 21 O 3.313274 3.346335 4.267103 4.268401 2.353627 22 O 3.451476 3.222364 3.271196 5.727294 3.508605 23 O 4.280379 4.621867 5.725940 3.271891 2.505202 16 17 18 19 20 16 H 0.000000 17 C 2.223261 0.000000 18 H 2.767396 1.090065 0.000000 19 C 3.378696 1.493493 2.262740 0.000000 20 C 2.262731 2.305864 3.378705 2.274934 0.000000 21 O 3.377224 2.353628 3.377240 1.409711 1.409711 22 O 4.565814 2.505201 2.922046 1.218059 3.406137 23 O 2.922042 3.508609 4.565833 3.406138 1.218059 21 22 23 21 O 0.000000 22 O 2.241646 0.000000 23 O 2.241648 4.447648 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2267040 0.8248167 0.6343076 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8675538646 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.718045317323E-01 A.U. after 12 cycles Convg = 0.5156D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.33D-05 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.73D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.12D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.30D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002274303 -0.000005358 0.001116532 2 6 0.007117275 -0.001187513 0.005268791 3 6 0.007119079 0.001191454 0.005272192 4 6 0.002274734 0.000009737 0.001112824 5 1 0.000318842 0.000005844 -0.000492336 6 1 -0.000357931 0.000056874 0.000183393 7 1 0.000319250 -0.000004519 -0.000493373 8 1 -0.000358478 -0.000057441 0.000182749 9 6 0.000083599 -0.000270354 -0.000231454 10 1 -0.000205782 0.000030231 -0.000160428 11 6 0.000084745 0.000270467 -0.000231456 12 1 -0.000205662 -0.000030275 -0.000160582 13 1 0.001084432 0.000148326 0.000773588 14 1 0.001084411 -0.000147709 0.000773031 15 6 -0.006449319 0.000209637 -0.006412442 16 1 -0.000282594 -0.000019046 -0.000168840 17 6 -0.006448346 -0.000215401 -0.006413454 18 1 -0.000282757 0.000018512 -0.000169295 19 6 -0.003073223 -0.000100208 -0.001972068 20 6 -0.003075836 0.000097541 -0.001972958 21 8 -0.000656722 -0.000000302 0.002217875 22 8 -0.000179563 0.000241061 0.000990689 23 8 -0.000184456 -0.000241557 0.000987023 ------------------------------------------------------------------- Cartesian Forces: Max 0.007119079 RMS 0.002339026 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58767 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504603 -0.760217 -0.513964 2 6 0 1.534856 -1.397875 0.411365 3 6 0 1.533402 1.398298 0.412631 4 6 0 2.504048 0.762466 -0.513013 5 1 0 3.527337 -1.118057 -0.201284 6 1 0 2.351638 -1.138854 -1.560224 7 1 0 3.526360 1.120660 -0.199346 8 1 0 2.351346 1.142288 -1.558878 9 6 0 0.930803 -0.722683 1.410993 10 1 0 0.336095 -1.236386 2.182353 11 6 0 0.930001 0.721587 1.411625 12 1 0 0.334638 1.233953 2.183368 13 1 0 1.411620 2.487806 0.303943 14 1 0 1.414255 -2.487426 0.301780 15 6 0 -0.329346 -0.677656 -1.179406 16 1 0 0.263170 -1.383977 -1.760869 17 6 0 -0.329741 0.678039 -1.179215 18 1 0 0.262448 1.384856 -1.760408 19 6 0 -1.428030 1.137021 -0.276593 20 6 0 -1.427233 -1.137534 -0.276752 21 8 0 -2.083056 -0.000522 0.237571 22 8 0 -1.865950 2.223740 0.056147 23 8 0 -1.864262 -2.224608 0.055999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484335 0.000000 3 C 2.541849 2.796174 0.000000 4 C 1.522683 2.541827 1.484336 0.000000 5 H 1.127743 2.103240 3.268747 2.163483 0.000000 6 H 1.123131 2.149741 3.316445 2.175982 1.797058 7 H 2.163486 3.268345 2.103207 1.127746 2.238718 8 H 2.175973 3.316767 2.149750 1.123128 2.887071 9 C 2.486707 1.349081 2.420415 2.895266 3.081841 10 H 3.492748 2.144646 3.392200 3.995051 3.984941 11 C 2.895343 2.420432 1.349081 2.486670 3.568181 12 H 3.995130 3.392202 2.144657 3.492723 4.627293 13 H 3.523242 3.889119 1.101668 2.199457 4.211146 14 H 2.199443 1.101669 3.889131 3.523256 2.567754 15 C 2.912198 2.554313 3.211541 3.247485 4.003084 16 H 2.639672 2.517137 3.752152 3.344532 3.627369 17 C 3.247252 3.211867 2.554222 2.912270 4.365703 18 H 3.343982 3.752227 2.517459 2.639723 4.399425 19 C 4.372809 3.959505 3.051782 3.956947 5.444879 20 C 3.957016 3.052090 3.958668 4.372733 4.955183 21 O 4.710473 3.882279 3.881509 4.710314 5.737420 22 O 5.322664 4.980738 3.516252 4.642860 6.349915 23 O 4.642874 3.516216 4.979633 5.322454 5.509990 6 7 8 9 10 6 H 0.000000 7 H 2.887450 0.000000 8 H 2.281143 1.797069 0.000000 9 C 3.319653 3.567635 3.783674 0.000000 10 H 4.251918 4.626656 4.869922 1.101166 0.000000 11 C 3.783408 3.081488 3.319805 1.444270 2.186413 12 H 4.869598 3.984627 4.252049 2.186413 2.470340 13 H 4.184664 2.567978 2.482660 3.429866 4.307527 14 H 2.482819 4.210748 4.185094 2.139719 2.502815 15 C 2.746889 4.365882 3.262254 2.881002 3.472235 16 H 2.112354 4.399996 3.283792 3.308134 3.946657 17 C 3.261298 4.003196 2.747344 3.203151 3.925367 18 H 3.282362 3.627648 2.112568 3.866031 4.735155 19 C 4.594911 4.955019 3.990985 3.445365 3.845987 20 C 3.990886 5.444586 4.595552 2.929321 3.027589 21 O 4.918778 5.737028 4.919061 3.313878 3.340933 22 O 5.630962 5.509906 4.643643 4.282388 4.619765 23 O 4.643796 6.349395 5.631621 3.450243 3.215514 11 12 13 14 15 11 C 0.000000 12 H 1.101164 0.000000 13 H 2.139731 2.502854 0.000000 14 H 3.429872 4.307506 4.975233 0.000000 15 C 3.202699 3.924713 3.905309 2.917075 0.000000 16 H 3.865589 4.734519 4.535756 2.607129 1.089983 17 C 2.881198 3.472377 2.916736 3.905771 1.355696 18 H 3.308677 3.947322 2.607419 4.535840 2.223002 19 C 2.929672 3.027838 3.197695 4.642168 2.305479 20 C 3.444343 3.844520 4.641054 3.198588 1.493864 21 O 3.313360 3.339955 4.290564 4.291853 2.354110 22 O 3.451250 3.216727 3.297514 5.745882 3.507968 23 O 4.280851 4.617629 5.744538 3.298205 2.505045 16 17 18 19 20 16 H 0.000000 17 C 2.223010 0.000000 18 H 2.768832 1.089983 0.000000 19 C 3.379152 1.493864 2.262928 0.000000 20 C 2.262919 2.305480 3.379158 2.274556 0.000000 21 O 3.378238 2.354111 3.378251 1.409762 1.409762 22 O 4.566215 2.505044 2.921245 1.217968 3.406091 23 O 2.921239 3.507972 4.566230 3.406093 1.217968 21 22 23 21 O 0.000000 22 O 2.242184 0.000000 23 O 2.242186 4.448348 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236667 0.8203691 0.6321405 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3815681374 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.732732920145E-01 A.U. after 12 cycles Convg = 0.4478D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=5.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.68D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=2.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=2.15D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.37D-06 Max=6.52D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.58D-07 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.57D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002262910 -0.000004775 0.001082066 2 6 0.006379726 -0.000915814 0.004633965 3 6 0.006380968 0.000919351 0.004636574 4 6 0.002262957 0.000008673 0.001078885 5 1 0.000288088 0.000001029 -0.000420830 6 1 -0.000294434 0.000050913 0.000180373 7 1 0.000288379 0.000000137 -0.000421691 8 1 -0.000294911 -0.000051417 0.000179825 9 6 0.000220246 -0.000200814 -0.000194338 10 1 -0.000152046 0.000020819 -0.000133901 11 6 0.000221324 0.000201134 -0.000194284 12 1 -0.000151889 -0.000020819 -0.000133977 13 1 0.000981031 0.000106052 0.000700282 14 1 0.000980984 -0.000105509 0.000699810 15 6 -0.005869462 0.000155978 -0.005673853 16 1 -0.000300278 -0.000009042 -0.000209462 17 6 -0.005868914 -0.000161328 -0.005675048 18 1 -0.000300454 0.000008549 -0.000209928 19 6 -0.002839941 -0.000068211 -0.001784211 20 6 -0.002842116 0.000065824 -0.001784862 21 8 -0.000677705 -0.000000258 0.001829257 22 8 -0.000334786 0.000170896 0.000909521 23 8 -0.000339676 -0.000171369 0.000905824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380968 RMS 0.002100901 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84649 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.509570 -0.760164 -0.511559 2 6 0 1.548405 -1.399637 0.421077 3 6 0 1.546953 1.400067 0.422348 4 6 0 2.509016 0.762421 -0.510615 5 1 0 3.535730 -1.118403 -0.211248 6 1 0 2.344402 -1.137861 -1.556512 7 1 0 3.534761 1.121037 -0.209329 8 1 0 2.344097 1.141283 -1.555181 9 6 0 0.931435 -0.723096 1.410654 10 1 0 0.332473 -1.235985 2.179289 11 6 0 0.930634 0.722001 1.411286 12 1 0 0.331020 1.233551 2.180302 13 1 0 1.436207 2.491524 0.321362 14 1 0 1.438842 -2.491131 0.319187 15 6 0 -0.341890 -0.677220 -1.191399 16 1 0 0.255468 -1.384402 -1.766730 17 6 0 -0.342284 0.677591 -1.191211 18 1 0 0.254739 1.385267 -1.766280 19 6 0 -1.434094 1.136869 -0.280377 20 6 0 -1.433302 -1.137387 -0.280536 21 8 0 -2.084262 -0.000522 0.240363 22 8 0 -1.866657 2.224020 0.057617 23 8 0 -1.864977 -2.224888 0.057463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484107 0.000000 3 C 2.542717 2.799704 0.000000 4 C 1.522585 2.542698 1.484108 0.000000 5 H 1.127619 2.104373 3.270989 2.163622 0.000000 6 H 1.123326 2.147788 3.315552 2.175332 1.797046 7 H 2.163626 3.270599 2.104342 1.127623 2.239442 8 H 2.175323 3.315871 2.147797 1.123323 2.886577 9 C 2.487326 1.348192 2.421453 2.895996 3.093410 10 H 3.493826 2.143964 3.392723 3.995816 3.998668 11 C 2.896064 2.421467 1.348192 2.487293 3.578579 12 H 3.995886 3.392725 2.143974 3.493804 4.639113 13 H 3.524109 3.894055 1.101700 2.198387 4.209899 14 H 2.198374 1.101701 3.894066 3.524123 2.561773 15 C 2.932556 2.587504 3.238368 3.265531 4.023838 16 H 2.654450 2.541341 3.770048 3.356360 3.640110 17 C 3.265293 3.238681 2.587424 2.932630 4.384623 18 H 3.355810 3.770118 2.541678 2.654505 4.410373 19 C 4.382313 3.977587 3.074043 3.967535 5.458038 20 C 3.967608 3.074348 3.976762 4.382245 4.969551 21 O 4.716539 3.896980 3.896215 4.716381 5.747862 22 O 5.327352 4.992558 3.530533 4.648190 6.358448 23 O 4.648211 3.530500 4.991463 5.327151 5.519433 6 7 8 9 10 6 H 0.000000 7 H 2.886949 0.000000 8 H 2.279145 1.797056 0.000000 9 C 3.312488 3.578056 3.777262 0.000000 10 H 4.244254 4.638502 4.862541 1.101186 0.000000 11 C 3.776989 3.093073 3.312644 1.445097 2.186626 12 H 4.862209 3.998370 4.244389 2.186625 2.469537 13 H 4.186128 2.561992 2.483713 3.431492 4.308648 14 H 2.483873 4.209509 4.186548 2.138857 2.501884 15 C 2.749847 4.384816 3.264019 2.897263 3.482602 16 H 2.113911 4.410951 3.284237 3.315120 3.949559 17 C 3.263065 4.023955 2.750296 3.217761 3.934125 18 H 3.282814 3.640392 2.114121 3.872469 4.737564 19 C 4.591290 4.969389 3.987465 3.451779 3.847226 20 C 3.987375 5.457766 4.591928 2.936620 3.029591 21 O 4.912775 5.747482 4.913051 3.314532 3.335627 22 O 5.625003 5.519343 4.637228 4.283167 4.616199 23 O 4.637393 6.357953 5.625659 3.450568 3.210741 11 12 13 14 15 11 C 0.000000 12 H 1.101184 0.000000 13 H 2.138867 2.501918 0.000000 14 H 3.431497 4.308628 4.982657 0.000000 15 C 3.217313 3.933475 3.935862 2.956882 0.000000 16 H 3.872024 4.736924 4.558188 2.641264 1.089930 17 C 2.897462 3.482748 2.956562 3.936307 1.354811 18 H 3.315672 3.950234 2.641575 4.558260 2.222680 19 C 2.936968 3.029837 3.230450 4.666436 2.305166 20 C 3.450765 3.845765 4.665336 3.231332 1.494191 21 O 3.314016 3.334650 4.313996 4.315276 2.354511 22 O 3.451567 3.211947 3.324158 5.764320 3.507441 23 O 4.281639 4.614071 5.762986 3.324846 2.504941 16 17 18 19 20 16 H 0.000000 17 C 2.222689 0.000000 18 H 2.769670 1.089930 0.000000 19 C 3.379448 1.494190 2.263133 0.000000 20 C 2.263124 2.305167 3.379453 2.274255 0.000000 21 O 3.379035 2.354512 3.379047 1.409803 1.409803 22 O 4.566438 2.504940 2.920689 1.217886 3.406053 23 O 2.920682 3.507445 4.566450 3.406054 1.217886 21 22 23 21 O 0.000000 22 O 2.242618 0.000000 23 O 2.242620 4.448908 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207437 0.8157541 0.6298853 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8863605764 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.745951301540E-01 A.U. after 12 cycles Convg = 0.4406D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.47D-06 Max=6.95D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002223773 -0.000006156 0.001048989 2 6 0.005732535 -0.000712065 0.004089032 3 6 0.005733416 0.000715269 0.004091106 4 6 0.002223552 0.000009636 0.001046275 5 1 0.000261321 -0.000001336 -0.000356648 6 1 -0.000238418 0.000044939 0.000175603 7 1 0.000261525 0.000002358 -0.000357375 8 1 -0.000238844 -0.000045387 0.000175140 9 6 0.000367777 -0.000152144 -0.000149954 10 1 -0.000108257 0.000014987 -0.000111707 11 6 0.000368753 0.000152656 -0.000149827 12 1 -0.000108088 -0.000014957 -0.000111729 13 1 0.000879205 0.000072632 0.000627750 14 1 0.000879140 -0.000072159 0.000627354 15 6 -0.005362983 0.000117153 -0.005045899 16 1 -0.000310168 -0.000002368 -0.000237102 17 6 -0.005362810 -0.000122097 -0.005047300 18 1 -0.000310360 0.000001915 -0.000237578 19 6 -0.002611631 -0.000044135 -0.001596511 20 6 -0.002613428 0.000041991 -0.001596935 21 8 -0.000717132 -0.000000232 0.001476697 22 8 -0.000472003 0.000110259 0.000822138 23 8 -0.000476874 -0.000110757 0.000818481 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733416 RMS 0.001894620 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10531 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514952 -0.760114 -0.508977 2 6 0 1.561910 -1.401153 0.430568 3 6 0 1.560460 1.401591 0.431844 4 6 0 2.514397 0.762378 -0.508038 5 1 0 3.544212 -1.118808 -0.220551 6 1 0 2.337909 -1.136917 -1.552509 7 1 0 3.543251 1.121472 -0.218650 8 1 0 2.337592 1.140329 -1.551194 9 6 0 0.932494 -0.723434 1.410411 10 1 0 0.329664 -1.235662 2.176481 11 6 0 0.931695 0.722340 1.411044 12 1 0 0.328216 1.233229 2.177495 13 1 0 1.460538 2.494807 0.338583 14 1 0 1.463173 -2.494400 0.336397 15 6 0 -0.354595 -0.676847 -1.203253 16 1 0 0.246626 -1.384582 -1.773803 17 6 0 -0.354990 0.677206 -1.203069 18 1 0 0.245891 1.385434 -1.773367 19 6 0 -1.440264 1.136749 -0.284118 20 6 0 -1.439476 -1.137273 -0.284278 21 8 0 -2.085677 -0.000523 0.242842 22 8 0 -1.867672 2.224227 0.059080 23 8 0 -1.866001 -2.225096 0.058920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483902 0.000000 3 C 2.543455 2.802745 0.000000 4 C 1.522492 2.543439 1.483902 0.000000 5 H 1.127487 2.105515 3.273118 2.163800 0.000000 6 H 1.123515 2.145830 3.314529 2.174716 1.797112 7 H 2.163805 3.272740 2.105485 1.127490 2.240281 8 H 2.174708 3.314844 2.145840 1.123512 2.886216 9 C 2.487885 1.347427 2.422327 2.896636 3.104421 10 H 3.494756 2.143369 3.393188 3.996482 4.011575 11 C 2.896696 2.422339 1.347427 2.487855 3.588477 12 H 3.996544 3.393188 2.143378 3.494735 4.650305 13 H 3.524863 3.898364 1.101728 2.197429 4.208627 14 H 2.197418 1.101729 3.898374 3.524876 2.556006 15 C 2.953516 2.620493 3.265100 3.284175 4.044964 16 H 2.671152 2.567002 3.788641 3.369627 3.654765 17 C 3.283934 3.265402 2.620424 2.953591 4.403951 18 H 3.369080 3.788707 2.567354 2.671212 4.422826 19 C 4.392310 3.995594 3.096302 3.978647 5.471433 20 C 3.978724 3.096604 3.994781 4.392249 4.984130 21 O 4.723134 3.911764 3.911005 4.722977 5.758554 22 O 5.332576 5.004339 3.545105 4.654154 6.367304 23 O 4.654184 3.545078 5.003256 5.332385 5.529230 6 7 8 9 10 6 H 0.000000 7 H 2.886581 0.000000 8 H 2.277247 1.797120 0.000000 9 C 3.305307 3.587976 3.770811 0.000000 10 H 4.236528 4.649718 4.855169 1.101202 0.000000 11 C 3.770533 3.104099 3.305467 1.445774 2.186803 12 H 4.854831 4.011290 4.236666 2.186801 2.468892 13 H 4.187533 2.556218 2.484973 3.432888 4.309657 14 H 2.485133 4.208245 4.187943 2.138095 2.501035 15 C 2.753765 4.404157 3.266660 2.913762 3.493292 16 H 2.117492 4.423409 3.285860 3.323665 3.953962 17 C 3.265709 4.045087 2.754210 3.232597 3.943244 18 H 3.284444 3.655052 2.117700 3.880102 4.741145 19 C 4.588351 4.983968 3.984682 3.458567 3.849094 20 C 3.984601 5.471179 4.588986 2.944397 3.032305 21 O 4.907421 5.758183 4.907689 3.315897 3.331426 22 O 5.619734 5.529131 4.631637 4.284358 4.613296 23 O 4.631813 6.366833 5.620387 3.451534 3.206866 11 12 13 14 15 11 C 0.000000 12 H 1.101200 0.000000 13 H 2.138104 2.501066 0.000000 14 H 3.432893 4.309639 4.989209 0.000000 15 C 3.232153 3.942597 3.966278 2.996382 0.000000 16 H 3.879651 4.740501 4.580985 2.676682 1.089901 17 C 2.913963 3.493442 2.996082 3.966706 1.354053 18 H 3.324228 3.954649 2.677015 4.581047 2.222299 19 C 2.944741 3.032551 3.262933 4.690441 2.304911 20 C 3.457561 3.847641 4.689355 3.263803 1.494481 21 O 3.315383 3.330451 4.337220 4.338493 2.354835 22 O 3.452525 3.208064 3.350868 5.782463 3.507009 23 O 4.282841 4.611178 5.781139 3.351555 2.504896 16 17 18 19 20 16 H 0.000000 17 C 2.222308 0.000000 18 H 2.770017 1.089901 0.000000 19 C 3.379626 1.494480 2.263366 0.000000 20 C 2.263357 2.304912 3.379630 2.274022 0.000000 21 O 3.379662 2.354836 3.379671 1.409834 1.409834 22 O 4.566532 2.504895 2.920373 1.217813 3.406013 23 O 2.920364 3.507011 4.566540 3.406014 1.217813 21 22 23 21 O 0.000000 22 O 2.242945 0.000000 23 O 2.242947 4.449323 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179233 0.8109752 0.6275406 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3817394187 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.757893064219E-01 A.U. after 12 cycles Convg = 0.4164D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=4.85D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.39D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.16D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002166262 -0.000008165 0.001016874 2 6 0.005166926 -0.000558628 0.003623192 3 6 0.005167596 0.000561548 0.003624915 4 6 0.002165871 0.000011285 0.001014563 5 1 0.000238258 -0.000002494 -0.000300901 6 1 -0.000190573 0.000039587 0.000169579 7 1 0.000238400 0.000003390 -0.000301525 8 1 -0.000190960 -0.000039983 0.000169191 9 6 0.000516020 -0.000117375 -0.000095610 10 1 -0.000071824 0.000011430 -0.000092191 11 6 0.000516890 0.000118049 -0.000095409 12 1 -0.000071657 -0.000011382 -0.000092177 13 1 0.000784023 0.000047324 0.000559712 14 1 0.000783945 -0.000046913 0.000559376 15 6 -0.004922133 0.000088459 -0.004514499 16 1 -0.000315211 0.000001774 -0.000255530 17 6 -0.004922287 -0.000093018 -0.004516085 18 1 -0.000315424 -0.000002193 -0.000256012 19 6 -0.002401402 -0.000027008 -0.001425872 20 6 -0.002402880 0.000025080 -0.001426086 21 8 -0.000762552 -0.000000224 0.001171255 22 8 -0.000586229 0.000060123 0.000733397 23 8 -0.000591059 -0.000060665 0.000729842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167596 RMS 0.001717555 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.36412 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520710 -0.760069 -0.506220 2 6 0 1.575346 -1.402464 0.439840 3 6 0 1.573898 1.402910 0.441120 4 6 0 2.520153 0.762341 -0.505287 5 1 0 3.552767 -1.119250 -0.229165 6 1 0 2.332171 -1.136022 -1.548242 7 1 0 3.551812 1.121942 -0.227281 8 1 0 2.331842 1.139424 -1.546940 9 6 0 0.934051 -0.723711 1.410312 10 1 0 0.327681 -1.235387 2.173972 11 6 0 0.933255 0.722619 1.410946 12 1 0 0.326238 1.232955 2.174986 13 1 0 1.484419 2.497674 0.355465 14 1 0 1.487053 -2.497254 0.353267 15 6 0 -0.367461 -0.676526 -1.214983 16 1 0 0.236701 -1.384569 -1.782016 17 6 0 -0.367856 0.676874 -1.214804 18 1 0 0.235958 1.385407 -1.781595 19 6 0 -1.446520 1.136658 -0.287803 20 6 0 -1.445736 -1.137187 -0.287963 21 8 0 -2.087324 -0.000523 0.244998 22 8 0 -1.868996 2.224362 0.060510 23 8 0 -1.867335 -2.225232 0.060343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483716 0.000000 3 C 2.544088 2.805374 0.000000 4 C 1.522411 2.544073 1.483716 0.000000 5 H 1.127348 2.106650 3.275133 2.164006 0.000000 6 H 1.123698 2.143886 3.313415 2.174138 1.797249 7 H 2.164011 3.274766 2.106620 1.127351 2.241192 8 H 2.174130 3.313725 2.143896 1.123696 2.885965 9 C 2.488354 1.346767 2.423067 2.897170 3.114805 10 H 3.495530 2.142847 3.393587 3.997034 4.023647 11 C 2.897223 2.423077 1.346767 2.488327 3.597817 12 H 3.997088 3.393588 2.142855 3.495512 4.660826 13 H 3.525520 3.902110 1.101750 2.196593 4.207374 14 H 2.196583 1.101751 3.902119 3.525531 2.550548 15 C 2.975038 2.653285 3.291748 3.303380 4.066452 16 H 2.689675 2.594019 3.807948 3.384289 3.671245 17 C 3.303135 3.292039 2.653228 2.975115 4.423667 18 H 3.383746 3.808013 2.594389 2.689743 4.436730 19 C 4.402748 4.013512 3.118516 3.990226 5.485019 20 C 3.990306 3.118814 4.012709 4.402693 4.998881 21 O 4.730244 3.926646 3.925892 4.730088 5.769489 22 O 5.338308 5.016099 3.559939 4.660715 6.376454 23 O 4.660755 3.559918 5.015026 5.338126 5.539361 6 7 8 9 10 6 H 0.000000 7 H 2.886323 0.000000 8 H 2.275447 1.797257 0.000000 9 C 3.298148 3.597335 3.764364 0.000000 10 H 4.228797 4.660261 4.847842 1.101214 0.000000 11 C 3.764081 3.114496 3.298312 1.446330 2.186941 12 H 4.847499 4.023374 4.228940 2.186940 2.468342 13 H 4.188858 2.550754 2.486386 3.434084 4.310540 14 H 2.486546 4.206999 4.189258 2.137431 2.500284 15 C 2.758660 4.423883 3.270184 2.930586 3.504364 16 H 2.123068 4.437315 3.288681 3.333765 3.959845 17 C 3.269238 4.066581 2.759101 3.247743 3.952760 18 H 3.287274 3.671539 2.123277 3.888957 4.745891 19 C 4.586097 4.998720 3.982644 3.465788 3.851587 20 C 3.982572 5.484781 4.586728 2.952708 3.035750 21 O 4.902754 5.769127 4.903015 3.318081 3.328375 22 O 5.615164 5.539253 4.626882 4.286044 4.611071 23 O 4.627070 6.376006 5.615814 3.453223 3.203954 11 12 13 14 15 11 C 0.000000 12 H 1.101213 0.000000 13 H 2.137439 2.500311 0.000000 14 H 3.434087 4.310523 4.994929 0.000000 15 C 3.247302 3.952117 3.996412 3.035404 0.000000 16 H 3.888501 4.745242 4.604068 2.713094 1.089891 17 C 2.930792 3.504521 3.035124 3.996826 1.353400 18 H 3.334341 3.960546 2.713451 4.604121 2.221876 19 C 2.953050 3.035996 3.294929 4.714036 2.304706 20 C 3.464789 3.850141 4.712963 3.295787 1.494741 21 O 3.317569 3.327402 4.360108 4.361371 2.355091 22 O 3.454203 3.205145 3.377439 5.800209 3.506657 23 O 4.284537 4.608963 5.798896 3.378124 2.504910 16 17 18 19 20 16 H 0.000000 17 C 2.221884 0.000000 18 H 2.769977 1.089891 0.000000 19 C 3.379718 1.494740 2.263630 0.000000 20 C 2.263622 2.304707 3.379720 2.273845 0.000000 21 O 3.380157 2.355092 3.380165 1.409854 1.409854 22 O 4.566536 2.504909 2.920279 1.217747 3.405964 23 O 2.920269 3.506659 4.566541 3.405965 1.217747 21 22 23 21 O 0.000000 22 O 2.243171 0.000000 23 O 2.243173 4.449594 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151898 0.8060400 0.6251083 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8675964260 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.768736938126E-01 A.U. after 12 cycles Convg = 0.3612D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.24D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-06 Max=1.00D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002096413 -0.000009966 0.000984376 2 6 0.004673809 -0.000441418 0.003225998 3 6 0.004674375 0.000444092 0.003227502 4 6 0.002095928 0.000012786 0.000982410 5 1 0.000218376 -0.000003095 -0.000253500 6 1 -0.000150542 0.000034995 0.000162688 7 1 0.000218472 0.000003882 -0.000254045 8 1 -0.000150899 -0.000035345 0.000162366 9 6 0.000657654 -0.000091856 -0.000030853 10 1 -0.000040919 0.000009203 -0.000074242 11 6 0.000658430 0.000092653 -0.000030590 12 1 -0.000040760 -0.000009142 -0.000074204 13 1 0.000697859 0.000028764 0.000497943 14 1 0.000697769 -0.000028408 0.000497650 15 6 -0.004539294 0.000066898 -0.004066024 16 1 -0.000317092 0.000004151 -0.000267010 17 6 -0.004539724 -0.000071099 -0.004067760 18 1 -0.000317324 -0.000004539 -0.000267494 19 6 -0.002214868 -0.000015316 -0.001279419 20 6 -0.002216065 0.000013570 -0.001279441 21 8 -0.000804917 -0.000000217 0.000915393 22 8 -0.000675964 0.000020563 0.000645834 23 8 -0.000680716 -0.000021154 0.000642422 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674375 RMS 0.001566418 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.62294 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526796 -0.760031 -0.503302 2 6 0 1.588681 -1.403599 0.448894 3 6 0 1.587235 1.404052 0.450179 4 6 0 2.526237 0.762311 -0.502375 5 1 0 3.561373 -1.119714 -0.237092 6 1 0 2.327176 -1.135172 -1.543743 7 1 0 3.560423 1.122434 -0.235224 8 1 0 2.326835 1.138564 -1.542454 9 6 0 0.936160 -0.723939 1.410412 10 1 0 0.326552 -1.235141 2.171821 11 6 0 0.935366 0.722849 1.411047 12 1 0 0.325115 1.232711 2.172837 13 1 0 1.507704 2.500152 0.371903 14 1 0 1.510337 -2.499719 0.369694 15 6 0 -0.380475 -0.676250 -1.226601 16 1 0 0.225752 -1.384411 -1.791288 17 6 0 -0.380872 0.676586 -1.226427 18 1 0 0.224999 1.385234 -1.790883 19 6 0 -1.452852 1.136588 -0.291435 20 6 0 -1.452071 -1.137122 -0.291595 21 8 0 -2.089211 -0.000524 0.246838 22 8 0 -1.870619 2.224430 0.061882 23 8 0 -1.868968 -2.225302 0.061707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483549 0.000000 3 C 2.544632 2.807651 0.000000 4 C 1.522342 2.544619 1.483548 0.000000 5 H 1.127205 2.107767 3.277035 2.164232 0.000000 6 H 1.123876 2.141969 3.312234 2.173595 1.797448 7 H 2.164237 3.276679 2.107738 1.127208 2.242149 8 H 2.173588 3.312541 2.141980 1.123874 2.885806 9 C 2.488720 1.346194 2.423694 2.897592 3.124524 10 H 3.496153 2.142388 3.393922 3.997468 4.034879 11 C 2.897639 2.423703 1.346194 2.488697 3.606565 12 H 3.997516 3.393922 2.142395 3.496137 4.670656 13 H 3.526092 3.905349 1.101766 2.195875 4.206170 14 H 2.195866 1.101767 3.905357 3.526102 2.545457 15 C 2.997066 2.685870 3.318302 3.323092 4.088271 16 H 2.709901 2.622281 3.827967 3.400286 3.689439 17 C 3.322846 3.318585 2.685825 2.997146 4.443734 18 H 3.399749 3.828031 2.622670 2.709979 4.452014 19 C 4.413575 4.031322 3.140645 4.002216 5.498755 20 C 4.002299 3.140941 4.030530 4.413526 5.013771 21 O 4.737835 3.941616 3.940867 4.737679 5.780647 22 O 5.344501 5.027835 3.574989 4.667818 6.385861 23 O 4.667868 3.574975 5.026774 5.344329 5.549793 6 7 8 9 10 6 H 0.000000 7 H 2.886158 0.000000 8 H 2.273737 1.797456 0.000000 9 C 3.291059 3.606102 3.757966 0.000000 10 H 4.221126 4.670112 4.840604 1.101223 0.000000 11 C 3.757680 3.124228 3.291226 1.446788 2.187042 12 H 4.840257 4.034618 4.221271 2.187041 2.467852 13 H 4.190086 2.545657 2.487903 3.435102 4.311292 14 H 2.488063 4.205802 4.190475 2.136859 2.499633 15 C 2.764518 4.443959 3.274575 2.947820 3.515896 16 H 2.130582 4.452598 3.292700 3.345412 3.967200 17 C 3.273634 4.088406 2.764954 3.263275 3.962731 18 H 3.291303 3.689741 2.130793 3.899058 4.751811 19 C 4.584515 5.013610 3.981342 3.473503 3.854738 20 C 3.981279 5.498533 4.585142 2.961620 3.039988 21 O 4.898783 5.780292 4.899035 3.321159 3.326522 22 O 5.611278 5.549674 4.622944 4.288289 4.609559 23 O 4.623145 6.385436 5.611924 3.455696 3.202079 11 12 13 14 15 11 C 0.000000 12 H 1.101222 0.000000 13 H 2.136866 2.499657 0.000000 14 H 3.435105 4.311277 4.999872 0.000000 15 C 3.262837 3.962092 4.026160 3.073820 0.000000 16 H 3.898595 4.751156 4.627378 2.750257 1.089896 17 C 2.948032 3.516062 3.073560 4.026560 1.352836 18 H 3.346002 3.967917 2.750640 4.627424 2.221426 19 C 2.961960 3.040237 3.326291 4.737120 2.304541 20 C 3.472512 3.853301 4.736060 3.327136 1.494977 21 O 3.320650 3.325554 4.382558 4.383813 2.355293 22 O 3.456666 3.203262 3.403704 5.817490 3.506374 23 O 4.286794 4.607464 5.816189 3.404388 2.504977 16 17 18 19 20 16 H 0.000000 17 C 2.221434 0.000000 18 H 2.769645 1.089896 0.000000 19 C 3.379749 1.494976 2.263925 0.000000 20 C 2.263917 2.304542 3.379750 2.273710 0.000000 21 O 3.380555 2.355294 3.380562 1.409863 1.409863 22 O 4.566480 2.504977 2.920377 1.217687 3.405901 23 O 2.920366 3.506376 4.566482 3.405902 1.217687 21 22 23 21 O 0.000000 22 O 2.243304 0.000000 23 O 2.243306 4.449733 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125250 0.8009598 0.6225935 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3440288935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.778642238135E-01 A.U. after 12 cycles Convg = 0.3031D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=4.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.15D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.81D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=2.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.22D-05 LinEq1: Iter= 7 NonCon= 55 RMS=1.02D-06 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.32D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002018148 -0.000011193 0.000950485 2 6 0.004244193 -0.000350257 0.002887647 3 6 0.004244737 0.000352713 0.002889020 4 6 0.002017623 0.000013764 0.000948810 5 1 0.000201108 -0.000003427 -0.000213725 6 1 -0.000117494 0.000031081 0.000155242 7 1 0.000201172 0.000004121 -0.000214207 8 1 -0.000117826 -0.000031388 0.000154976 9 6 0.000788176 -0.000072541 0.000043041 10 1 -0.000014331 0.000007699 -0.000057256 11 6 0.000788878 0.000073420 0.000043360 12 1 -0.000014183 -0.000007633 -0.000057202 13 1 0.000621352 0.000015516 0.000442959 14 1 0.000621249 -0.000015206 0.000442698 15 6 -0.004207156 0.000050465 -0.003687963 16 1 -0.000316795 0.000005398 -0.000273059 17 6 -0.004207803 -0.000054340 -0.003689802 18 1 -0.000317045 -0.000005761 -0.000273537 19 6 -0.002052544 -0.000007577 -0.001157922 20 6 -0.002053502 0.000005991 -0.001157788 21 8 -0.000838726 -0.000000214 0.000706239 22 8 -0.000742300 -0.000009088 0.000560606 23 8 -0.000746929 0.000008457 0.000557378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244737 RMS 0.001437668 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.88175 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533159 -0.759998 -0.500241 2 6 0 1.601885 -1.404577 0.457732 3 6 0 1.600440 1.405038 0.459021 4 6 0 2.532599 0.762286 -0.499319 5 1 0 3.570002 -1.120193 -0.244351 6 1 0 2.322893 -1.134365 -1.539050 7 1 0 3.569056 1.122939 -0.242500 8 1 0 2.322540 1.137747 -1.537772 9 6 0 0.938856 -0.724126 1.410768 10 1 0 0.326306 -1.234914 2.170099 11 6 0 0.938065 0.723039 1.411404 12 1 0 0.324874 1.232487 2.171117 13 1 0 1.530292 2.502272 0.387827 14 1 0 1.532922 -2.501826 0.385607 15 6 0 -0.393626 -0.676012 -1.238116 16 1 0 0.213846 -1.384149 -1.801525 17 6 0 -0.394025 0.676336 -1.237948 18 1 0 0.213082 1.384958 -1.801138 19 6 0 -1.459254 1.136535 -0.295026 20 6 0 -1.458476 -1.137074 -0.295186 21 8 0 -2.091330 -0.000524 0.248382 22 8 0 -1.872517 2.224441 0.063168 23 8 0 -1.870877 -2.225314 0.062986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483397 0.000000 3 C 2.545100 2.809616 0.000000 4 C 1.522285 2.545088 1.483397 0.000000 5 H 1.127059 2.108857 3.278826 2.164473 0.000000 6 H 1.124049 2.140095 3.311011 2.173086 1.797700 7 H 2.164478 3.278479 2.108829 1.127062 2.243133 8 H 2.173079 3.311313 2.140107 1.124047 2.885722 9 C 2.488985 1.345696 2.424223 2.897908 3.133563 10 H 3.496636 2.141982 3.394194 3.997791 4.045281 11 C 2.897950 2.424231 1.345696 2.488964 3.614709 12 H 3.997834 3.394194 2.141989 3.496622 4.679791 13 H 3.526587 3.908130 1.101776 2.195267 4.205035 14 H 2.195259 1.101777 3.908137 3.526596 2.540758 15 C 3.019534 2.718230 3.344749 3.343250 4.110379 16 H 2.731688 2.651662 3.848672 3.417534 3.709211 17 C 3.343004 3.345025 2.718199 3.019617 4.464108 18 H 3.417006 3.848737 2.652072 2.731778 4.468588 19 C 4.424739 4.049008 3.162659 4.014560 5.512604 20 C 4.014647 3.162950 4.048226 4.424695 5.028763 21 O 4.745855 3.956644 3.955900 4.745699 5.791988 22 O 5.351102 5.039536 3.590202 4.675397 6.395479 23 O 4.675458 3.590196 5.038486 5.350939 5.560477 6 7 8 9 10 6 H 0.000000 7 H 2.886067 0.000000 8 H 2.272112 1.797707 0.000000 9 C 3.284095 3.614263 3.751672 0.000000 10 H 4.213581 4.679266 4.833506 1.101229 0.000000 11 C 3.751383 3.133278 3.284265 1.447166 2.187109 12 H 4.833157 4.045030 4.213728 2.187108 2.467401 13 H 4.191205 2.540951 2.489481 3.435964 4.311918 14 H 2.489640 4.204673 4.191584 2.136372 2.499080 15 C 2.771304 4.464339 3.279798 2.965538 3.527975 16 H 2.139945 4.469170 3.297896 3.358586 3.976018 17 C 3.278863 4.110521 2.771736 3.279263 3.973228 18 H 3.296510 3.709523 2.140160 3.910413 4.758916 19 C 4.583581 5.028603 3.980752 3.481771 3.858606 20 C 3.980699 5.512396 4.584203 2.971196 3.045103 21 O 4.895495 5.791641 4.895738 3.325172 3.325911 22 O 5.608043 5.560346 4.619785 4.291141 4.608809 23 O 4.619999 6.395075 5.608685 3.459000 3.201317 11 12 13 14 15 11 C 0.000000 12 H 1.101228 0.000000 13 H 2.136378 2.499102 0.000000 14 H 3.435967 4.311904 5.004099 0.000000 15 C 3.278826 3.972592 4.055445 3.111537 0.000000 16 H 3.909942 4.758255 4.650866 2.787958 1.089912 17 C 2.965757 3.528151 3.111299 4.055831 1.352348 18 H 3.359191 3.976752 2.788368 4.650905 2.220965 19 C 2.971535 3.045354 3.356920 4.759627 2.304411 20 C 3.480787 3.857176 4.758579 3.357751 1.495193 21 O 3.324665 3.324947 4.404495 4.405740 2.355453 22 O 3.459959 3.202491 3.429533 5.834259 3.506150 23 O 4.289659 4.606727 5.832970 3.430217 2.505090 16 17 18 19 20 16 H 0.000000 17 C 2.220973 0.000000 18 H 2.769107 1.089912 0.000000 19 C 3.379741 1.495192 2.264243 0.000000 20 C 2.264236 2.304412 3.379741 2.273609 0.000000 21 O 3.380883 2.355454 3.380889 1.409863 1.409863 22 O 4.566389 2.505089 2.920632 1.217633 3.405823 23 O 2.920621 3.506151 4.566389 3.405824 1.217632 21 22 23 21 O 0.000000 22 O 2.243358 0.000000 23 O 2.243360 4.449756 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099093 0.7957497 0.6200043 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8113747733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.787746618888E-01 A.U. after 12 cycles Convg = 0.3487D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.05D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.67D-04 Max=8.76D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.91D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.29D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=9.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=1.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001934167 -0.000011788 0.000914877 2 6 0.003869398 -0.000278220 0.002599065 3 6 0.003869966 0.000280480 0.002600371 4 6 0.001933641 0.000014149 0.000913448 5 1 0.000185942 -0.000003606 -0.000180589 6 1 -0.000090444 0.000027705 0.000147492 7 1 0.000185982 0.000004222 -0.000181020 8 1 -0.000090751 -0.000027974 0.000147274 9 6 0.000905360 -0.000057459 0.000123712 10 1 0.000008743 0.000006580 -0.000040975 11 6 0.000906006 0.000058383 0.000124071 12 1 0.000008885 -0.000006508 -0.000040910 13 1 0.000554133 0.000006312 0.000394543 14 1 0.000554018 -0.000006041 0.000394302 15 6 -0.003918712 0.000037792 -0.003368994 16 1 -0.000314906 0.000005991 -0.000274822 17 6 -0.003919520 -0.000041369 -0.003370878 18 1 -0.000315171 -0.000006332 -0.000275287 19 6 -0.001912160 -0.000002595 -0.001058858 20 6 -0.001912916 0.000001139 -0.001058598 21 8 -0.000861362 -0.000000210 0.000538259 22 8 -0.000787917 -0.000030040 0.000478265 23 8 -0.000792384 0.000029390 0.000475254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919520 RMS 0.001327826 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.14057 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539745 -0.759972 -0.497062 2 6 0 1.614927 -1.405416 0.466358 3 6 0 1.613484 1.405885 0.467651 4 6 0 2.539182 0.762267 -0.496144 5 1 0 3.578621 -1.120679 -0.250977 6 1 0 2.319281 -1.133597 -1.534203 7 1 0 3.577679 1.123450 -0.249141 8 1 0 2.318915 1.136971 -1.532935 9 6 0 0.942162 -0.724280 1.411436 10 1 0 0.326967 -1.234703 2.168877 11 6 0 0.941372 0.723196 1.412073 12 1 0 0.325541 1.232278 2.169898 13 1 0 1.552112 2.504065 0.403188 14 1 0 1.554739 -2.503607 0.400957 15 6 0 -0.406899 -0.675806 -1.249538 16 1 0 0.201057 -1.383819 -1.812625 17 6 0 -0.407301 0.676118 -1.249377 18 1 0 0.200282 1.384615 -1.812257 19 6 0 -1.465723 1.136493 -0.298592 20 6 0 -1.464947 -1.137037 -0.298751 21 8 0 -2.093663 -0.000525 0.249656 22 8 0 -1.874663 2.224405 0.064346 23 8 0 -1.873035 -2.225280 0.064156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483261 0.000000 3 C 2.545499 2.811302 0.000000 4 C 1.522239 2.545488 1.483261 0.000000 5 H 1.126913 2.109915 3.280505 2.164723 0.000000 6 H 1.124216 2.138280 3.309764 2.172608 1.797992 7 H 2.164729 3.280168 2.109887 1.126916 2.244130 8 H 2.172601 3.310061 2.138292 1.124214 2.885700 9 C 2.489158 1.345263 2.424666 2.898131 3.141921 10 H 3.496996 2.141625 3.394407 3.998015 4.054868 11 C 2.898168 2.424674 1.345263 2.489140 3.622250 12 H 3.998053 3.394407 2.141630 3.496984 4.688238 13 H 3.527010 3.910496 1.101781 2.194758 4.203979 14 H 2.194752 1.101781 3.910502 3.527018 2.536455 15 C 3.042370 2.750347 3.371072 3.363786 4.132724 16 H 2.754878 2.682025 3.870021 3.435934 3.730406 17 C 3.363541 3.371341 2.750331 3.042457 4.484736 18 H 3.435415 3.870088 2.682457 2.754982 4.486343 19 C 4.436185 4.066553 3.184528 4.027199 5.526527 20 C 4.027290 3.184814 4.065780 4.436144 5.043821 21 O 4.754242 3.971690 3.970951 4.754085 5.803464 22 O 5.358048 5.051183 3.605524 4.683378 6.405258 23 O 4.683451 3.605526 5.050146 5.357894 5.571356 6 7 8 9 10 6 H 0.000000 7 H 2.886038 0.000000 8 H 2.270569 1.797999 0.000000 9 C 3.277314 3.621820 3.745535 0.000000 10 H 4.206226 4.687732 4.826604 1.101232 0.000000 11 C 3.745244 3.141648 3.277485 1.447476 2.187147 12 H 4.826254 4.054627 4.206376 2.187145 2.466981 13 H 4.192209 2.536642 2.491085 3.436687 4.312426 14 H 2.491243 4.203624 4.192578 2.135960 2.498617 15 C 2.778968 4.484973 3.285809 2.983806 3.540690 16 H 2.151047 4.486921 3.304230 3.373248 3.986283 17 C 3.284881 4.132874 2.779396 3.295769 3.984325 18 H 3.302856 3.730731 2.151268 3.923012 4.767211 19 C 4.583262 5.043661 3.980839 3.490642 3.863251 20 C 3.980796 5.526332 4.583878 2.981490 3.051177 21 O 4.892860 5.803124 4.893094 3.330133 3.326568 22 O 5.605417 5.571213 4.617349 4.294636 4.608866 23 O 4.617578 6.404875 5.606056 3.463162 3.201734 11 12 13 14 15 11 C 0.000000 12 H 1.101231 0.000000 13 H 2.135965 2.498636 0.000000 14 H 3.436689 4.312414 5.007673 0.000000 15 C 3.295333 3.983691 4.084214 3.148494 0.000000 16 H 3.922532 4.766545 4.674486 2.826009 1.089936 17 C 2.984033 3.540877 3.148279 4.084587 1.351924 18 H 3.373870 3.987036 2.826448 4.674520 2.220508 19 C 2.981828 3.051433 3.386750 4.781515 2.304308 20 C 3.489665 3.861829 4.780480 3.387567 1.495392 21 O 3.329629 3.325610 4.425858 4.427093 2.355580 22 O 3.464109 3.202899 3.454824 5.850488 3.505973 23 O 4.293166 4.606798 5.849211 3.455508 2.505237 16 17 18 19 20 16 H 0.000000 17 C 2.220516 0.000000 18 H 2.768434 1.089935 0.000000 19 C 3.379708 1.495391 2.264579 0.000000 20 C 2.264572 2.304309 3.379707 2.273531 0.000000 21 O 3.381160 2.355581 3.381166 1.409856 1.409856 22 O 4.566280 2.505237 2.921007 1.217583 3.405730 23 O 2.920996 3.505974 4.566279 3.405731 1.217583 21 22 23 21 O 0.000000 22 O 2.243348 0.000000 23 O 2.243350 4.449685 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073230 0.7904270 0.6173502 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2701972144 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.796166223464E-01 A.U. after 12 cycles Convg = 0.3612D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.96D-03 Max=4.83D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.53D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.92D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-05 Max=2.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=7.02D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.68D-07 Max=8.26D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.26D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.53D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001846499 -0.000011844 0.000877770 2 6 0.003541301 -0.000220698 0.002352050 3 6 0.003541920 0.000222781 0.002353311 4 6 0.001845999 0.000014030 0.000876557 5 1 0.000172453 -0.000003677 -0.000153041 6 1 -0.000068408 0.000024748 0.000139634 7 1 0.000172479 0.000004221 -0.000153433 8 1 -0.000068698 -0.000024980 0.000139460 9 6 0.001008521 -0.000045349 0.000208307 10 1 0.000028877 0.000005664 -0.000025354 11 6 0.001009143 0.000046295 0.000208716 12 1 0.000029005 -0.000005593 -0.000025282 13 1 0.000495329 0.000000125 0.000352096 14 1 0.000495203 0.000000109 0.000351869 15 6 -0.003667328 0.000027929 -0.003098960 16 1 -0.000311768 0.000006243 -0.000273224 17 6 -0.003668238 -0.000031234 -0.003100840 18 1 -0.000312039 -0.000006567 -0.000273668 19 6 -0.001790358 0.000000503 -0.000978487 20 6 -0.001790942 -0.000001834 -0.000978141 21 8 -0.000872196 -0.000000205 0.000405034 22 8 -0.000816243 -0.000043795 0.000399198 23 8 -0.000820510 0.000043128 0.000396430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003668238 RMS 0.001233686 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.39938 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546496 -0.759949 -0.493787 2 6 0 1.627781 -1.406130 0.474775 3 6 0 1.626340 1.406606 0.476074 4 6 0 2.545932 0.762253 -0.492874 5 1 0 3.587200 -1.121164 -0.257007 6 1 0 2.316290 -1.132869 -1.529240 7 1 0 3.586262 1.123960 -0.255187 8 1 0 2.315912 1.136236 -1.527982 9 6 0 0.946084 -0.724406 1.412465 10 1 0 0.328551 -1.234505 2.168220 11 6 0 0.945297 0.723325 1.413104 12 1 0 0.327130 1.232083 2.169243 13 1 0 1.573121 2.505565 0.417955 14 1 0 1.575744 -2.505096 0.415712 15 6 0 -0.420280 -0.675628 -1.260876 16 1 0 0.187466 -1.383452 -1.824481 17 6 0 -0.420685 0.675928 -1.260722 18 1 0 0.186679 1.384234 -1.824133 19 6 0 -1.472251 1.136460 -0.302149 20 6 0 -1.471478 -1.137010 -0.302306 21 8 0 -2.096184 -0.000525 0.250689 22 8 0 -1.877028 2.224332 0.065392 23 8 0 -1.875411 -2.225209 0.065195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483139 0.000000 3 C 2.545835 2.812736 0.000000 4 C 1.522202 2.545826 1.483138 0.000000 5 H 1.126768 2.110933 3.282073 2.164979 0.000000 6 H 1.124378 2.136538 3.308511 2.172160 1.798312 7 H 2.164985 3.281745 2.110905 1.126771 2.245126 8 H 2.172152 3.308804 2.136550 1.124376 2.885725 9 C 2.489253 1.344887 2.425033 2.898273 3.149611 10 H 3.497251 2.141310 3.394566 3.998154 4.063664 11 C 2.898305 2.425040 1.344886 2.489237 3.629196 12 H 3.998188 3.394566 2.141315 3.497240 4.696011 13 H 3.527367 3.912489 1.101781 2.194335 4.203006 14 H 2.194330 1.101781 3.912494 3.527373 2.532543 15 C 3.065501 2.782206 3.397256 3.384633 4.155256 16 H 2.779303 2.713227 3.891958 3.455371 3.752860 17 C 3.384390 3.397518 2.782204 3.065593 4.505567 18 H 3.454863 3.892028 2.713683 2.779422 4.505158 19 C 4.447856 4.083941 3.206225 4.040075 5.540483 20 C 4.040167 3.206507 4.083177 4.447819 5.058906 21 O 4.762924 3.986709 3.985976 4.762768 5.815019 22 O 5.365276 5.062759 3.620901 4.691686 6.415145 23 O 4.691770 3.620911 5.061735 5.365132 5.582370 6 7 8 9 10 6 H 0.000000 7 H 2.886056 0.000000 8 H 2.269106 1.798318 0.000000 9 C 3.270770 3.628782 3.739605 0.000000 10 H 4.199124 4.695523 4.819950 1.101232 0.000000 11 C 3.739314 3.149349 3.270943 1.447731 2.187160 12 H 4.819599 4.063433 4.199275 2.187159 2.466588 13 H 4.193098 2.532723 2.492683 3.437286 4.312830 14 H 2.492840 4.202658 4.193458 2.135614 2.498234 15 C 2.787455 4.505808 3.292559 3.002679 3.554122 16 H 2.163759 4.505731 3.311649 3.389345 3.997968 17 C 3.291639 4.155413 2.787880 3.312841 3.996091 18 H 3.310290 3.753198 2.163987 3.936829 4.776693 19 C 4.583520 5.058746 3.981563 3.500153 3.868732 20 C 3.981529 5.540301 4.584130 2.992539 3.058285 21 O 4.890836 5.814685 4.891061 3.336033 3.328508 22 O 5.603354 5.582215 4.615576 4.298793 4.609774 23 O 4.615819 6.414784 5.603990 3.468196 3.203382 11 12 13 14 15 11 C 0.000000 12 H 1.101232 0.000000 13 H 2.135618 2.498252 0.000000 14 H 3.437288 4.312819 5.010662 0.000000 15 C 3.312406 3.995460 4.112433 3.184652 0.000000 16 H 3.936340 4.776020 4.698192 2.864239 1.089964 17 C 3.002914 3.554321 3.184460 4.112794 1.351557 18 H 3.389986 3.998741 2.864710 4.698222 2.220065 19 C 2.992877 3.058546 3.415741 4.802763 2.304227 20 C 3.499182 3.867318 4.801740 3.416544 1.495575 21 O 3.335532 3.327556 4.446601 4.447826 2.355683 22 O 3.469131 3.204538 3.479500 5.866161 3.505834 23 O 4.297337 4.607719 5.864898 3.480183 2.505408 16 17 18 19 20 16 H 0.000000 17 C 2.220072 0.000000 18 H 2.767686 1.089963 0.000000 19 C 3.379662 1.495574 2.264922 0.000000 20 C 2.264916 2.304228 3.379661 2.273470 0.000000 21 O 3.381401 2.355684 3.381406 1.409843 1.409843 22 O 4.566165 2.505408 2.921465 1.217537 3.405627 23 O 2.921453 3.505835 4.566163 3.405627 1.217537 21 22 23 21 O 0.000000 22 O 2.243291 0.000000 23 O 2.243293 4.449541 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047479 0.7850104 0.6146417 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7212436425 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803997354715E-01 A.U. after 12 cycles Convg = 0.3840D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.40D-04 Max=8.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.38D-06 Max=6.87D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.24D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.81D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001756796 -0.000011509 0.000839656 2 6 0.003252580 -0.000174547 0.002139368 3 6 0.003253259 0.000176465 0.002140607 4 6 0.001756334 0.000013538 0.000838625 5 1 0.000160311 -0.000003652 -0.000130104 6 1 -0.000050501 0.000022116 0.000131817 7 1 0.000160327 0.000004136 -0.000130459 8 1 -0.000050770 -0.000022315 0.000131678 9 6 0.001097931 -0.000035428 0.000294008 10 1 0.000046472 0.000004875 -0.000010450 11 6 0.001098539 0.000036374 0.000294457 12 1 0.000046595 -0.000004804 -0.000010370 13 1 0.000443889 -0.000003837 0.000314877 14 1 0.000443752 0.000004040 0.000314657 15 6 -0.003446862 0.000020202 -0.002868892 16 1 -0.000307568 0.000006344 -0.000269020 17 6 -0.003447827 -0.000023259 -0.002870720 18 1 -0.000307840 -0.000006651 -0.000269436 19 6 -0.001683716 0.000002320 -0.000913043 20 6 -0.001684166 -0.000003543 -0.000912640 21 8 -0.000871851 -0.000000201 0.000300309 22 8 -0.000830825 -0.000051901 0.000323793 23 8 -0.000834858 0.000051239 0.000321282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447827 RMS 0.001152429 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.65820 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553360 -0.759930 -0.490443 2 6 0 1.640423 -1.406730 0.482991 3 6 0 1.638986 1.407213 0.484294 4 6 0 2.552794 0.762241 -0.489533 5 1 0 3.595707 -1.121644 -0.262484 6 1 0 2.313872 -1.132183 -1.524198 7 1 0 3.594771 1.124463 -0.260678 8 1 0 2.313480 1.135542 -1.522948 9 6 0 0.950620 -0.724508 1.413895 10 1 0 0.331065 -1.234320 2.168183 11 6 0 0.949835 0.723430 1.414536 12 1 0 0.329650 1.231901 2.169210 13 1 0 1.593292 2.506805 0.432110 14 1 0 1.595910 -2.506325 0.429855 15 6 0 -0.433755 -0.675474 -1.272137 16 1 0 0.173158 -1.383071 -1.836982 17 6 0 -0.434164 0.675762 -1.271991 18 1 0 0.172358 1.383838 -1.836654 19 6 0 -1.478834 1.136433 -0.305712 20 6 0 -1.478063 -1.136988 -0.305867 21 8 0 -2.098862 -0.000526 0.251512 22 8 0 -1.879583 2.224234 0.066288 23 8 0 -1.877978 -2.225112 0.066083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483029 0.000000 3 C 2.546115 2.813944 0.000000 4 C 1.522172 2.546107 1.483029 0.000000 5 H 1.126627 2.111905 3.283528 2.165235 0.000000 6 H 1.124533 2.134880 3.307271 2.171740 1.798647 7 H 2.165241 3.283208 2.111878 1.126630 2.246108 8 H 2.171733 3.307558 2.134893 1.124531 2.885786 9 C 2.489284 1.344559 2.425333 2.898349 3.156651 10 H 3.497418 2.141032 3.394677 3.998224 4.071698 11 C 2.898378 2.425339 1.344558 2.489270 3.635565 12 H 3.998253 3.394677 2.141036 3.497409 4.703130 13 H 3.527661 3.914149 1.101777 2.193986 4.202115 14 H 2.193981 1.101777 3.914154 3.527666 2.529004 15 C 3.088857 2.813792 3.423287 3.405726 4.177922 16 H 2.804787 2.745123 3.914417 3.475723 3.776404 17 C 3.405485 3.423542 2.813806 3.088954 4.526547 18 H 3.475226 3.914491 2.745604 2.804923 4.524905 19 C 4.459698 4.101158 3.227728 4.053127 5.554435 20 C 4.053222 3.228004 4.100403 4.459665 5.073978 21 O 4.771829 4.001655 4.000927 4.771673 5.826595 22 O 5.372724 5.074247 3.636286 4.700248 6.425090 23 O 4.700344 3.636304 5.073235 5.372591 5.593462 6 7 8 9 10 6 H 0.000000 7 H 2.886111 0.000000 8 H 2.267725 1.798653 0.000000 9 C 3.264513 3.635165 3.733929 0.000000 10 H 4.192330 4.702659 4.813592 1.101230 0.000000 11 C 3.733638 3.156399 3.264686 1.447938 2.187155 12 H 4.813241 4.071476 4.192482 2.187153 2.466221 13 H 4.193877 2.529179 2.494250 3.437777 4.313141 14 H 2.494405 4.201774 4.194227 2.135323 2.497922 15 C 2.796707 4.526792 3.299998 3.022196 3.568341 16 H 2.177943 4.525472 3.320092 3.406810 4.011036 17 C 3.299087 4.178086 2.797128 3.330520 4.008588 18 H 3.318746 3.776756 2.178180 3.951821 4.787343 19 C 4.584315 5.073819 3.982878 3.510327 3.875095 20 C 3.982853 5.554264 4.584918 3.004367 3.066486 21 O 4.889377 5.826268 4.889593 3.342846 3.331728 22 O 5.601807 5.593296 4.614402 4.303623 4.611563 23 O 4.614661 6.424750 5.602440 3.474101 3.206300 11 12 13 14 15 11 C 0.000000 12 H 1.101229 0.000000 13 H 2.135327 2.497937 0.000000 14 H 3.437779 4.313131 5.013131 0.000000 15 C 3.330086 4.007960 4.140082 3.219990 0.000000 16 H 3.951322 4.786663 4.721937 2.902495 1.089994 17 C 3.022441 3.568552 3.219822 4.140430 1.351236 18 H 3.407469 4.011830 2.902998 4.721963 2.219644 19 C 3.004706 3.066752 3.443872 4.823360 2.304165 20 C 3.509363 3.873689 4.822349 3.444659 1.495744 21 O 3.342348 3.330782 4.466690 4.467905 2.355768 22 O 3.475024 3.207447 3.503503 5.881277 3.505725 23 O 4.302180 4.609523 5.880028 3.504185 2.505592 16 17 18 19 20 16 H 0.000000 17 C 2.219651 0.000000 18 H 2.766909 1.089994 0.000000 19 C 3.379611 1.495743 2.265266 0.000000 20 C 2.265260 2.304166 3.379610 2.273421 0.000000 21 O 3.381614 2.355768 3.381618 1.409826 1.409826 22 O 4.566052 2.505592 2.921972 1.217495 3.405514 23 O 2.921960 3.505725 4.566050 3.405515 1.217495 21 22 23 21 O 0.000000 22 O 2.243200 0.000000 23 O 2.243202 4.449346 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021685 0.7795189 0.6118890 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1653961682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.811318936758E-01 A.U. after 12 cycles Convg = 0.3559D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.79D-03 Max=4.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.28D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=3.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.32D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.30D-07 Max=7.67D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.23D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.78D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001666451 -0.000010922 0.000801071 2 6 0.002996883 -0.000137497 0.001954867 3 6 0.002997617 0.000139264 0.001956091 4 6 0.001666038 0.000012809 0.000800200 5 1 0.000149269 -0.000003543 -0.000110917 6 1 -0.000035949 0.000019742 0.000124140 7 1 0.000149278 0.000003973 -0.000111240 8 1 -0.000036199 -0.000019913 0.000124032 9 6 0.001174313 -0.000027201 0.000378278 10 1 0.000061858 0.000004178 0.000003638 11 6 0.001174918 0.000028131 0.000378761 12 1 0.000061977 -0.000004110 0.000003725 13 1 0.000398767 -0.000006178 0.000282142 14 1 0.000398623 0.000006354 0.000281929 15 6 -0.003251806 0.000014132 -0.002671026 16 1 -0.000302414 0.000006387 -0.000262825 17 6 -0.003252782 -0.000016962 -0.002672762 18 1 -0.000302680 -0.000006681 -0.000263207 19 6 -0.001589252 0.000003274 -0.000859210 20 6 -0.001589594 -0.000004402 -0.000858778 21 8 -0.000861653 -0.000000190 0.000218456 22 8 -0.000834947 -0.000055799 0.000252443 23 8 -0.000838719 0.000055150 0.000250191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252782 RMS 0.001081668 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.91702 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560287 -0.759914 -0.487051 2 6 0 1.652836 -1.407229 0.491009 3 6 0 1.651402 1.407720 0.492318 4 6 0 2.559720 0.762232 -0.486145 5 1 0 3.604112 -1.122111 -0.267448 6 1 0 2.311976 -1.131538 -1.519110 7 1 0 3.603180 1.124952 -0.265657 8 1 0 2.311572 1.134891 -1.517868 9 6 0 0.955761 -0.724590 1.415758 10 1 0 0.334505 -1.234148 2.168810 11 6 0 0.954979 0.723516 1.416401 12 1 0 0.333097 1.231732 2.169842 13 1 0 1.612614 2.507818 0.445643 14 1 0 1.615227 -2.507327 0.443377 15 6 0 -0.447310 -0.675340 -1.283330 16 1 0 0.158221 -1.382692 -1.850022 17 6 0 -0.447723 0.675616 -1.283191 18 1 0 0.157407 1.383445 -1.849713 19 6 0 -1.485464 1.136411 -0.309291 20 6 0 -1.484694 -1.136970 -0.309444 21 8 0 -2.101665 -0.000527 0.252156 22 8 0 -1.882302 2.224118 0.067019 23 8 0 -1.880708 -2.224998 0.066806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482931 0.000000 3 C 2.546345 2.814950 0.000000 4 C 1.522146 2.546337 1.482931 0.000000 5 H 1.126491 2.112825 3.284869 2.165487 0.000000 6 H 1.124682 2.133318 3.306059 2.171350 1.798989 7 H 2.165493 3.284559 2.112799 1.126494 2.247064 8 H 2.171343 3.306341 2.133332 1.124679 2.885874 9 C 2.489264 1.344273 2.425573 2.898372 3.163064 10 H 3.497513 2.140787 3.394747 3.998237 4.079000 11 C 2.898398 2.425579 1.344273 2.489251 3.641373 12 H 3.998263 3.394747 2.140791 3.497505 4.709618 13 H 3.527899 3.915516 1.101770 2.193697 4.201303 14 H 2.193693 1.101770 3.915520 3.527902 2.525820 15 C 3.112372 2.845093 3.449153 3.427003 4.200672 16 H 2.831160 2.777571 3.937327 3.496864 3.800870 17 C 3.426764 3.449403 2.845124 3.112475 4.547629 18 H 3.496379 3.937404 2.778078 2.831312 4.545454 19 C 4.471660 4.118192 3.249017 4.066300 5.568344 20 C 4.066397 3.249286 4.117446 4.471630 5.089001 21 O 4.780888 4.016483 4.015762 4.780732 5.838136 22 O 5.380338 5.085632 3.651636 4.708997 6.435049 23 O 4.709105 3.651661 5.084634 5.380214 5.604582 6 7 8 9 10 6 H 0.000000 7 H 2.886191 0.000000 8 H 2.266430 1.798994 0.000000 9 C 3.258585 3.640987 3.728546 0.000000 10 H 4.185889 4.709163 4.807570 1.101224 0.000000 11 C 3.728256 3.162821 3.258758 1.448107 2.187134 12 H 4.807221 4.078786 4.186041 2.187133 2.465881 13 H 4.194552 2.525988 2.495765 3.438173 4.313371 14 H 2.495919 4.200969 4.194893 2.135081 2.497668 15 C 2.806665 4.547876 3.308077 3.042386 3.583402 16 H 2.193454 4.546013 3.329485 3.425564 4.025438 17 C 3.307175 4.200844 2.807083 3.348831 4.021864 18 H 3.328153 3.801237 2.193701 3.967932 4.799134 19 C 4.585608 5.088843 3.984738 3.521178 3.882373 20 C 3.984723 5.568183 4.586204 3.016985 3.075821 21 O 4.888434 5.837815 4.888641 3.350536 3.336212 22 O 5.600732 5.604404 4.613768 4.309127 4.614257 23 O 4.614042 6.434728 5.601362 3.480869 3.210510 11 12 13 14 15 11 C 0.000000 12 H 1.101224 0.000000 13 H 2.135084 2.497683 0.000000 14 H 3.438175 4.313363 5.015145 0.000000 15 C 3.348397 4.021238 4.167149 3.254497 0.000000 16 H 3.967424 4.798448 4.745672 2.940638 1.090025 17 C 3.042641 3.583626 3.254354 4.167484 1.350956 18 H 3.426241 4.026252 2.941173 4.745694 2.219250 19 C 3.017326 3.076094 3.471134 4.843306 2.304117 20 C 3.520221 3.880976 4.842308 3.471905 1.495901 21 O 3.350041 3.335273 4.486100 4.487303 2.355839 22 O 3.481781 3.211649 3.526794 5.895839 3.505638 23 O 4.307698 4.612231 5.894604 3.527474 2.505781 16 17 18 19 20 16 H 0.000000 17 C 2.219256 0.000000 18 H 2.766137 1.090024 0.000000 19 C 3.379560 1.495900 2.265602 0.000000 20 C 2.265596 2.304118 3.379559 2.273381 0.000000 21 O 3.381806 2.355840 3.381810 1.409806 1.409806 22 O 4.565945 2.505781 2.922500 1.217455 3.405397 23 O 2.922489 3.505639 4.565942 3.405398 1.217455 21 22 23 21 O 0.000000 22 O 2.243087 0.000000 23 O 2.243089 4.449117 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995722 0.7739708 0.6091019 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.6036211641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.818195235711E-01 A.U. after 12 cycles Convg = 0.3484D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.72D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.17D-04 Max=8.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.85D-05 Max=3.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.27D-06 Max=6.55D-05 LinEq1: Iter= 7 NonCon= 51 RMS=9.14D-07 Max=7.46D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.22D-07 Max=9.51D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.49D-08 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001576641 -0.000010191 0.000762488 2 6 0.002768906 -0.000107823 0.001793476 3 6 0.002769686 0.000109449 0.001794682 4 6 0.001576280 0.000011946 0.000761755 5 1 0.000139148 -0.000003359 -0.000094774 6 1 -0.000024118 0.000017582 0.000116670 7 1 0.000139153 0.000003743 -0.000095067 8 1 -0.000024347 -0.000017727 0.000116587 9 6 0.001238583 -0.000020348 0.000459007 10 1 0.000075286 0.000003563 0.000016801 11 6 0.001239186 0.000021253 0.000459519 12 1 0.000075402 -0.000003498 0.000016892 13 1 0.000359027 -0.000007353 0.000253225 14 1 0.000358878 0.000007506 0.000253018 15 6 -0.003077381 0.000009366 -0.002498791 16 1 -0.000296379 0.000006414 -0.000255142 17 6 -0.003078331 -0.000011985 -0.002500402 18 1 -0.000296633 -0.000006694 -0.000255486 19 6 -0.001504540 0.000003648 -0.000814255 20 6 -0.001504805 -0.000004688 -0.000813819 21 8 -0.000843283 -0.000000181 0.000154642 22 8 -0.000831435 -0.000056698 0.000185483 23 8 -0.000834926 0.000056074 0.000183491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078331 RMS 0.001019432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.17583 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567235 -0.759899 -0.483631 2 6 0 1.665006 -1.407640 0.498835 3 6 0 1.663576 1.408138 0.500149 4 6 0 2.566666 0.762225 -0.482728 5 1 0 3.612393 -1.122559 -0.271940 6 1 0 2.310555 -1.130937 -1.514006 7 1 0 3.611463 1.125422 -0.270162 8 1 0 2.310139 1.134284 -1.512770 9 6 0 0.961491 -0.724656 1.418075 10 1 0 0.338862 -1.233989 2.170132 11 6 0 0.960711 0.723586 1.418720 12 1 0 0.337460 1.231577 2.171169 13 1 0 1.631088 2.508634 0.458553 14 1 0 1.633693 -2.508133 0.456275 15 6 0 -0.460931 -0.675223 -1.294458 16 1 0 0.142740 -1.382327 -1.863496 17 6 0 -0.461348 0.675488 -1.294325 18 1 0 0.141914 1.383067 -1.863205 19 6 0 -1.492132 1.136390 -0.312897 20 6 0 -1.491364 -1.136955 -0.313048 21 8 0 -2.104562 -0.000527 0.252645 22 8 0 -1.885161 2.223993 0.067571 23 8 0 -1.883579 -2.224875 0.067352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482844 0.000000 3 C 2.546529 2.815779 0.000000 4 C 1.522125 2.546522 1.482844 0.000000 5 H 1.126362 2.113689 3.286098 2.165731 0.000000 6 H 1.124822 2.131860 3.304891 2.170988 1.799328 7 H 2.165737 3.285796 2.113664 1.126365 2.247982 8 H 2.170980 3.305167 2.131873 1.124820 2.885978 9 C 2.489205 1.344025 2.425762 2.898354 3.168874 10 H 3.497552 2.140571 3.394782 3.998206 4.085602 11 C 2.898377 2.425767 1.344024 2.489195 3.646642 12 H 3.998229 3.394782 2.140575 3.497545 4.715498 13 H 3.528086 3.916628 1.101760 2.193459 4.200566 14 H 2.193455 1.101760 3.916631 3.528088 2.522968 15 C 3.135985 2.876099 3.474844 3.448407 4.223462 16 H 2.858255 2.810434 3.960613 3.518670 3.826098 17 C 3.448171 3.475087 2.876146 3.136094 4.568766 18 H 3.518197 3.960694 2.810966 2.858423 4.566675 19 C 4.483696 4.135036 3.270074 4.079545 5.582178 20 C 4.079644 3.270336 4.134299 4.483668 5.103943 21 O 4.790035 4.031156 4.030442 4.789879 5.849592 22 O 5.388068 5.096905 3.666917 4.717877 6.444982 23 O 4.717996 3.666948 5.095920 5.387953 5.615686 6 7 8 9 10 6 H 0.000000 7 H 2.886289 0.000000 8 H 2.265221 1.799333 0.000000 9 C 3.253019 3.646270 3.723487 0.000000 10 H 4.179840 4.715058 4.801918 1.101216 0.000000 11 C 3.723199 3.168640 3.253192 1.448242 2.187103 12 H 4.801571 4.085396 4.179992 2.187101 2.465567 13 H 4.195132 2.523131 2.497211 3.438488 4.313534 14 H 2.497362 4.200239 4.195464 2.134878 2.497466 15 C 2.817270 4.569016 3.316747 3.063260 3.599343 16 H 2.210150 4.567227 3.339754 3.445517 4.041116 17 C 3.315853 4.223641 2.817686 3.367787 4.035952 18 H 3.338437 3.826479 2.210406 3.985097 4.812025 19 C 4.587359 5.103787 3.987100 3.532707 3.890588 20 C 3.987094 5.582027 4.587949 3.030391 3.086313 21 O 4.887959 5.849277 4.888156 3.359058 3.341931 22 O 5.600087 5.615497 4.613620 4.315300 4.617866 23 O 4.613908 6.444679 5.600715 3.488485 3.216019 11 12 13 14 15 11 C 0.000000 12 H 1.101216 0.000000 13 H 2.134882 2.497478 0.000000 14 H 3.438490 4.313526 5.016768 0.000000 15 C 3.367353 4.035329 4.193630 3.288172 0.000000 16 H 3.984581 4.811333 4.769347 2.978543 1.090055 17 C 3.063524 3.599580 3.288053 4.193953 1.350712 18 H 3.446212 4.041950 2.979111 4.769364 2.218886 19 C 3.030734 3.086592 3.497526 4.862609 2.304079 20 C 3.531757 3.889199 4.861624 3.498281 1.496045 21 O 3.358567 3.341001 4.504816 4.506008 2.355900 22 O 3.489386 3.217151 3.549351 5.909860 3.505568 23 O 4.313885 4.615855 5.908640 3.550028 2.505967 16 17 18 19 20 16 H 0.000000 17 C 2.218892 0.000000 18 H 2.765395 1.090054 0.000000 19 C 3.379512 1.496044 2.265924 0.000000 20 C 2.265919 2.304080 3.379511 2.273345 0.000000 21 O 3.381980 2.355900 3.381984 1.409784 1.409783 22 O 4.565846 2.505967 2.923027 1.217419 3.405278 23 O 2.923017 3.505569 4.565843 3.405279 1.217418 21 22 23 21 O 0.000000 22 O 2.242963 0.000000 23 O 2.242964 4.448869 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969500 0.7683833 0.6062891 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0369258534 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.824678499140E-01 A.U. after 12 cycles Convg = 0.3120D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.66D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.06D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.40D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.01D-07 Max=7.26D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.21D-07 Max=9.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001488338 -0.000009395 0.000724268 2 6 0.002564358 -0.000084145 0.001651141 3 6 0.002565170 0.000085638 0.001652321 4 6 0.001488031 0.000011023 0.000723657 5 1 0.000129820 -0.000003113 -0.000081117 6 1 -0.000014502 0.000015606 0.000109453 7 1 0.000129823 0.000003455 -0.000081381 8 1 -0.000014710 -0.000015727 0.000109390 9 6 0.001291681 -0.000014661 0.000534527 10 1 0.000086958 0.000003026 0.000028937 11 6 0.001292281 0.000015532 0.000535057 12 1 0.000087069 -0.000002963 0.000029038 13 1 0.000323875 -0.000007706 0.000227565 14 1 0.000323725 0.000007840 0.000227364 15 6 -0.002919577 0.000005639 -0.002346774 16 1 -0.000289541 0.000006430 -0.000246382 17 6 -0.002920469 -0.000008064 -0.002348238 18 1 -0.000289778 -0.000006696 -0.000246686 19 6 -0.001427689 0.000003640 -0.000776009 20 6 -0.001427897 -0.000004598 -0.000775588 21 8 -0.000818557 -0.000000168 0.000104862 22 8 -0.000822603 -0.000055564 0.000123171 23 8 -0.000825806 0.000054970 0.000121425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920469 RMS 0.000964127 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.43465 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574166 -0.759886 -0.480202 2 6 0 1.676924 -1.407975 0.506475 3 6 0 1.675498 1.408479 0.507795 4 6 0 2.573596 0.762219 -0.479302 5 1 0 3.620530 -1.122985 -0.275996 6 1 0 2.309565 -1.130380 -1.508911 7 1 0 3.619602 1.125867 -0.274231 8 1 0 2.309137 1.133722 -1.507681 9 6 0 0.967789 -0.724707 1.420857 10 1 0 0.344115 -1.233843 2.172167 11 6 0 0.967012 0.723642 1.421505 12 1 0 0.342719 1.231434 2.173209 13 1 0 1.648722 2.509282 0.470843 14 1 0 1.651320 -2.508772 0.468553 15 6 0 -0.474604 -0.675122 -1.305522 16 1 0 0.126801 -1.381985 -1.877306 17 6 0 -0.475025 0.675375 -1.305396 18 1 0 0.125962 1.382712 -1.877033 19 6 0 -1.498833 1.136372 -0.316536 20 6 0 -1.498065 -1.136941 -0.316685 21 8 0 -2.107526 -0.000528 0.253003 22 8 0 -1.888144 2.223865 0.067937 23 8 0 -1.886572 -2.224748 0.067713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482766 0.000000 3 C 2.546675 2.816455 0.000000 4 C 1.522106 2.546668 1.482765 0.000000 5 H 1.126240 2.114493 3.287216 2.165964 0.000000 6 H 1.124954 2.130510 3.303778 2.170654 1.799656 7 H 2.165970 3.286922 2.114469 1.126243 2.248853 8 H 2.170646 3.304049 2.130524 1.124952 2.886092 9 C 2.489119 1.343809 2.425906 2.898305 3.174109 10 H 3.497546 2.140381 3.394788 3.998142 4.091538 11 C 2.898325 2.425911 1.343808 2.489109 3.651396 12 H 3.998162 3.394788 2.140385 3.497540 4.720798 13 H 3.528228 3.917521 1.101748 2.193262 4.199900 14 H 2.193259 1.101748 3.917523 3.528230 2.520426 15 C 3.159642 2.906799 3.500350 3.469886 4.246248 16 H 2.885915 2.843584 3.984202 3.541022 3.851937 17 C 3.469652 3.500587 2.906863 3.159757 4.589916 18 H 3.540560 3.984285 2.844139 2.886100 4.588446 19 C 4.495765 4.151683 3.290887 4.092818 5.595910 20 C 4.092918 3.291141 4.150955 4.495740 5.118775 21 O 4.799214 4.045642 4.044934 4.799058 5.860919 22 O 5.395872 5.108060 3.682101 4.726838 6.454856 23 O 4.726967 3.682137 5.107089 5.395766 5.626738 6 7 8 9 10 6 H 0.000000 7 H 2.886396 0.000000 8 H 2.264102 1.799661 0.000000 9 C 3.247841 3.651036 3.718778 0.000000 10 H 4.174210 4.720373 4.796661 1.101206 0.000000 11 C 3.718491 3.173884 3.248014 1.448349 2.187062 12 H 4.796317 4.091341 4.174362 2.187061 2.465278 13 H 4.195626 2.520584 2.498574 3.438733 4.313640 14 H 2.498723 4.199580 4.195949 2.134710 2.497305 15 C 2.828466 4.590168 3.325958 3.084817 3.616184 16 H 2.227887 4.588991 3.350821 3.466577 4.058005 17 C 3.325072 4.246436 2.828879 3.387388 4.050870 18 H 3.349516 3.852332 2.228153 4.003245 4.825969 19 C 4.589532 5.118620 3.989920 3.544907 3.899746 20 C 3.989923 5.595768 4.590116 3.044573 3.097967 21 O 4.887903 5.860609 4.888092 3.368365 3.348851 22 O 5.599836 5.626539 4.613908 4.322131 4.622391 23 O 4.614211 6.454572 5.600461 3.496927 3.222822 11 12 13 14 15 11 C 0.000000 12 H 1.101206 0.000000 13 H 2.134713 2.497316 0.000000 14 H 3.438734 4.313633 5.018056 0.000000 15 C 3.386956 4.050252 4.219528 3.321019 0.000000 16 H 4.002721 4.825273 4.792913 3.016101 1.090083 17 C 3.085092 3.616435 3.320925 4.219838 1.350497 18 H 3.467289 4.058858 3.016700 4.792926 2.218554 19 C 3.044918 3.098254 3.523059 4.881281 2.304050 20 C 3.543963 3.898366 4.880309 3.523797 1.496178 21 O 3.367878 3.347929 4.522831 4.524011 2.355952 22 O 3.497818 3.223947 3.571164 5.923356 3.505511 23 O 4.320729 4.620395 5.922150 3.571837 2.506146 16 17 18 19 20 16 H 0.000000 17 C 2.218560 0.000000 18 H 2.764697 1.090082 0.000000 19 C 3.379469 1.496177 2.266229 0.000000 20 C 2.266224 2.304051 3.379468 2.273313 0.000000 21 O 3.382138 2.355953 3.382141 1.409760 1.409760 22 O 4.565756 2.506146 2.923538 1.217384 3.405159 23 O 2.923528 3.505511 4.565753 3.405160 1.217384 21 22 23 21 O 0.000000 22 O 2.242833 0.000000 23 O 2.242835 4.448613 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1942961 0.7627718 0.6034580 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4663225988 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830811321895E-01 A.U. after 12 cycles Convg = 0.3123D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=4.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.95D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.78D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.14D-06 Max=6.25D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.89D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=9.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.46D-08 Max=1.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402315 -0.000008585 0.000686679 2 6 0.002379852 -0.000065334 0.001524707 3 6 0.002380675 0.000066704 0.001525852 4 6 0.001402060 0.000010093 0.000686176 5 1 0.000121190 -0.000002819 -0.000069519 6 1 -0.000006707 0.000013796 0.000102521 7 1 0.000121193 0.000003125 -0.000069754 8 1 -0.000006893 -0.000013897 0.000102476 9 6 0.001334496 -0.000009985 0.000603585 10 1 0.000097038 0.000002565 0.000039968 11 6 0.001335092 0.000010818 0.000604130 12 1 0.000097148 -0.000002506 0.000040065 13 1 0.000292670 -0.000007500 0.000204712 14 1 0.000292520 0.000007618 0.000204518 15 6 -0.002775128 0.000002754 -0.002210643 16 1 -0.000281997 0.000006430 -0.000236886 17 6 -0.002775941 -0.000004999 -0.002211944 18 1 -0.000282212 -0.000006683 -0.000237149 19 6 -0.001357256 0.000003392 -0.000742755 20 6 -0.001357427 -0.000004280 -0.000742367 21 8 -0.000789242 -0.000000154 0.000065854 22 8 -0.000810266 -0.000053120 0.000065643 23 8 -0.000813177 0.000052565 0.000064130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775941 RMS 0.000914484 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.69347 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581049 -0.759874 -0.476779 2 6 0 1.688586 -1.408243 0.513933 3 6 0 1.687163 1.408755 0.515259 4 6 0 2.580478 0.762214 -0.475881 5 1 0 3.628506 -1.123383 -0.279655 6 1 0 2.308962 -1.129868 -1.503848 7 1 0 3.627581 1.126285 -0.277902 8 1 0 2.308523 1.133206 -1.502623 9 6 0 0.974632 -0.724747 1.424108 10 1 0 0.350238 -1.233709 2.174920 11 6 0 0.973858 0.723685 1.424759 12 1 0 0.348849 1.231304 2.175968 13 1 0 1.665535 2.509791 0.482522 14 1 0 1.668125 -2.509272 0.480219 15 6 0 -0.488312 -0.675032 -1.316521 16 1 0 0.110482 -1.381670 -1.891365 17 6 0 -0.488737 0.675275 -1.316401 18 1 0 0.109633 1.382384 -1.891108 19 6 0 -1.505556 1.136354 -0.320213 20 6 0 -1.504790 -1.136928 -0.320360 21 8 0 -2.110532 -0.000529 0.253248 22 8 0 -1.891234 2.223737 0.068113 23 8 0 -1.889673 -2.224622 0.067883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482695 0.000000 3 C 2.546787 2.816999 0.000000 4 C 1.522088 2.546780 1.482695 0.000000 5 H 1.126127 2.115235 3.288225 2.166182 0.000000 6 H 1.125077 2.129273 3.302731 2.170348 1.799969 7 H 2.166189 3.287938 2.115210 1.126130 2.249669 8 H 2.170341 3.302997 2.129287 1.125075 2.886209 9 C 2.489013 1.343620 2.426013 2.898233 3.178800 10 H 3.497506 2.140214 3.394770 3.998053 4.096846 11 C 2.898251 2.426017 1.343620 2.489005 3.655659 12 H 3.998071 3.394770 2.140217 3.497501 4.725546 13 H 3.528332 3.918228 1.101735 2.193098 4.199300 14 H 2.193096 1.101735 3.918230 3.528333 2.518171 15 C 3.183292 2.937183 3.525660 3.491393 4.268993 16 H 2.913998 2.876904 4.008021 3.563806 3.878248 17 C 3.491161 3.525891 2.937263 3.183412 4.611042 18 H 3.563354 4.008106 2.877482 2.914198 4.610653 19 C 4.507831 4.168131 3.311446 4.106079 5.609515 20 C 4.106180 3.311692 4.167412 4.507809 5.133475 21 O 4.808376 4.059916 4.059214 4.808220 5.872082 22 O 5.403717 5.119096 3.697170 4.735840 6.464649 23 O 4.735979 3.697211 5.118137 5.403620 5.637713 6 7 8 9 10 6 H 0.000000 7 H 2.886507 0.000000 8 H 2.263074 1.799973 0.000000 9 C 3.243068 3.655311 3.714433 0.000000 10 H 4.169019 4.725134 4.791815 1.101194 0.000000 11 C 3.714149 3.178582 3.243240 1.448433 2.187016 12 H 4.791474 4.096656 4.169170 2.187014 2.465014 13 H 4.196043 2.518324 2.499843 3.438919 4.313700 14 H 2.499990 4.198986 4.196358 2.134570 2.497178 15 C 2.840196 4.611296 3.335664 3.107044 3.633930 16 H 2.246528 4.611191 3.362604 3.488648 4.076033 17 C 3.334786 4.269188 2.840607 3.407624 4.066624 18 H 3.361313 3.878657 2.246804 4.022298 4.840911 19 C 4.592092 5.133322 3.993158 3.557764 3.909842 20 C 3.993169 5.609382 4.592669 3.059508 3.110774 21 O 4.888223 5.871778 4.888404 3.378408 3.356926 22 O 5.599944 5.637504 4.614589 4.329603 4.627825 23 O 4.614906 6.464382 5.600567 3.506168 3.230900 11 12 13 14 15 11 C 0.000000 12 H 1.101194 0.000000 13 H 2.134572 2.497188 0.000000 14 H 3.438921 4.313695 5.019064 0.000000 15 C 3.407194 4.066010 4.244845 3.353048 0.000000 16 H 4.021768 4.840212 4.816326 3.053219 1.090109 17 C 3.107328 3.634194 3.352978 4.245143 1.350308 18 H 3.489376 4.076905 3.053849 4.816334 2.218254 19 C 3.059856 3.111070 3.547750 4.899340 2.304026 20 C 3.556827 3.908472 4.898381 3.548470 1.496299 21 O 3.377927 3.356013 4.540149 4.541317 2.355998 22 O 3.507050 3.232020 3.592237 5.936349 3.505462 23 O 4.328214 4.625843 5.935157 3.592906 2.506314 16 17 18 19 20 16 H 0.000000 17 C 2.218259 0.000000 18 H 2.764054 1.090109 0.000000 19 C 3.379430 1.496298 2.266513 0.000000 20 C 2.266508 2.304027 3.379429 2.273282 0.000000 21 O 3.382281 2.355999 3.382284 1.409736 1.409736 22 O 4.565674 2.506314 2.924019 1.217351 3.405043 23 O 2.924011 3.505462 4.565671 3.405044 1.217351 21 22 23 21 O 0.000000 22 O 2.242704 0.000000 23 O 2.242706 4.448359 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916080 0.7571500 0.6006150 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8928016906 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.836628646663E-01 A.U. after 12 cycles Convg = 0.3097D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.85D-04 Max=8.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.08D-06 Max=6.12D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.79D-07 Max=8.69D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=8.90D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.61D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319159 -0.000007800 0.000649922 2 6 0.002212754 -0.000050456 0.001411739 3 6 0.002213574 0.000051711 0.001412839 4 6 0.001318958 0.000009192 0.000649515 5 1 0.000113181 -0.000002494 -0.000059658 6 1 -0.000000433 0.000012143 0.000095911 7 1 0.000113185 0.000002766 -0.000059865 8 1 -0.000000597 -0.000012225 0.000095878 9 6 0.001367860 -0.000006211 0.000665298 10 1 0.000105656 0.000002177 0.000049827 11 6 0.001368439 0.000007004 0.000665843 12 1 0.000105761 -0.000002120 0.000049923 13 1 0.000264898 -0.000006939 0.000184322 14 1 0.000264752 0.000007042 0.000184136 15 6 -0.002641466 0.000000532 -0.002087011 16 1 -0.000273854 0.000006406 -0.000226934 17 6 -0.002642186 -0.000002610 -0.002088144 18 1 -0.000274044 -0.000006644 -0.000227157 19 6 -0.001292148 0.000002980 -0.000713194 20 6 -0.001292301 -0.000003797 -0.000712850 21 8 -0.000756942 -0.000000141 0.000035036 22 8 -0.000795792 -0.000049876 0.000012963 23 8 -0.000798417 0.000049360 0.000011661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642186 RMS 0.000869499 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.95229 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587859 -0.759862 -0.473376 2 6 0 1.699990 -1.408457 0.521217 3 6 0 1.698572 1.408975 0.522548 4 6 0 2.587287 0.762210 -0.472480 5 1 0 3.636311 -1.123752 -0.282952 6 1 0 2.308705 -1.129401 -1.498835 7 1 0 3.635389 1.126671 -0.281211 8 1 0 2.308256 1.132736 -1.497614 9 6 0 0.981994 -0.724777 1.427824 10 1 0 0.357200 -1.233587 2.178387 11 6 0 0.981223 0.723720 1.428478 12 1 0 0.355818 1.231185 2.179440 13 1 0 1.681553 2.510183 0.493604 14 1 0 1.684135 -2.509656 0.491289 15 6 0 -0.502042 -0.674954 -1.327450 16 1 0 0.093859 -1.381385 -1.905591 17 6 0 -0.502470 0.675186 -1.327336 18 1 0 0.092999 1.382085 -1.905349 19 6 0 -1.512297 1.136337 -0.323928 20 6 0 -1.511531 -1.136916 -0.324074 21 8 0 -2.113561 -0.000529 0.253397 22 8 0 -1.894422 2.223612 0.068095 23 8 0 -1.892871 -2.224499 0.067860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482633 0.000000 3 C 2.546870 2.817432 0.000000 4 C 1.522072 2.546865 1.482632 0.000000 5 H 1.126023 2.115912 3.289129 2.166385 0.000000 6 H 1.125190 2.128148 3.301757 2.170070 1.800261 7 H 2.166392 3.288849 2.115888 1.126026 2.250424 8 H 2.170062 3.302018 2.128163 1.125187 2.886325 9 C 2.488894 1.343456 2.426088 2.898146 3.182976 10 H 3.497442 2.140065 3.394733 3.997947 4.101563 11 C 2.898162 2.426093 1.343455 2.488888 3.659458 12 H 3.997963 3.394733 2.140068 3.497438 4.729772 13 H 3.528404 3.918780 1.101720 2.192962 4.198762 14 H 2.192960 1.101720 3.918782 3.528404 2.516182 15 C 3.206889 2.967244 3.550768 3.512885 4.291662 16 H 2.942374 2.910290 4.032006 3.586919 3.904907 17 C 3.512655 3.550992 2.967340 3.207015 4.632108 18 H 3.586477 4.032092 2.910889 2.942589 4.633190 19 C 4.519866 4.184380 3.331747 4.119299 5.622975 20 C 4.119401 3.331985 4.183670 4.519846 5.148024 21 O 4.817482 4.073961 4.073267 4.817326 5.883054 22 O 5.411576 5.130014 3.712112 4.744853 6.474341 23 O 4.745001 3.712157 5.129068 5.411488 5.648590 6 7 8 9 10 6 H 0.000000 7 H 2.886617 0.000000 8 H 2.262137 1.800265 0.000000 9 C 3.238706 3.659121 3.710460 0.000000 10 H 4.164275 4.729372 4.787388 1.101181 0.000000 11 C 3.710178 3.182766 3.238877 1.448497 2.186965 12 H 4.787049 4.101379 4.164425 2.186964 2.464773 13 H 4.196391 2.516330 2.501013 3.439057 4.313724 14 H 2.501157 4.198454 4.196699 2.134453 2.497079 15 C 2.852401 4.632365 3.345815 3.129916 3.652569 16 H 2.265941 4.633723 3.375027 3.511634 4.095127 17 C 3.344944 4.291864 2.852811 3.428474 4.083202 18 H 3.373747 3.905328 2.266228 4.042180 4.856793 19 C 4.595001 5.147873 3.996771 3.571256 3.920860 20 C 3.996790 5.622851 4.595574 3.075170 3.124710 21 O 4.888875 5.882755 4.889048 3.389140 3.366107 22 O 5.600379 5.648372 4.615622 4.337699 4.634152 23 O 4.615952 6.474090 5.601001 3.516179 3.240224 11 12 13 14 15 11 C 0.000000 12 H 1.101180 0.000000 13 H 2.134456 2.497089 0.000000 14 H 3.439058 4.313719 5.019840 0.000000 15 C 3.428046 4.082594 4.269592 3.384274 0.000000 16 H 4.041645 4.856092 4.839546 3.089823 1.090133 17 C 3.130209 3.652845 3.384226 4.269878 1.350141 18 H 3.512376 4.096016 3.090482 4.839549 2.217984 19 C 3.075520 3.125013 3.571622 4.916810 2.304007 20 C 3.570326 3.919500 4.915863 3.572326 1.496410 21 O 3.388663 3.365204 4.556781 4.557938 2.356039 22 O 3.517052 3.241338 3.612586 5.948865 3.505419 23 O 4.336322 4.632184 5.947686 3.613250 2.506469 16 17 18 19 20 16 H 0.000000 17 C 2.217988 0.000000 18 H 2.763470 1.090132 0.000000 19 C 3.379396 1.496409 2.266773 0.000000 20 C 2.266769 2.304008 3.379396 2.273253 0.000000 21 O 3.382409 2.356039 3.382412 1.409712 1.409711 22 O 4.565600 2.506468 2.924464 1.217321 3.404931 23 O 2.924457 3.505419 4.565598 3.404931 1.217321 21 22 23 21 O 0.000000 22 O 2.242580 0.000000 23 O 2.242581 4.448112 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888860 0.7515301 0.5977650 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3173115607 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.842159376401E-01 A.U. after 11 cycles Convg = 0.9323D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.50D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.76D-04 Max=7.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.78D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=5.99D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.70D-07 Max=9.39D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.72D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239301 -0.000007062 0.000614140 2 6 0.002061000 -0.000038735 0.001310376 3 6 0.002061799 0.000039886 0.001311419 4 6 0.001239156 0.000008343 0.000613818 5 1 0.000105735 -0.000002149 -0.000051288 6 1 0.000004555 0.000010640 0.000089646 7 1 0.000105741 0.000002391 -0.000051469 8 1 0.000004412 -0.000010705 0.000089624 9 6 0.001392520 -0.000003238 0.000719096 10 1 0.000112931 0.000001857 0.000058486 11 6 0.001393076 0.000003988 0.000719634 12 1 0.000113030 -0.000001804 0.000058578 13 1 0.000240159 -0.000006176 0.000166126 14 1 0.000240020 0.000006268 0.000165951 15 6 -0.002516617 -0.000001156 -0.001973315 16 1 -0.000265235 0.000006351 -0.000216747 17 6 -0.002517231 -0.000000766 -0.001974274 18 1 -0.000265400 -0.000006576 -0.000216934 19 6 -0.001231541 0.000002472 -0.000686324 20 6 -0.001231683 -0.000003225 -0.000686025 21 8 -0.000723035 -0.000000127 0.000010394 22 8 -0.000780170 -0.000046199 -0.000034898 23 8 -0.000782523 0.000045725 -0.000036015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517231 RMS 0.000828377 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.21111 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594575 -0.759852 -0.470004 2 6 0 1.711143 -1.408624 0.528331 3 6 0 1.709729 1.409148 0.529669 4 6 0 2.594002 0.762206 -0.469110 5 1 0 3.643939 -1.124089 -0.285926 6 1 0 2.308753 -1.128979 -1.493886 7 1 0 3.643019 1.127024 -0.284195 8 1 0 2.308296 1.132311 -1.492668 9 6 0 0.989846 -0.724799 1.431992 10 1 0 0.364964 -1.233475 2.182550 11 6 0 0.989079 0.723746 1.432649 12 1 0 0.363589 1.231077 2.183610 13 1 0 1.696809 2.510480 0.504111 14 1 0 1.699383 -2.509945 0.501784 15 6 0 -0.515776 -0.674886 -1.338303 16 1 0 0.076998 -1.381130 -1.919916 17 6 0 -0.516207 0.675107 -1.338194 18 1 0 0.076129 1.381817 -1.919686 19 6 0 -1.519049 1.136321 -0.327684 20 6 0 -1.518284 -1.136904 -0.327828 21 8 0 -2.116595 -0.000530 0.253459 22 8 0 -1.897701 2.223494 0.067884 23 8 0 -1.896158 -2.224383 0.067644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482576 0.000000 3 C 2.546931 2.817773 0.000000 4 C 1.522058 2.546926 1.482576 0.000000 5 H 1.125929 2.116524 3.289932 2.166571 0.000000 6 H 1.125293 2.127135 3.300862 2.169818 1.800531 7 H 2.166578 3.289659 2.116501 1.125932 2.251114 8 H 2.169811 3.301118 2.127150 1.125290 2.886436 9 C 2.488770 1.343313 2.426139 2.898049 3.186673 10 H 3.497360 2.139933 3.394682 3.997831 4.105729 11 C 2.898063 2.426142 1.343312 2.488764 3.662823 12 H 3.997845 3.394683 2.139936 3.497357 4.733509 13 H 3.528449 3.919205 1.101704 2.192847 4.198281 14 H 2.192845 1.101704 3.919206 3.528449 2.514435 15 C 3.230394 2.996976 3.575666 3.534324 4.314221 16 H 2.970930 2.943654 4.056097 3.610268 3.931801 17 C 3.534095 3.575883 2.997085 3.230526 4.653084 18 H 3.609833 4.056183 2.944272 2.971158 4.655964 19 C 4.531846 4.200434 3.351790 4.132451 5.636278 20 C 4.132553 3.352020 4.199732 4.531829 5.162408 21 O 4.826500 4.087770 4.087082 4.826344 5.893816 22 O 5.419430 5.140822 3.726923 4.753853 6.483923 23 O 4.754010 3.726972 5.139887 5.419350 5.659358 6 7 8 9 10 6 H 0.000000 7 H 2.886722 0.000000 8 H 2.261290 1.800534 0.000000 9 C 3.234755 3.662495 3.706859 0.000000 10 H 4.159978 4.733120 4.783379 1.101166 0.000000 11 C 3.706580 3.186469 3.234925 1.448545 2.186912 12 H 4.783043 4.105551 4.160127 2.186910 2.464553 13 H 4.196680 2.514580 2.502077 3.439155 4.313719 14 H 2.502219 4.197979 4.196981 2.134356 2.497003 15 C 2.865026 4.653343 3.356362 3.153399 3.672075 16 H 2.286004 4.656492 3.388010 3.535442 4.115210 17 C 3.355498 4.314430 2.865434 3.449908 4.100584 18 H 3.386741 3.932233 2.286300 4.062814 4.873553 19 C 4.598225 5.162259 4.000721 3.585357 3.932775 20 C 4.000746 5.636162 4.598793 3.091523 3.139737 21 O 4.889818 5.893522 4.889985 3.400512 3.376342 22 O 5.601112 5.659133 4.616970 4.346395 4.641347 23 O 4.617312 6.483687 5.601732 3.526928 3.250754 11 12 13 14 15 11 C 0.000000 12 H 1.101165 0.000000 13 H 2.134358 2.497011 0.000000 14 H 3.439157 4.313714 5.020427 0.000000 15 C 3.449483 4.099981 4.293783 3.414717 0.000000 16 H 4.062275 4.872851 4.862542 3.125858 1.090154 17 C 3.153700 3.672362 3.414692 4.294056 1.349993 18 H 3.536197 4.116114 3.126544 4.862539 2.217743 19 C 3.091876 3.140048 3.594709 4.933718 2.303991 20 C 3.584433 3.931424 4.932783 3.595397 1.496510 21 O 3.400040 3.375448 4.572750 4.573896 2.356074 22 O 3.527793 3.251864 3.632238 5.960934 3.505379 23 O 4.345031 4.639393 5.959769 3.632897 2.506608 16 17 18 19 20 16 H 0.000000 17 C 2.217747 0.000000 18 H 2.762947 1.090153 0.000000 19 C 3.379367 1.496509 2.267009 0.000000 20 C 2.267006 2.303992 3.379367 2.273225 0.000000 21 O 3.382524 2.356075 3.382526 1.409687 1.409687 22 O 4.565534 2.506608 2.924869 1.217291 3.404823 23 O 2.924862 3.505380 4.565531 3.404824 1.217291 21 22 23 21 O 0.000000 22 O 2.242462 0.000000 23 O 2.242464 4.447878 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861322 0.7459222 0.5949121 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7407417860 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.847427621825E-01 A.U. after 11 cycles Convg = 0.8690D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.46D-03 Max=3.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.67D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.99D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.62D-07 Max=9.94D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001163069 -0.000006391 0.000579470 2 6 0.001922962 -0.000029532 0.001219176 3 6 0.001923730 0.000030581 0.001220154 4 6 0.001162972 0.000007566 0.000579226 5 1 0.000098801 -0.000001798 -0.000044227 6 1 0.000008434 0.000009284 0.000083752 7 1 0.000098811 0.000002011 -0.000044380 8 1 0.000008314 -0.000009335 0.000083738 9 6 0.001409158 -0.000000974 0.000764688 10 1 0.000118943 0.000001602 0.000065921 11 6 0.001409678 0.000001683 0.000765200 12 1 0.000119036 -0.000001552 0.000066008 13 1 0.000218115 -0.000005330 0.000149899 14 1 0.000217983 0.000005413 0.000149736 15 6 -0.002399080 -0.000002416 -0.001867632 16 1 -0.000256266 0.000006267 -0.000206500 17 6 -0.002399596 0.000000638 -0.001868438 18 1 -0.000256403 -0.000006477 -0.000206651 19 6 -0.001174792 0.000001916 -0.000661366 20 6 -0.001174939 -0.000002614 -0.000661126 21 8 -0.000688658 -0.000000111 -0.000009625 22 8 -0.000764090 -0.000042338 -0.000078036 23 8 -0.000766182 0.000041904 -0.000078987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399596 RMS 0.000790487 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.46994 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.601183 -0.759841 -0.466673 2 6 0 1.722051 -1.408753 0.535286 3 6 0 1.720642 1.409283 0.536629 4 6 0 2.600609 0.762202 -0.465780 5 1 0 3.651385 -1.124393 -0.288614 6 1 0 2.309065 -1.128600 -1.489012 7 1 0 3.650468 1.127343 -0.286892 8 1 0 2.308600 1.131930 -1.487797 9 6 0 0.998160 -0.724814 1.436597 10 1 0 0.373489 -1.233374 2.187386 11 6 0 0.997395 0.723765 1.437256 12 1 0 0.372120 1.230979 2.188451 13 1 0 1.711344 2.510701 0.514070 14 1 0 1.713910 -2.510159 0.511732 15 6 0 -0.529500 -0.674825 -1.349071 16 1 0 0.059960 -1.380904 -1.934277 17 6 0 -0.529934 0.675037 -1.348967 18 1 0 0.059082 1.381579 -1.934059 19 6 0 -1.525805 1.136305 -0.331479 20 6 0 -1.525041 -1.136892 -0.331621 21 8 0 -2.119625 -0.000530 0.253446 22 8 0 -1.901064 2.223384 0.067482 23 8 0 -1.899530 -2.224274 0.067238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482525 0.000000 3 C 2.546972 2.818037 0.000000 4 C 1.522043 2.546967 1.482525 0.000000 5 H 1.125845 2.117073 3.290639 2.166739 0.000000 6 H 1.125386 2.126230 3.300047 2.169593 1.800776 7 H 2.166745 3.290372 2.117051 1.125847 2.251737 8 H 2.169585 3.300300 2.126245 1.125383 2.886539 9 C 2.488643 1.343187 2.426168 2.897947 3.189924 10 H 3.497267 2.139815 3.394621 3.997708 4.109386 11 C 2.897959 2.426172 1.343187 2.488638 3.665784 12 H 3.997720 3.394621 2.139818 3.497264 4.736793 13 H 3.528472 3.919526 1.101688 2.192749 4.197853 14 H 2.192748 1.101688 3.919527 3.528472 2.512909 15 C 3.253772 3.026374 3.600349 3.555676 4.336643 16 H 2.999567 2.976923 4.080244 3.633771 3.958831 17 C 3.555448 3.600559 3.026497 3.253908 4.673941 18 H 3.633343 4.080329 2.977557 2.999805 4.678891 19 C 4.543752 4.216298 3.371579 4.145514 5.649415 20 C 4.145616 3.371802 4.215605 4.543737 5.176620 21 O 4.835406 4.101341 4.100660 4.835251 5.904358 22 O 5.427263 5.151527 3.741606 4.762823 6.493389 23 O 4.762987 3.741657 5.150603 5.427191 5.670011 6 7 8 9 10 6 H 0.000000 7 H 2.886820 0.000000 8 H 2.260531 1.800779 0.000000 9 C 3.231207 3.665465 3.703624 0.000000 10 H 4.156120 4.736414 4.779778 1.101149 0.000000 11 C 3.703347 3.189726 3.231376 1.448579 2.186857 12 H 4.779446 4.109212 4.156268 2.186856 2.464353 13 H 4.196918 2.513050 2.503037 3.439222 4.313692 14 H 2.503176 4.197556 4.197212 2.134275 2.496943 15 C 2.878011 4.674202 3.367257 3.177451 3.692410 16 H 2.306598 4.679416 3.401480 3.559981 4.136203 17 C 3.366398 4.336859 2.878420 3.471890 4.118737 18 H 3.400219 3.959273 2.306903 4.084125 4.891128 19 C 4.601729 5.176473 4.004966 3.600035 3.945551 20 C 4.004996 5.649306 4.602293 3.108528 3.155808 21 O 4.891012 5.904069 4.891172 3.412479 3.387572 22 O 5.602112 5.669779 4.618596 4.355669 4.649383 23 O 4.618949 6.493167 5.602731 3.538380 3.262442 11 12 13 14 15 11 C 0.000000 12 H 1.101149 0.000000 13 H 2.134277 2.496951 0.000000 14 H 3.439223 4.313688 5.020862 0.000000 15 C 3.471467 4.118140 4.317436 3.444405 0.000000 16 H 4.083584 4.890426 4.885291 3.161286 1.090172 17 C 3.177759 3.692709 3.444401 4.317697 1.349862 18 H 3.560747 4.137120 3.161996 4.885281 2.217530 19 C 3.108883 3.156126 3.617050 4.950097 2.303977 20 C 3.599119 3.944210 4.949174 3.617722 1.496601 21 O 3.412012 3.386687 4.588086 4.589220 2.356105 22 O 3.539238 3.263548 3.651231 5.972590 3.505343 23 O 4.354315 4.647441 5.971437 3.651884 2.506732 16 17 18 19 20 16 H 0.000000 17 C 2.217533 0.000000 18 H 2.762483 1.090172 0.000000 19 C 3.379342 1.496599 2.267221 0.000000 20 C 2.267218 2.303978 3.379342 2.273197 0.000000 21 O 3.382625 2.356106 3.382627 1.409664 1.409664 22 O 4.565473 2.506732 2.925230 1.217263 3.404722 23 O 2.925224 3.505343 4.565471 3.404722 1.217263 21 22 23 21 O 0.000000 22 O 2.242353 0.000000 23 O 2.242354 4.447658 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833508 0.7403349 0.5920590 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1639128961 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852453634763E-01 A.U. after 11 cycles Convg = 0.8842D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=3.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.59D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.79D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.56D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.18D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.36D-08 Max=1.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001090642 -0.000005790 0.000546004 2 6 0.001797255 -0.000022311 0.001136936 3 6 0.001797979 0.000023271 0.001137842 4 6 0.001090600 0.000006865 0.000545830 5 1 0.000092334 -0.000001449 -0.000038307 6 1 0.000011368 0.000008072 0.000078245 7 1 0.000092348 0.000001637 -0.000038434 8 1 0.000011270 -0.000008110 0.000078236 9 6 0.001418407 0.000000668 0.000802004 10 1 0.000123792 0.000001405 0.000072155 11 6 0.001418886 -0.000000001 0.000802485 12 1 0.000123877 -0.000001357 0.000072236 13 1 0.000198500 -0.000004484 0.000135472 14 1 0.000198378 0.000004559 0.000135321 15 6 -0.002287739 -0.000003344 -0.001768556 16 1 -0.000247058 0.000006153 -0.000196318 17 6 -0.002288157 0.000001702 -0.001769212 18 1 -0.000247171 -0.000006349 -0.000196441 19 6 -0.001121428 0.000001339 -0.000637803 20 6 -0.001121580 -0.000001983 -0.000637618 21 8 -0.000654682 -0.000000099 -0.000026141 22 8 -0.000747981 -0.000038458 -0.000116562 23 8 -0.000749839 0.000038064 -0.000117374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288157 RMS 0.000755316 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.72876 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607671 -0.759831 -0.463391 2 6 0 1.732728 -1.408852 0.542090 3 6 0 1.731322 1.409387 0.543438 4 6 0 2.607097 0.762198 -0.462499 5 1 0 3.658649 -1.124664 -0.291055 6 1 0 2.309602 -1.128263 -1.484220 7 1 0 3.657735 1.127628 -0.289340 8 1 0 2.309129 1.131592 -1.483007 9 6 0 1.006905 -0.724824 1.441615 10 1 0 0.382731 -1.233281 2.192861 11 6 0 1.006143 0.723778 1.442277 12 1 0 0.381368 1.230889 2.193932 13 1 0 1.725205 2.510862 0.523513 14 1 0 1.727763 -2.510314 0.521164 15 6 0 -0.543200 -0.674772 -1.359747 16 1 0 0.042796 -1.380706 -1.948625 17 6 0 -0.543636 0.674973 -1.359647 18 1 0 0.041912 1.381370 -1.948415 19 6 0 -1.532562 1.136289 -0.335309 20 6 0 -1.531799 -1.136880 -0.335451 21 8 0 -2.122641 -0.000531 0.253363 22 8 0 -1.904509 2.223282 0.066892 23 8 0 -1.902983 -2.224174 0.066645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482479 0.000000 3 C 2.546998 2.818240 0.000000 4 C 1.522030 2.546994 1.482479 0.000000 5 H 1.125769 2.117562 3.291258 2.166888 0.000000 6 H 1.125468 2.125428 3.299314 2.169392 1.800995 7 H 2.166894 3.290997 2.117539 1.125772 2.252293 8 H 2.169384 3.299562 2.125444 1.125466 2.886632 9 C 2.488518 1.343077 2.426182 2.897844 3.192767 10 H 3.497168 2.139710 3.394553 3.997584 4.112575 11 C 2.897854 2.426185 1.343077 2.488514 3.668374 12 H 3.997594 3.394553 2.139712 3.497166 4.739659 13 H 3.528478 3.919765 1.101672 2.192664 4.197473 14 H 2.192663 1.101672 3.919766 3.528477 2.511582 15 C 3.276992 3.055438 3.624815 3.576913 4.358903 16 H 3.028199 3.010037 4.104403 3.657356 3.985911 17 C 3.576685 3.625019 3.055574 3.277133 4.694654 18 H 3.656933 4.104486 3.010685 3.028448 4.701897 19 C 4.555569 4.231984 3.391124 4.158473 5.662379 20 C 4.158575 3.391339 4.231298 4.555557 5.190652 21 O 4.844185 4.114681 4.114006 4.844031 5.914675 22 O 5.435066 5.162141 3.756167 4.771752 6.502738 23 O 4.771922 3.756220 5.161228 5.435001 5.680548 6 7 8 9 10 6 H 0.000000 7 H 2.886909 0.000000 8 H 2.259855 1.800998 0.000000 9 C 3.228047 3.668062 3.700740 0.000000 10 H 4.152683 4.739289 4.776572 1.101132 0.000000 11 C 3.700466 3.192575 3.228215 1.448603 2.186801 12 H 4.776242 4.112407 4.152831 2.186800 2.464171 13 H 4.197111 2.511720 2.503892 3.439263 4.313649 14 H 2.504029 4.197181 4.197400 2.134207 2.496897 15 C 2.891301 4.694919 3.378450 3.202024 3.713530 16 H 2.327618 4.702420 3.415364 3.585166 4.158027 17 C 3.377594 4.359125 2.891710 3.494378 4.137620 18 H 3.414110 3.986363 2.327932 4.106040 4.909452 19 C 4.605476 5.190508 4.009467 3.615258 3.959148 20 C 4.009502 5.662278 4.606038 3.126143 3.172866 21 O 4.892417 5.914391 4.892573 3.424997 3.399738 22 O 5.603350 5.680310 4.620468 4.365493 4.658223 23 O 4.620830 6.502529 5.603970 3.550499 3.275233 11 12 13 14 15 11 C 0.000000 12 H 1.101132 0.000000 13 H 2.134208 2.496904 0.000000 14 H 3.439264 4.313645 5.021177 0.000000 15 C 3.493959 4.137029 4.340575 3.473372 0.000000 16 H 4.105498 4.908751 4.907776 3.196088 1.090189 17 C 3.202339 3.713838 3.473387 4.340824 1.349745 18 H 3.585940 4.158956 3.196820 4.907760 2.217341 19 C 3.126500 3.173190 3.638691 4.965981 2.303964 20 C 3.614349 3.957817 4.965070 3.639348 1.496682 21 O 3.424534 3.398862 4.602825 4.603948 2.356132 22 O 3.551351 3.276336 3.669609 5.983869 3.505308 23 O 4.364150 4.656294 5.982729 3.670256 2.506841 16 17 18 19 20 16 H 0.000000 17 C 2.217345 0.000000 18 H 2.762076 1.090188 0.000000 19 C 3.379320 1.496681 2.267409 0.000000 20 C 2.267406 2.303966 3.379320 2.273169 0.000000 21 O 3.382714 2.356133 3.382715 1.409640 1.409640 22 O 4.565418 2.506840 2.925549 1.217237 3.404627 23 O 2.925544 3.505308 4.565416 3.404627 1.217237 21 22 23 21 O 0.000000 22 O 2.242253 0.000000 23 O 2.242254 4.447456 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805473 0.7347753 0.5892080 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5875635270 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.857254498794E-01 A.U. after 11 cycles Convg = 0.8249D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.51D-04 Max=7.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.84D-06 Max=5.70D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.50D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.17D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022140 -0.000005271 0.000513839 2 6 0.001682701 -0.000016645 0.001062642 3 6 0.001683368 0.000017522 0.001063467 4 6 0.001022148 0.000006249 0.000513727 5 1 0.000086297 -0.000001116 -0.000033391 6 1 0.000013489 0.000007000 0.000073130 7 1 0.000086315 0.000001282 -0.000033493 8 1 0.000013412 -0.000007027 0.000073125 9 6 0.001420853 0.000001781 0.000831181 10 1 0.000127557 0.000001259 0.000077221 11 6 0.001421290 -0.000001151 0.000831627 12 1 0.000127632 -0.000001214 0.000077295 13 1 0.000181064 -0.000003695 0.000122671 14 1 0.000180951 0.000003763 0.000122534 15 6 -0.002181753 -0.000004011 -0.001675029 16 1 -0.000237712 0.000006017 -0.000186298 17 6 -0.002182077 0.000002491 -0.001675562 18 1 -0.000237799 -0.000006198 -0.000186393 19 6 -0.001071046 0.000000768 -0.000615235 20 6 -0.001071198 -0.000001365 -0.000615105 21 8 -0.000621750 -0.000000081 -0.000040004 22 8 -0.000732118 -0.000034680 -0.000150625 23 8 -0.000733762 0.000034321 -0.000151324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182077 RMS 0.000722442 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.98759 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614032 -0.759822 -0.460164 2 6 0 1.743186 -1.408926 0.548753 3 6 0 1.741785 1.409466 0.550107 4 6 0 2.613459 0.762195 -0.459272 5 1 0 3.665734 -1.124903 -0.293287 6 1 0 2.310323 -1.127966 -1.479514 7 1 0 3.664823 1.127880 -0.291578 8 1 0 2.309846 1.131294 -1.478303 9 6 0 1.016051 -0.724829 1.447021 10 1 0 0.392643 -1.233196 2.198937 11 6 0 1.015292 0.723788 1.447686 12 1 0 0.391285 1.230808 2.200014 13 1 0 1.738443 2.510976 0.532476 14 1 0 1.740993 -2.510421 0.530117 15 6 0 -0.556862 -0.674725 -1.370322 16 1 0 0.025553 -1.380536 -1.962914 17 6 0 -0.557300 0.674917 -1.370224 18 1 0 0.024663 1.381187 -1.962712 19 6 0 -1.539316 1.136273 -0.339173 20 6 0 -1.538554 -1.136869 -0.339314 21 8 0 -2.125640 -0.000531 0.253214 22 8 0 -1.908035 2.223190 0.066120 23 8 0 -1.906517 -2.224083 0.065870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482438 0.000000 3 C 2.547013 2.818392 0.000000 4 C 1.522017 2.547009 1.482438 0.000000 5 H 1.125703 2.117992 3.291796 2.167019 0.000000 6 H 1.125541 2.124724 3.298660 2.169214 1.801189 7 H 2.167026 3.291538 2.117970 1.125706 2.252784 8 H 2.169206 3.298905 2.124740 1.125539 2.886714 9 C 2.488397 1.342981 2.426183 2.897741 3.195238 10 H 3.497066 2.139615 3.394479 3.997460 4.115341 11 C 2.897751 2.426185 1.342980 2.488393 3.670625 12 H 3.997469 3.394480 2.139617 3.497064 4.742145 13 H 3.528471 3.919938 1.101656 2.192591 4.197136 14 H 2.192590 1.101655 3.919938 3.528470 2.510434 15 C 3.300030 3.084173 3.649065 3.598011 4.380979 16 H 3.056758 3.042950 4.128539 3.680963 4.012969 17 C 3.597782 3.649262 3.084320 3.300176 4.715205 18 H 3.680544 4.128620 3.043610 3.057015 4.724919 19 C 4.567288 4.247502 3.410437 4.171318 5.675171 20 C 4.171420 3.410645 4.246824 4.567279 5.204505 21 O 4.852826 4.127800 4.127131 4.852673 5.924769 22 O 5.442833 5.172679 3.770620 4.780633 6.511973 23 O 4.780809 3.770675 5.171776 5.442775 5.690972 6 7 8 9 10 6 H 0.000000 7 H 2.886988 0.000000 8 H 2.259260 1.801191 0.000000 9 C 3.225254 3.670320 3.698191 0.000000 10 H 4.149647 4.741783 4.773738 1.101114 0.000000 11 C 3.697918 3.195050 3.225421 1.448617 2.186746 12 H 4.773410 4.115176 4.149794 2.186744 2.464005 13 H 4.197266 2.510570 2.504647 3.439284 4.313594 14 H 2.504782 4.196848 4.197550 2.134149 2.496861 15 C 2.904841 4.715474 3.389893 3.227071 3.735380 16 H 2.348966 4.725441 3.429596 3.610913 4.180606 17 C 3.389040 4.381207 2.905251 3.517327 4.157187 18 H 3.428348 4.013429 2.349288 4.128490 4.928461 19 C 4.609433 5.204363 4.014185 3.630990 3.973519 20 C 4.014224 5.675077 4.609993 3.144324 3.190849 21 O 4.893998 5.924489 4.894150 3.438023 3.412778 22 O 5.604799 5.690729 4.622553 4.375841 4.667830 23 O 4.622923 6.511777 5.605419 3.563249 3.289068 11 12 13 14 15 11 C 0.000000 12 H 1.101114 0.000000 13 H 2.134150 2.496867 0.000000 14 H 3.439285 4.313591 5.021398 0.000000 15 C 3.516913 4.156602 4.363227 3.501655 0.000000 16 H 4.127948 4.927763 4.929992 3.230260 1.090202 17 C 3.227391 3.735697 3.501688 4.363465 1.349641 18 H 3.611694 4.181544 3.231010 4.929969 2.217176 19 C 3.144683 3.191180 3.659683 4.981412 2.303952 20 C 3.630088 3.972198 4.980512 3.660326 1.496755 21 O 3.437565 3.411911 4.617011 4.618124 2.356156 22 O 3.564095 3.290167 3.687426 5.994812 3.505273 23 O 4.374508 4.665912 5.993682 3.688067 2.506935 16 17 18 19 20 16 H 0.000000 17 C 2.217179 0.000000 18 H 2.761723 1.090202 0.000000 19 C 3.379301 1.496754 2.267574 0.000000 20 C 2.267572 2.303954 3.379301 2.273142 0.000000 21 O 3.382790 2.356156 3.382791 1.409618 1.409618 22 O 4.565367 2.506934 2.925825 1.217212 3.404539 23 O 2.925821 3.505274 4.565366 3.404539 1.217211 21 22 23 21 O 0.000000 22 O 2.242162 0.000000 23 O 2.242163 4.447272 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777278 0.7292488 0.5863601 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0123453945 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.861844641860E-01 A.U. after 11 cycles Convg = 0.6978D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.88D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.43D-04 Max=7.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.78D-06 Max=5.62D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.45D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 14 RMS=1.16D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.31D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957597 -0.000004823 0.000483043 2 6 0.001578200 -0.000012179 0.000995369 3 6 0.001578811 0.000012981 0.000996114 4 6 0.000957651 0.000005715 0.000482986 5 1 0.000080656 -0.000000798 -0.000029347 6 1 0.000014925 0.000006055 0.000068407 7 1 0.000080680 0.000000943 -0.000029424 8 1 0.000014872 -0.000006073 0.000068403 9 6 0.001417066 0.000002449 0.000852518 10 1 0.000130309 0.000001157 0.000081168 11 6 0.001417447 -0.000001857 0.000852918 12 1 0.000130375 -0.000001113 0.000081232 13 1 0.000165586 -0.000002996 0.000111344 14 1 0.000165486 0.000003058 0.000111221 15 6 -0.002080461 -0.000004476 -0.001586284 16 1 -0.000228305 0.000005860 -0.000176497 17 6 -0.002080703 0.000003072 -0.001586690 18 1 -0.000228375 -0.000006028 -0.000176571 19 6 -0.001023347 0.000000212 -0.000593372 20 6 -0.001023515 -0.000000757 -0.000593282 21 8 -0.000590289 -0.000000075 -0.000051832 22 8 -0.000716605 -0.000031066 -0.000180407 23 8 -0.000718060 0.000030739 -0.000181017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080703 RMS 0.000691511 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.24642 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620263 -0.759813 -0.456996 2 6 0 1.753444 -1.408980 0.555287 3 6 0 1.752047 1.409525 0.556646 4 6 0 2.619690 0.762191 -0.456105 5 1 0 3.672644 -1.125111 -0.295345 6 1 0 2.311194 -1.127705 -1.474895 7 1 0 3.671736 1.128099 -0.293641 8 1 0 2.310713 1.131033 -1.473686 9 6 0 1.025568 -0.724831 1.452787 10 1 0 0.403178 -1.233119 2.205573 11 6 0 1.024811 0.723793 1.453454 12 1 0 0.401825 1.230735 2.206654 13 1 0 1.751111 2.511053 0.540999 14 1 0 1.753654 -2.510493 0.538629 15 6 0 -0.570475 -0.674683 -1.380788 16 1 0 0.008270 -1.380389 -1.977109 17 6 0 -0.570915 0.674866 -1.380692 18 1 0 0.007376 1.381029 -1.976913 19 6 0 -1.546064 1.136258 -0.343067 20 6 0 -1.545304 -1.136857 -0.343207 21 8 0 -2.128619 -0.000531 0.253004 22 8 0 -1.911641 2.223106 0.065172 23 8 0 -1.910129 -2.224001 0.064918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482400 0.000000 3 C 2.547017 2.818506 0.000000 4 C 1.522004 2.547014 1.482400 0.000000 5 H 1.125646 2.118368 3.292258 2.167133 0.000000 6 H 1.125605 2.124109 3.298081 2.169057 1.801358 7 H 2.167139 3.292005 2.118347 1.125648 2.253212 8 H 2.169050 3.298324 2.124126 1.125603 2.886785 9 C 2.488282 1.342896 2.426173 2.897642 3.197374 10 H 3.496964 2.139529 3.394404 3.997339 4.117725 11 C 2.897650 2.426176 1.342895 2.488279 3.672570 12 H 3.997347 3.394404 2.139531 3.496963 4.744288 13 H 3.528454 3.920060 1.101640 2.192525 4.196838 14 H 2.192524 1.101639 3.920060 3.528452 2.509446 15 C 3.322868 3.112584 3.673102 3.618950 4.402855 16 H 3.085185 3.075627 4.152625 3.704540 4.039942 17 C 3.618720 3.673292 3.112741 3.323018 4.735576 18 H 3.704123 4.152703 3.076297 3.085450 4.747904 19 C 4.578903 4.262866 3.429533 4.184043 5.687792 20 C 4.184144 3.429735 4.262197 4.578898 5.218180 21 O 4.861326 4.140714 4.140051 4.861175 5.934645 22 O 5.450562 5.183157 3.784980 4.789464 6.521102 23 O 4.789645 3.785035 5.182262 5.450511 5.701290 6 7 8 9 10 6 H 0.000000 7 H 2.887056 0.000000 8 H 2.258738 1.801360 0.000000 9 C 3.222804 3.672270 3.695953 0.000000 10 H 4.146984 4.743932 4.771252 1.101096 0.000000 11 C 3.695681 3.197190 3.222970 1.448625 2.186690 12 H 4.770926 4.117564 4.147131 2.186689 2.463855 13 H 4.197390 2.509579 2.505307 3.439290 4.313532 14 H 2.505441 4.196554 4.197670 2.134100 2.496832 15 C 2.918579 4.735849 3.401541 3.252539 3.757903 16 H 2.370554 4.748427 3.444114 3.637147 4.203863 17 C 3.400689 4.403088 2.918992 3.540694 4.177387 18 H 3.442869 4.040410 2.370885 4.151409 4.948092 19 C 4.613567 5.218041 4.019086 3.647195 3.988616 20 C 4.019126 5.687705 4.614127 3.163027 3.209692 21 O 4.895722 5.934370 4.895871 3.451519 3.426630 22 O 5.606432 5.701043 4.624822 4.386685 4.678162 23 O 4.625198 6.520917 5.607055 3.576591 3.303882 11 12 13 14 15 11 C 0.000000 12 H 1.101095 0.000000 13 H 2.134101 2.496838 0.000000 14 H 3.439291 4.313529 5.021547 0.000000 15 C 3.540283 4.176808 4.385424 3.529297 0.000000 16 H 4.150868 4.947396 4.951938 3.263807 1.090214 17 C 3.252864 3.758227 3.529346 4.385650 1.349548 18 H 3.637932 4.204808 3.264574 4.951907 2.217032 19 C 3.163386 3.210027 3.680081 4.996431 2.303941 20 C 3.646299 3.987304 4.995540 3.680711 1.496820 21 O 3.451064 3.425772 4.630691 4.631795 2.356176 22 O 3.577432 3.304977 3.704737 6.005457 3.505240 23 O 4.385361 4.676255 6.004338 3.705373 2.507015 16 17 18 19 20 16 H 0.000000 17 C 2.217034 0.000000 18 H 2.761419 1.090214 0.000000 19 C 3.379284 1.496819 2.267718 0.000000 20 C 2.267716 2.303942 3.379284 2.273115 0.000000 21 O 3.382855 2.356176 3.382856 1.409596 1.409596 22 O 4.565320 2.507014 2.926061 1.217187 3.404458 23 O 2.926058 3.505241 4.565320 3.404458 1.217187 21 22 23 21 O 0.000000 22 O 2.242080 0.000000 23 O 2.242081 4.447107 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1748992 0.7237598 0.5835161 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4388187903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.866236233329E-01 A.U. after 11 cycles Convg = 0.6348D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=7.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.55D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.40D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000896993 -0.000004451 0.000453674 2 6 0.001482737 -0.000008642 0.000934264 3 6 0.001483285 0.000009374 0.000934930 4 6 0.000897099 0.000005258 0.000453669 5 1 0.000075384 -0.000000506 -0.000026050 6 1 0.000015798 0.000005238 0.000064061 7 1 0.000075413 0.000000632 -0.000026104 8 1 0.000015764 -0.000005246 0.000064059 9 6 0.001407563 0.000002758 0.000866418 10 1 0.000132128 0.000001090 0.000084065 11 6 0.001407884 -0.000002200 0.000866767 12 1 0.000132183 -0.000001048 0.000084119 13 1 0.000151856 -0.000002400 0.000101339 14 1 0.000151769 0.000002459 0.000101231 15 6 -0.001983341 -0.000004782 -0.001501704 16 1 -0.000218906 0.000005689 -0.000166958 17 6 -0.001983521 0.000003486 -0.001502018 18 1 -0.000218955 -0.000005845 -0.000167012 19 6 -0.000978054 -0.000000290 -0.000571991 20 6 -0.000978235 -0.000000211 -0.000571939 21 8 -0.000560593 -0.000000064 -0.000062064 22 8 -0.000701481 -0.000027687 -0.000206108 23 8 -0.000702768 0.000027388 -0.000206648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983521 RMS 0.000662219 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.50525 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626364 -0.759804 -0.453891 2 6 0 1.763520 -1.409018 0.561703 3 6 0 1.762126 1.409569 0.563065 4 6 0 2.625792 0.762187 -0.453000 5 1 0 3.679386 -1.125291 -0.297264 6 1 0 2.312181 -1.127479 -1.470363 7 1 0 3.678482 1.128289 -0.295563 8 1 0 2.311698 1.130807 -1.469154 9 6 0 1.035426 -0.724830 1.458883 10 1 0 0.414290 -1.233049 2.212722 11 6 0 1.034671 0.723796 1.459553 12 1 0 0.412940 1.230668 2.213808 13 1 0 1.763265 2.511103 0.549120 14 1 0 1.765801 -2.510537 0.546742 15 6 0 -0.584030 -0.674645 -1.391137 16 1 0 -0.009019 -1.380265 -1.991180 17 6 0 -0.584471 0.674820 -1.391043 18 1 0 -0.009917 1.380894 -1.990988 19 6 0 -1.552806 1.136243 -0.346986 20 6 0 -1.552046 -1.136846 -0.347126 21 8 0 -2.131578 -0.000532 0.252734 22 8 0 -1.915328 2.223032 0.064055 23 8 0 -1.913823 -2.223928 0.063798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482366 0.000000 3 C 2.547015 2.818587 0.000000 4 C 1.521992 2.547012 1.482366 0.000000 5 H 1.125597 2.118695 3.292653 2.167230 0.000000 6 H 1.125660 2.123578 3.297575 2.168921 1.801503 7 H 2.167237 3.292402 2.118674 1.125599 2.253581 8 H 2.168913 3.297816 2.123595 1.125657 2.886845 9 C 2.488174 1.342820 2.426157 2.897547 3.199210 10 H 3.496864 2.139451 3.394327 3.997222 4.119769 11 C 2.897555 2.426159 1.342820 2.488171 3.674241 12 H 3.997230 3.394328 2.139453 3.496863 4.746124 13 H 3.528429 3.920142 1.101624 2.192465 4.196576 14 H 2.192465 1.101623 3.920142 3.528427 2.508598 15 C 3.345491 3.140681 3.696932 3.639718 4.424518 16 H 3.113434 3.108043 4.176637 3.728047 4.066780 17 C 3.639486 3.697114 3.140846 3.345645 4.755757 18 H 3.727631 4.176711 3.108721 3.113706 4.770809 19 C 4.590412 4.278093 3.448430 4.196645 5.700249 20 C 4.196746 3.448627 4.277431 4.590411 5.231683 21 O 4.869685 4.153442 4.152785 4.869535 5.944316 22 O 5.458255 5.193589 3.799264 4.798248 6.530134 23 O 4.798433 3.799320 5.192703 5.458211 5.711511 6 7 8 9 10 6 H 0.000000 7 H 2.887113 0.000000 8 H 2.258286 1.801505 0.000000 9 C 3.220669 3.673945 3.694003 0.000000 10 H 4.144665 4.745773 4.769087 1.101077 0.000000 11 C 3.693732 3.199028 3.220836 1.448626 2.186636 12 H 4.768762 4.119610 4.144812 2.186635 2.463718 13 H 4.197487 2.508729 2.505879 3.439285 4.313465 14 H 2.506012 4.196294 4.197765 2.134057 2.496808 15 C 2.932469 4.756035 3.413354 3.278379 3.781039 16 H 2.392305 4.771334 3.458862 3.663795 4.227724 17 C 3.412501 4.424757 2.932886 3.564430 4.198167 18 H 3.457618 4.067254 2.392645 4.174737 4.968283 19 C 4.617849 5.231546 4.024137 3.663837 4.004387 20 C 4.024177 5.700169 4.618411 3.182207 3.229327 21 O 4.897558 5.944045 4.897707 3.465447 3.441235 22 O 5.608226 5.711261 4.627249 4.397998 4.689178 23 O 4.627630 6.529959 5.608852 3.590491 3.319612 11 12 13 14 15 11 C 0.000000 12 H 1.101077 0.000000 13 H 2.134058 2.496813 0.000000 14 H 3.439286 4.313463 5.021642 0.000000 15 C 3.564024 4.197594 4.407197 3.556344 0.000000 16 H 4.174197 4.967590 4.973617 3.296749 1.090224 17 C 3.278707 3.781369 3.556408 4.407413 1.349465 18 H 3.664584 4.228675 3.297529 4.973579 2.216906 19 C 3.182567 3.229666 3.699942 5.011078 2.303930 20 C 3.662948 4.003084 5.010198 3.700560 1.496878 21 O 3.464996 3.440384 4.643916 4.645012 2.356193 22 O 3.591326 3.320702 3.721602 6.015844 3.505206 23 O 4.396683 4.687281 6.014735 3.722232 2.507082 16 17 18 19 20 16 H 0.000000 17 C 2.216908 0.000000 18 H 2.761160 1.090224 0.000000 19 C 3.379270 1.496877 2.267841 0.000000 20 C 2.267840 2.303931 3.379270 2.273089 0.000000 21 O 3.382909 2.356193 3.382910 1.409574 1.409574 22 O 4.565277 2.507081 2.926259 1.217164 3.404383 23 O 2.926257 3.505207 4.565277 3.404383 1.217164 21 22 23 21 O 0.000000 22 O 2.242008 0.000000 23 O 2.242009 4.446961 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720684 0.7183112 0.5806759 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8674513752 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.870439510342E-01 A.U. after 11 cycles Convg = 0.6496D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.28D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.29D-04 Max=7.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.49D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.35D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.14D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840267 -0.000004145 0.000425768 2 6 0.001395362 -0.000005813 0.000878553 3 6 0.001395840 0.000006483 0.000879133 4 6 0.000840421 0.000004876 0.000425812 5 1 0.000070455 -0.000000241 -0.000023380 6 1 0.000016214 0.000004530 0.000060075 7 1 0.000070490 0.000000349 -0.000023411 8 1 0.000016202 -0.000004531 0.000060072 9 6 0.001392837 0.000002780 0.000873365 10 1 0.000133082 0.000001052 0.000085987 11 6 0.001393102 -0.000002253 0.000873663 12 1 0.000133124 -0.000001011 0.000086031 13 1 0.000139671 -0.000001912 0.000092503 14 1 0.000139597 0.000001965 0.000092409 15 6 -0.001889979 -0.000004966 -0.001420819 16 1 -0.000209557 0.000005508 -0.000157702 17 6 -0.001890101 0.000003772 -0.001421052 18 1 -0.000209590 -0.000005652 -0.000157741 19 6 -0.000934930 -0.000000785 -0.000550977 20 6 -0.000935114 0.000000320 -0.000550967 21 8 -0.000532812 -0.000000054 -0.000071008 22 8 -0.000686718 -0.000024535 -0.000227914 23 8 -0.000687864 0.000024263 -0.000228399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890101 RMS 0.000634310 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.76408 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.632337 -0.759796 -0.450849 2 6 0 1.773432 -1.409044 0.568011 3 6 0 1.772042 1.409599 0.569378 4 6 0 2.631766 0.762184 -0.449958 5 1 0 3.685969 -1.125443 -0.299075 6 1 0 2.313256 -1.127284 -1.465913 7 1 0 3.685068 1.128451 -0.297374 8 1 0 2.312773 1.130612 -1.464706 9 6 0 1.045599 -0.724826 1.465279 10 1 0 0.425930 -1.232985 2.220339 11 6 0 1.044845 0.723796 1.465951 12 1 0 0.424584 1.230608 2.221429 13 1 0 1.774958 2.511133 0.556881 14 1 0 1.777489 -2.510562 0.554495 15 6 0 -0.597519 -0.674612 -1.401363 16 1 0 -0.026288 -1.380162 -2.005102 17 6 0 -0.597960 0.674778 -1.401271 18 1 0 -0.027187 1.380780 -2.004914 19 6 0 -1.559540 1.136228 -0.350928 20 6 0 -1.558782 -1.136835 -0.351068 21 8 0 -2.134522 -0.000532 0.252406 22 8 0 -1.919098 2.222967 0.062776 23 8 0 -1.917598 -2.223864 0.062517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482335 0.000000 3 C 2.547007 2.818644 0.000000 4 C 1.521980 2.547004 1.482335 0.000000 5 H 1.125555 2.118977 3.292987 2.167313 0.000000 6 H 1.125706 2.123122 3.297135 2.168802 1.801626 7 H 2.167319 3.292738 2.118956 1.125557 2.253895 8 H 2.168794 3.297375 2.123139 1.125704 2.886892 9 C 2.488074 1.342753 2.426135 2.897458 3.200780 10 H 3.496768 2.139380 3.394251 3.997111 4.121512 11 C 2.897464 2.426137 1.342753 2.488071 3.675668 12 H 3.997118 3.394252 2.139381 3.496767 4.747688 13 H 3.528398 3.920193 1.101608 2.192411 4.196344 14 H 2.192411 1.101608 3.920193 3.528396 2.507874 15 C 3.367893 3.168474 3.720560 3.660305 4.445959 16 H 3.141471 3.140180 4.200559 3.751449 4.093441 17 C 3.660071 3.720737 3.168647 3.368051 4.775738 18 H 3.751033 4.200630 3.140864 3.141748 4.793597 19 C 4.601817 4.293199 3.467150 4.209129 5.712548 20 C 4.209227 3.467341 4.292544 4.601820 5.245021 21 O 4.877909 4.166007 4.165354 4.877761 5.953794 22 O 5.465916 5.203993 3.813492 4.806989 6.539079 23 O 4.807177 3.813549 5.203115 5.465879 5.721646 6 7 8 9 10 6 H 0.000000 7 H 2.887159 0.000000 8 H 2.257896 1.801627 0.000000 9 C 3.218823 3.675375 3.692316 0.000000 10 H 4.142660 4.747340 4.767213 1.101058 0.000000 11 C 3.692045 3.200600 3.218989 1.448623 2.186584 12 H 4.766889 4.121354 4.142806 2.186583 2.463594 13 H 4.197563 2.508004 2.506371 3.439271 4.313396 14 H 2.506503 4.196064 4.197839 2.134020 2.496787 15 C 2.946471 4.776021 3.425295 3.304541 3.804727 16 H 2.414154 4.794125 3.473791 3.690793 4.252118 17 C 3.424439 4.446205 2.946893 3.588493 4.219475 18 H 3.472547 4.093922 2.414503 4.198415 4.988972 19 C 4.622254 5.244887 4.029310 3.680880 4.020781 20 C 4.029349 5.712475 4.622818 3.201823 3.249686 21 O 4.899482 5.953527 4.899632 3.479774 3.456532 22 O 5.610160 5.721394 4.629813 4.409753 4.700834 23 O 4.630196 6.538915 5.610790 3.604912 3.336189 11 12 13 14 15 11 C 0.000000 12 H 1.101058 0.000000 13 H 2.134021 2.496792 0.000000 14 H 3.439271 4.313394 5.021696 0.000000 15 C 3.588091 4.218907 4.428582 3.582841 0.000000 16 H 4.197878 4.988283 4.995039 3.329106 1.090232 17 C 3.304871 3.805061 3.582917 4.428788 1.349390 18 H 3.691583 4.253072 3.329897 4.994995 2.216797 19 C 3.202183 3.250027 3.719322 5.025398 2.303919 20 C 3.679998 4.019486 5.024526 3.719929 1.496929 21 O 3.479327 3.455688 4.656737 4.657825 2.356207 22 O 3.605742 3.337274 3.738078 6.026013 3.505173 23 O 4.408446 4.698946 6.024912 3.738703 2.507137 16 17 18 19 20 16 H 0.000000 17 C 2.216799 0.000000 18 H 2.760943 1.090232 0.000000 19 C 3.379256 1.496928 2.267946 0.000000 20 C 2.267945 2.303920 3.379257 2.273063 0.000000 21 O 3.382953 2.356207 3.382954 1.409553 1.409553 22 O 4.565237 2.507135 2.926422 1.217142 3.404316 23 O 2.926420 3.505174 4.565237 3.404316 1.217142 21 22 23 21 O 0.000000 22 O 2.241945 0.000000 23 O 2.241946 4.446832 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692428 0.7129050 0.5778390 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2986228271 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874463063777E-01 A.U. after 11 cycles Convg = 0.6776D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.22D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=8.73D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.94D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787325 -0.000003901 0.000399351 2 6 0.001315140 -0.000003532 0.000827472 3 6 0.001315546 0.000004148 0.000827968 4 6 0.000787526 0.000004559 0.000399439 5 1 0.000065847 -0.000000001 -0.000021227 6 1 0.000016278 0.000003923 0.000056423 7 1 0.000065889 0.000000094 -0.000021234 8 1 0.000016287 -0.000003916 0.000056418 9 6 0.001373383 0.000002584 0.000873922 10 1 0.000133236 0.000001035 0.000087014 11 6 0.001373589 -0.000002085 0.000874166 12 1 0.000133267 -0.000000996 0.000087050 13 1 0.000128848 -0.000001523 0.000084698 14 1 0.000128786 0.000001573 0.000084619 15 6 -0.001800018 -0.000005069 -0.001343261 16 1 -0.000200295 0.000005321 -0.000148746 17 6 -0.001800081 0.000003966 -0.001343420 18 1 -0.000200316 -0.000005452 -0.000148773 19 6 -0.000893771 -0.000001252 -0.000530202 20 6 -0.000893961 0.000000822 -0.000530229 21 8 -0.000507007 -0.000000048 -0.000078893 22 8 -0.000672236 -0.000021636 -0.000246057 23 8 -0.000673261 0.000021388 -0.000246498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800081 RMS 0.000607564 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.02292 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638188 -0.759787 -0.447871 2 6 0 1.783200 -1.409060 0.574222 3 6 0 1.781812 1.409620 0.575592 4 6 0 2.637619 0.762181 -0.446979 5 1 0 3.692402 -1.125571 -0.300803 6 1 0 2.314396 -1.127117 -1.461543 7 1 0 3.691506 1.128587 -0.299102 8 1 0 2.313915 1.130447 -1.460335 9 6 0 1.056059 -0.724821 1.471946 10 1 0 0.438056 -1.232927 2.228376 11 6 0 1.055307 0.723795 1.472619 12 1 0 0.436712 1.230553 2.229469 13 1 0 1.786244 2.511147 0.564319 14 1 0 1.788770 -2.510571 0.561926 15 6 0 -0.610935 -0.674583 -1.411459 16 1 0 -0.043511 -1.380077 -2.018855 17 6 0 -0.611376 0.674740 -1.411368 18 1 0 -0.044412 1.380685 -2.018670 19 6 0 -1.566268 1.136214 -0.354888 20 6 0 -1.565512 -1.136824 -0.355029 21 8 0 -2.137453 -0.000532 0.252021 22 8 0 -1.922951 2.222911 0.061345 23 8 0 -1.921457 -2.223809 0.061083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482307 0.000000 3 C 2.546995 2.818681 0.000000 4 C 1.521968 2.546992 1.482307 0.000000 5 H 1.125519 2.119218 3.293268 2.167381 0.000000 6 H 1.125745 2.122734 3.296756 2.168699 1.801727 7 H 2.167388 3.293020 2.119197 1.125522 2.254159 8 H 2.168691 3.296996 2.122751 1.125742 2.886929 9 C 2.487981 1.342693 2.426109 2.897374 3.202115 10 H 3.496676 2.139314 3.394176 3.997006 4.122989 11 C 2.897380 2.426111 1.342693 2.487979 3.676880 12 H 3.997012 3.394177 2.139315 3.496675 4.749012 13 H 3.528363 3.920221 1.101593 2.192361 4.196140 14 H 2.192360 1.101593 3.920221 3.528361 2.507257 15 C 3.390067 3.195977 3.743997 3.680708 4.467175 16 H 3.169268 3.172028 4.224379 3.774721 4.119894 17 C 3.680470 3.744167 3.196156 3.390230 4.795516 18 H 3.774304 4.224445 3.172716 3.169550 4.816239 19 C 4.613124 4.308202 3.485712 4.221498 5.724701 20 C 4.221595 3.485899 4.307553 4.613131 5.258205 21 O 4.886006 4.178431 4.177783 4.885861 5.963097 22 O 5.473553 5.214385 3.827684 4.815695 6.547951 23 O 4.815886 3.827742 5.213514 5.473521 5.731710 6 7 8 9 10 6 H 0.000000 7 H 2.887196 0.000000 8 H 2.257564 1.801728 0.000000 9 C 3.217236 3.676589 3.690866 0.000000 10 H 4.140936 4.748666 4.765603 1.101039 0.000000 11 C 3.690594 3.201936 3.217403 1.448616 2.186533 12 H 4.765278 4.122833 4.141083 2.186532 2.463481 13 H 4.197621 2.507387 2.506789 3.439250 4.313326 14 H 2.506921 4.195860 4.197896 2.133987 2.496769 15 C 2.960549 4.795806 3.437334 3.330978 3.828908 16 H 2.436044 4.816773 3.488858 3.718079 4.276978 17 C 3.436473 4.467427 2.960978 3.612840 4.241255 18 H 3.487612 4.120382 2.436403 4.222391 5.010104 19 C 4.626759 5.258075 4.034583 3.698294 4.037747 20 C 4.034619 5.724635 4.627329 3.221834 3.270703 21 O 4.901474 5.962835 4.901627 3.494471 3.472467 22 O 5.612217 5.731456 4.632496 4.421925 4.713088 23 O 4.632879 6.547797 5.612853 3.619821 3.353552 11 12 13 14 15 11 C 0.000000 12 H 1.101039 0.000000 13 H 2.133988 2.496774 0.000000 14 H 3.439251 4.313324 5.021718 0.000000 15 C 3.612441 4.240692 4.449611 3.608834 0.000000 16 H 4.221857 5.009418 5.016215 3.360908 1.090239 17 C 3.331310 3.829245 3.608921 4.449808 1.349323 18 H 3.718869 4.277932 3.361707 5.016164 2.216704 19 C 3.222194 3.271044 3.738277 5.039431 2.303907 20 C 3.697417 4.036459 5.038567 3.738875 1.496974 21 O 3.494027 3.471628 4.669203 4.670284 2.356219 22 O 3.620645 3.354631 3.754223 6.036000 3.505140 23 O 4.420625 4.711208 6.034907 3.754844 2.507180 16 17 18 19 20 16 H 0.000000 17 C 2.216706 0.000000 18 H 2.760762 1.090239 0.000000 19 C 3.379245 1.496973 2.268034 0.000000 20 C 2.268034 2.303909 3.379245 2.273039 0.000000 21 O 3.382989 2.356219 3.382989 1.409533 1.409533 22 O 4.565200 2.507179 2.926553 1.217121 3.404255 23 O 2.926552 3.505141 4.565200 3.404255 1.217121 21 22 23 21 O 0.000000 22 O 2.241890 0.000000 23 O 2.241890 4.446720 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664291 0.7075421 0.5750044 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7326281236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.878314101834E-01 A.U. after 11 cycles Convg = 0.5998D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.23D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=7.64D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.39D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=9.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738031 -0.000003705 0.000374420 2 6 0.001241256 -0.000001670 0.000780391 3 6 0.001241590 0.000002234 0.000780805 4 6 0.000738282 0.000004297 0.000374550 5 1 0.000061544 0.000000210 -0.000019482 6 1 0.000016085 0.000003405 0.000053073 7 1 0.000061593 -0.000000132 -0.000019470 8 1 0.000016112 -0.000003392 0.000053068 9 6 0.001349620 0.000002232 0.000868634 10 1 0.000132668 0.000001037 0.000087239 11 6 0.001349764 -0.000001758 0.000868824 12 1 0.000132687 -0.000000998 0.000087263 13 1 0.000119207 -0.000001219 0.000077781 14 1 0.000119159 0.000001266 0.000077716 15 6 -0.001713148 -0.000005092 -0.001268724 16 1 -0.000191151 0.000005132 -0.000140085 17 6 -0.001713181 0.000004072 -0.001268836 18 1 -0.000191163 -0.000005252 -0.000140103 19 6 -0.000854382 -0.000001662 -0.000509626 20 6 -0.000854581 0.000001274 -0.000509671 21 8 -0.000483180 -0.000000045 -0.000085854 22 8 -0.000657945 -0.000019005 -0.000260748 23 8 -0.000658867 0.000018770 -0.000261163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713181 RMS 0.000581799 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.28176 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.643923 -0.759779 -0.444956 2 6 0 1.792843 -1.409069 0.580346 3 6 0 1.791458 1.409633 0.581719 4 6 0 2.643357 0.762177 -0.444062 5 1 0 3.698696 -1.125676 -0.302471 6 1 0 2.315580 -1.126976 -1.457245 7 1 0 3.697805 1.128700 -0.300768 8 1 0 2.315103 1.130307 -1.456038 9 6 0 1.066784 -0.724814 1.478852 10 1 0 0.450624 -1.232874 2.236789 11 6 0 1.066033 0.723792 1.479527 12 1 0 0.449281 1.230504 2.237883 13 1 0 1.797172 2.511149 0.571469 14 1 0 1.799694 -2.510569 0.569071 15 6 0 -0.624273 -0.674556 -1.421423 16 1 0 -0.060671 -1.380009 -2.032424 17 6 0 -0.624714 0.674706 -1.421332 18 1 0 -0.061573 1.380606 -2.032241 19 6 0 -1.572991 1.136201 -0.358864 20 6 0 -1.572236 -1.136814 -0.359005 21 8 0 -2.140377 -0.000533 0.251578 22 8 0 -1.926891 2.222863 0.059768 23 8 0 -1.925402 -2.223762 0.059504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482281 0.000000 3 C 2.546980 2.818703 0.000000 4 C 1.521957 2.546978 1.482281 0.000000 5 H 1.125490 2.119423 3.293500 2.167436 0.000000 6 H 1.125776 2.122406 3.296432 2.168611 1.801808 7 H 2.167443 3.293253 2.119402 1.125492 2.254377 8 H 2.168603 3.296672 2.122423 1.125774 2.886955 9 C 2.487896 1.342640 2.426081 2.897296 3.203243 10 H 3.496589 2.139252 3.394103 3.996907 4.124234 11 C 2.897302 2.426083 1.342639 2.487895 3.677903 12 H 3.996912 3.394103 2.139254 3.496588 4.750125 13 H 3.528326 3.920231 1.101579 2.192313 4.195959 14 H 2.192313 1.101578 3.920231 3.528324 2.506736 15 C 3.412017 3.223203 3.767251 3.700924 4.488165 16 H 3.196807 3.203580 4.248085 3.797844 4.146114 17 C 3.700683 3.767415 3.223386 3.412183 4.815091 18 H 3.797425 4.248147 3.204270 3.197094 4.838716 19 C 4.624340 4.323119 3.504137 4.233762 5.736720 20 C 4.233857 3.504321 4.322475 4.624351 5.271247 21 O 4.893991 4.190738 4.190094 4.893848 5.972244 22 O 5.481172 5.224783 3.841861 4.824377 6.556765 23 O 4.824569 3.841920 5.223918 5.481147 5.741716 6 7 8 9 10 6 H 0.000000 7 H 2.887223 0.000000 8 H 2.257283 1.801809 0.000000 9 C 3.215881 3.677613 3.689629 0.000000 10 H 4.139464 4.749780 4.764229 1.101020 0.000000 11 C 3.689355 3.203065 3.216050 1.448606 2.186484 12 H 4.763901 4.124079 4.139612 2.186483 2.463378 13 H 4.197664 2.506865 2.507143 3.439225 4.313257 14 H 2.507275 4.195679 4.197939 2.133958 2.496753 15 C 2.974677 4.815387 3.449443 3.357647 3.853522 16 H 2.457932 4.839255 3.504027 3.745597 4.302238 17 C 3.448576 4.488423 2.975113 3.637429 4.263457 18 H 3.502776 4.146610 2.458301 4.246617 5.031623 19 C 4.631349 5.271121 4.039938 3.716045 4.055237 20 C 4.039969 5.736661 4.631925 3.242204 3.292314 21 O 4.903520 5.971986 4.903677 3.509511 3.488984 22 O 5.614384 5.741462 4.635284 4.434489 4.725898 23 O 4.635666 6.556619 5.615028 3.635185 3.371636 11 12 13 14 15 11 C 0.000000 12 H 1.101020 0.000000 13 H 2.133959 2.496757 0.000000 14 H 3.439226 4.313255 5.021719 0.000000 15 C 3.637035 4.262897 4.470317 3.634366 0.000000 16 H 4.246085 5.030940 5.037157 3.392182 1.090244 17 C 3.357979 3.853860 3.634462 4.470507 1.349263 18 H 3.746387 4.303192 3.392987 5.037100 2.216624 19 C 3.242562 3.292655 3.756860 5.053216 2.303896 20 C 3.715174 4.053955 5.052359 3.757451 1.497014 21 O 3.509069 3.488150 4.681364 4.682439 2.356228 22 O 3.636004 3.372707 3.770092 6.045841 3.505108 23 O 4.433195 4.724025 6.044754 3.770710 2.507214 16 17 18 19 20 16 H 0.000000 17 C 2.216626 0.000000 18 H 2.760615 1.090244 0.000000 19 C 3.379234 1.497012 2.268107 0.000000 20 C 2.268107 2.303898 3.379235 2.273015 0.000000 21 O 3.383016 2.356228 3.383016 1.409514 1.409514 22 O 4.565165 2.507212 2.926655 1.217100 3.404200 23 O 2.926655 3.505109 4.565165 3.404200 1.217100 21 22 23 21 O 0.000000 22 O 2.241842 0.000000 23 O 2.241842 4.446625 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636342 0.7022229 0.5721712 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1696867913 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.881998696570E-01 A.U. after 11 cycles Convg = 0.5566D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=2.58D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.23D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=9.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000692248 -0.000003551 0.000350971 2 6 0.001172908 -0.000000137 0.000736682 3 6 0.001173169 0.000000656 0.000737017 4 6 0.000692546 0.000004082 0.000351135 5 1 0.000057528 0.000000392 -0.000018060 6 1 0.000015713 0.000002966 0.000049998 7 1 0.000057583 -0.000000328 -0.000018026 8 1 0.000015760 -0.000002947 0.000049990 9 6 0.001322000 0.000001787 0.000858109 10 1 0.000131437 0.000001049 0.000086740 11 6 0.001322088 -0.000001337 0.000858249 12 1 0.000131446 -0.000001010 0.000086756 13 1 0.000110600 -0.000000989 0.000071637 14 1 0.000110564 0.000001032 0.000071585 15 6 -0.001629148 -0.000005054 -0.001196997 16 1 -0.000182144 0.000004940 -0.000131724 17 6 -0.001629143 0.000004115 -0.001197059 18 1 -0.000182146 -0.000005052 -0.000131734 19 6 -0.000816616 -0.000002028 -0.000489182 20 6 -0.000816806 0.000001661 -0.000489251 21 8 -0.000461259 -0.000000034 -0.000092017 22 8 -0.000643747 -0.000016636 -0.000272210 23 8 -0.000644583 0.000016418 -0.000272610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629148 RMS 0.000556866 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.54059 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.649554 -0.759772 -0.442099 2 6 0 1.802379 -1.409072 0.586391 3 6 0 1.800996 1.409640 0.587766 4 6 0 2.648990 0.762174 -0.441204 5 1 0 3.704864 -1.125762 -0.304099 6 1 0 2.316796 -1.126857 -1.453014 7 1 0 3.703978 1.128791 -0.302391 8 1 0 2.316325 1.130191 -1.451808 9 6 0 1.077749 -0.724807 1.485971 10 1 0 0.463593 -1.232825 2.245531 11 6 0 1.076999 0.723788 1.486647 12 1 0 0.462251 1.230459 2.246627 13 1 0 1.807788 2.511144 0.578366 14 1 0 1.810307 -2.510559 0.575963 15 6 0 -0.637530 -0.674533 -1.431248 16 1 0 -0.077751 -1.379955 -2.045796 17 6 0 -0.637971 0.674675 -1.431158 18 1 0 -0.078653 1.380543 -2.045613 19 6 0 -1.579712 1.136188 -0.362851 20 6 0 -1.578959 -1.136804 -0.362993 21 8 0 -2.143301 -0.000533 0.251078 22 8 0 -1.930921 2.222822 0.058056 23 8 0 -1.929437 -2.223723 0.057789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482257 0.000000 3 C 2.546963 2.818713 0.000000 4 C 1.521946 2.546961 1.482257 0.000000 5 H 1.125466 2.119596 3.293692 2.167480 0.000000 6 H 1.125801 2.122132 3.296158 2.168536 1.801872 7 H 2.167487 3.293443 2.119575 1.125468 2.254554 8 H 2.168528 3.296400 2.122150 1.125799 2.886971 9 C 2.487819 1.342592 2.426050 2.897224 3.204192 10 H 3.496507 2.139196 3.394032 3.996814 4.125277 11 C 2.897229 2.426052 1.342591 2.487818 3.678761 12 H 3.996819 3.394033 2.139197 3.496506 4.751055 13 H 3.528287 3.920228 1.101564 2.192268 4.195799 14 H 2.192268 1.101564 3.920228 3.528285 2.506296 15 C 3.433744 3.250165 3.790331 3.720957 4.508931 16 H 3.224075 3.234833 4.271672 3.820804 4.172086 17 C 3.720711 3.790490 3.250352 3.433915 4.834465 18 H 3.820381 4.271730 3.235524 3.224367 4.861012 19 C 4.635475 4.337966 3.522447 4.245932 5.748619 20 C 4.246025 3.522628 4.337328 4.635491 5.284163 21 O 4.901877 4.202953 4.202312 4.901737 5.981254 22 O 5.488786 5.235201 3.856042 4.833046 6.565535 23 O 4.833238 3.856102 5.234342 5.488767 5.751681 6 7 8 9 10 6 H 0.000000 7 H 2.887241 0.000000 8 H 2.257049 1.801872 0.000000 9 C 3.214734 3.678470 3.688581 0.000000 10 H 4.138215 4.750709 4.763064 1.101001 0.000000 11 C 3.688304 3.204014 3.214904 1.448595 2.186437 12 H 4.762733 4.125122 4.138365 2.186436 2.463285 13 H 4.197695 2.506426 2.507438 3.439197 4.313189 14 H 2.507571 4.195517 4.197972 2.133931 2.496737 15 C 2.988831 4.834769 3.461605 3.384505 3.878514 16 H 2.479779 4.861558 3.519269 3.773298 4.327839 17 C 3.460729 4.509197 2.989278 3.662224 4.286029 18 H 3.518011 4.172589 2.480161 4.271048 5.053478 19 C 4.636011 5.284041 4.045363 3.734105 4.073202 20 C 4.045387 5.748567 4.636596 3.262898 3.314459 21 O 4.905609 5.981001 4.905774 3.524869 3.506036 22 O 5.616652 5.751427 4.638170 4.447421 4.739224 23 O 4.638549 6.565398 5.617305 3.650975 3.390381 11 12 13 14 15 11 C 0.000000 12 H 1.101000 0.000000 13 H 2.133932 2.496741 0.000000 14 H 3.439198 4.313188 5.021703 0.000000 15 C 3.661833 4.285473 4.490731 3.659480 0.000000 16 H 4.270519 5.052797 5.057878 3.422960 1.090248 17 C 3.384836 3.878851 3.659582 4.490915 1.349208 18 H 3.774085 4.328791 3.423768 5.057816 2.216557 19 C 3.263254 3.314796 3.775123 5.066790 2.303885 20 C 3.733240 4.071927 5.065938 3.775707 1.497048 21 O 3.524429 3.505204 4.693266 4.694337 2.356235 22 O 3.651788 3.391445 3.785736 6.055568 3.505075 23 O 4.446134 4.737357 6.054487 3.786352 2.507239 16 17 18 19 20 16 H 0.000000 17 C 2.216558 0.000000 18 H 2.760497 1.090248 0.000000 19 C 3.379225 1.497047 2.268166 0.000000 20 C 2.268166 2.303886 3.379226 2.272992 0.000000 21 O 3.383036 2.356235 3.383036 1.409495 1.409495 22 O 4.565132 2.507237 2.926731 1.217081 3.404151 23 O 2.926732 3.505076 4.565133 3.404151 1.217081 21 22 23 21 O 0.000000 22 O 2.241801 0.000000 23 O 2.241801 4.446545 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608644 0.6969469 0.5693377 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6099508632 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.885522016753E-01 A.U. after 11 cycles Convg = 0.5729D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.19D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-07 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=9.97D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649810 -0.000003431 0.000328962 2 6 0.001109420 0.000001139 0.000695860 3 6 0.001109612 -0.000000661 0.000696118 4 6 0.000650158 0.000003906 0.000329164 5 1 0.000053783 0.000000550 -0.000016875 6 1 0.000015233 0.000002594 0.000047168 7 1 0.000053846 -0.000000497 -0.000016819 8 1 0.000015300 -0.000002569 0.000047156 9 6 0.001290928 0.000001268 0.000842912 10 1 0.000129614 0.000001069 0.000085611 11 6 0.001290957 -0.000000838 0.000842999 12 1 0.000129611 -0.000001030 0.000085618 13 1 0.000102877 -0.000000817 0.000066148 14 1 0.000102855 0.000000859 0.000066110 15 6 -0.001547816 -0.000004976 -0.001127890 16 1 -0.000173289 0.000004750 -0.000123662 17 6 -0.001547792 0.000004110 -0.001127920 18 1 -0.000173287 -0.000004852 -0.000123668 19 6 -0.000780317 -0.000002353 -0.000468855 20 6 -0.000780512 0.000002019 -0.000468941 21 8 -0.000441164 -0.000000033 -0.000097441 22 8 -0.000629531 -0.000014508 -0.000280682 23 8 -0.000630294 0.000014300 -0.000281073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547816 RMS 0.000532648 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.79943 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.655089 -0.759764 -0.439300 2 6 0 1.811826 -1.409071 0.592365 3 6 0 1.810444 1.409643 0.593742 4 6 0 2.654528 0.762170 -0.438403 5 1 0 3.710919 -1.125830 -0.305699 6 1 0 2.318034 -1.126759 -1.448844 7 1 0 3.710039 1.128864 -0.303984 8 1 0 2.317572 1.130096 -1.447638 9 6 0 1.088936 -0.724798 1.493273 10 1 0 0.476927 -1.232782 2.254561 11 6 0 1.088185 0.723783 1.493950 12 1 0 0.475583 1.230419 2.255657 13 1 0 1.818136 2.511132 0.585039 14 1 0 1.820653 -2.510543 0.582632 15 6 0 -0.650704 -0.674512 -1.440933 16 1 0 -0.094738 -1.379913 -2.058961 17 6 0 -0.651144 0.674647 -1.440843 18 1 0 -0.095639 1.380492 -2.058778 19 6 0 -1.586433 1.136175 -0.366847 20 6 0 -1.585682 -1.136794 -0.366989 21 8 0 -2.146233 -0.000533 0.250520 22 8 0 -1.935042 2.222789 0.056215 23 8 0 -1.933563 -2.223691 0.055946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482236 0.000000 3 C 2.546945 2.818714 0.000000 4 C 1.521935 2.546942 1.482235 0.000000 5 H 1.125447 2.119740 3.293846 2.167514 0.000000 6 H 1.125820 2.121905 3.295928 2.168472 1.801919 7 H 2.167521 3.293595 2.119719 1.125449 2.254695 8 H 2.168464 3.296173 2.121923 1.125817 2.886978 9 C 2.487749 1.342548 2.426019 2.897158 3.204984 10 H 3.496430 2.139142 3.393964 3.996728 4.126145 11 C 2.897163 2.426021 1.342548 2.487748 3.679475 12 H 3.996732 3.393965 2.139144 3.496429 4.751827 13 H 3.528247 3.920215 1.101551 2.192226 4.195657 14 H 2.192226 1.101550 3.920215 3.528245 2.505927 15 C 3.455257 3.276877 3.813247 3.740813 4.529481 16 H 3.251067 3.265787 4.295134 3.843592 4.197799 17 C 3.740562 3.813402 3.277068 3.455433 4.853645 18 H 3.843165 4.295189 3.266477 3.251363 4.883117 19 C 4.646541 4.352761 3.540663 4.258022 5.760412 20 C 4.258112 3.540841 4.352128 4.646563 5.296967 21 O 4.909682 4.215100 4.214462 4.909546 5.990151 22 O 5.496405 5.245654 3.870247 4.841716 6.574276 23 O 4.841908 3.870309 5.244800 5.496392 5.761620 6 7 8 9 10 6 H 0.000000 7 H 2.887251 0.000000 8 H 2.256855 1.801919 0.000000 9 C 3.213769 3.679182 3.687701 0.000000 10 H 4.137164 4.751477 4.762084 1.100982 0.000000 11 C 3.687420 3.204805 3.213941 1.448582 2.186392 12 H 4.761748 4.125989 4.137316 2.186391 2.463202 13 H 4.197717 2.506058 2.507683 3.439167 4.313124 14 H 2.507816 4.195372 4.197997 2.133907 2.496722 15 C 3.002998 4.853957 3.473804 3.411515 3.903830 16 H 2.501560 4.883671 3.534558 3.801135 4.353725 17 C 3.472916 4.529755 3.003457 3.687189 4.308925 18 H 3.533292 4.198311 2.501955 4.295642 5.075621 19 C 4.640739 5.296851 4.050852 3.752448 4.091600 20 C 4.050866 5.760368 4.641334 3.283884 3.337079 21 O 4.907739 5.989903 4.907914 3.540524 3.523575 22 O 5.619015 5.761368 4.641150 4.460700 4.753029 23 O 4.641523 6.574148 5.619679 3.667163 3.409731 11 12 13 14 15 11 C 0.000000 12 H 1.100981 0.000000 13 H 2.133908 2.496726 0.000000 14 H 3.439167 4.313122 5.021676 0.000000 15 C 3.686800 4.308371 4.510882 3.684214 0.000000 16 H 4.295116 5.074942 5.078391 3.453268 1.090251 17 C 3.411845 3.904166 3.684321 4.511061 1.349159 18 H 3.801918 4.354672 3.454078 5.078325 2.216500 19 C 3.284238 3.337413 3.793110 5.080187 2.303874 20 C 3.751587 4.090329 5.079341 3.793690 1.497078 21 O 3.540086 3.522746 4.704953 4.706021 2.356240 22 O 3.667970 3.410785 3.801203 6.065212 3.505043 23 O 4.459419 4.751167 6.064135 3.801818 2.507255 16 17 18 19 20 16 H 0.000000 17 C 2.216501 0.000000 18 H 2.760406 1.090251 0.000000 19 C 3.379216 1.497077 2.268212 0.000000 20 C 2.268213 2.303875 3.379217 2.272969 0.000000 21 O 3.383050 2.356240 3.383050 1.409476 1.409477 22 O 4.565102 2.507254 2.926784 1.217062 3.404108 23 O 2.926785 3.505044 4.565102 3.404108 1.217062 21 22 23 21 O 0.000000 22 O 2.241766 0.000000 23 O 2.241767 4.446480 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581258 0.6917135 0.5665026 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0535135203 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.888888542528E-01 A.U. after 11 cycles Convg = 0.5513D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.17D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.99D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=7.57D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610555 -0.000003340 0.000308370 2 6 0.001050179 0.000002207 0.000657475 3 6 0.001050299 -0.000001764 0.000657659 4 6 0.000610950 0.000003763 0.000308612 5 1 0.000050297 0.000000683 -0.000015863 6 1 0.000014700 0.000002281 0.000044554 7 1 0.000050369 -0.000000643 -0.000015787 8 1 0.000014789 -0.000002249 0.000044538 9 6 0.001256805 0.000000721 0.000823622 10 1 0.000127255 0.000001092 0.000083925 11 6 0.001256782 -0.000000309 0.000823660 12 1 0.000127242 -0.000001052 0.000083926 13 1 0.000095918 -0.000000693 0.000061220 14 1 0.000095906 0.000000732 0.000061193 15 6 -0.001469024 -0.000004860 -0.001061291 16 1 -0.000164606 0.000004562 -0.000115901 17 6 -0.001468986 0.000004064 -0.001061296 18 1 -0.000164598 -0.000004656 -0.000115901 19 6 -0.000745364 -0.000002631 -0.000448653 20 6 -0.000745553 0.000002315 -0.000448756 21 8 -0.000422776 -0.000000031 -0.000102180 22 8 -0.000615218 -0.000012622 -0.000286372 23 8 -0.000615922 0.000012429 -0.000286756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469024 RMS 0.000509060 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.05827 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.660542 -0.759757 -0.436552 2 6 0 1.821200 -1.409066 0.598274 3 6 0 1.819818 1.409641 0.599653 4 6 0 2.659985 0.762167 -0.435653 5 1 0 3.716875 -1.125882 -0.307281 6 1 0 2.319291 -1.126679 -1.444728 7 1 0 3.716001 1.128920 -0.305556 8 1 0 2.318840 1.130019 -1.443522 9 6 0 1.100324 -0.724789 1.500734 10 1 0 0.490589 -1.232742 2.263837 11 6 0 1.099573 0.723778 1.501410 12 1 0 0.489243 1.230384 2.264933 13 1 0 1.828254 2.511117 0.591513 14 1 0 1.830771 -2.510523 0.589105 15 6 0 -0.663792 -0.674493 -1.450473 16 1 0 -0.111622 -1.379884 -2.071911 17 6 0 -0.664232 0.674621 -1.450384 18 1 0 -0.112522 1.380453 -2.071728 19 6 0 -1.593159 1.136163 -0.370849 20 6 0 -1.592409 -1.136785 -0.370992 21 8 0 -2.149180 -0.000533 0.249905 22 8 0 -1.939259 2.222762 0.054255 23 8 0 -1.937784 -2.223665 0.053984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482215 0.000000 3 C 2.546925 2.818708 0.000000 4 C 1.521924 2.546923 1.482215 0.000000 5 H 1.125432 2.119860 3.293969 2.167539 0.000000 6 H 1.125834 2.121719 3.295737 2.168419 1.801951 7 H 2.167546 3.293714 2.119839 1.125435 2.254803 8 H 2.168410 3.295987 2.121738 1.125831 2.886977 9 C 2.487686 1.342509 2.425987 2.897098 3.205640 10 H 3.496357 2.139093 3.393899 3.996647 4.126862 11 C 2.897102 2.425989 1.342509 2.487685 3.680065 12 H 3.996651 3.393900 2.139094 3.496357 4.752460 13 H 3.528206 3.920194 1.101537 2.192185 4.195531 14 H 2.192185 1.101537 3.920194 3.528204 2.505619 15 C 3.476565 3.303354 3.836008 3.760499 4.549823 16 H 3.277781 3.296443 4.318467 3.866203 4.223248 17 C 3.760242 3.836159 3.303545 3.476746 4.872637 18 H 3.865771 4.318519 3.297130 3.278081 4.905025 19 C 4.657553 4.367520 3.558803 4.270047 5.772118 20 C 4.270134 3.558980 4.366891 4.657581 5.309677 21 O 4.917426 4.227202 4.226567 4.917293 5.998956 22 O 5.504042 5.256156 3.884493 4.850401 6.583006 23 O 4.850593 3.884557 5.255306 5.504036 5.771551 6 7 8 9 10 6 H 0.000000 7 H 2.887254 0.000000 8 H 2.256698 1.801951 0.000000 9 C 3.212964 3.679768 3.686969 0.000000 10 H 4.136285 4.752106 4.761266 1.100963 0.000000 11 C 3.686683 3.205459 3.213140 1.448568 2.186350 12 H 4.760924 4.126703 4.136440 2.186349 2.463126 13 H 4.197731 2.505752 2.507882 3.439135 4.313060 14 H 2.508017 4.195242 4.198015 2.133885 2.496706 15 C 3.017166 4.872959 3.486031 3.438642 3.929420 16 H 2.523254 4.905589 3.549877 3.829066 4.379842 17 C 3.485129 4.550106 3.017641 3.712291 4.332099 18 H 3.548599 4.223769 2.523665 4.320362 5.098005 19 C 4.645528 5.309566 4.056402 3.771049 4.110387 20 C 4.056403 5.772081 4.646137 3.305134 3.360121 21 O 4.909910 5.998713 4.910096 3.556459 3.541559 22 O 5.621472 5.771301 4.644225 4.474306 4.767275 23 O 4.644589 6.582885 5.622150 3.683723 3.429632 11 12 13 14 15 11 C 0.000000 12 H 1.100963 0.000000 13 H 2.133886 2.496710 0.000000 14 H 3.439136 4.313059 5.021641 0.000000 15 C 3.711905 4.331546 4.530796 3.708602 0.000000 16 H 4.319839 5.097327 5.098708 3.483136 1.090253 17 C 3.438970 3.929752 3.708712 4.530971 1.349114 18 H 3.829845 4.380784 3.483944 5.098638 2.216452 19 C 3.305483 3.360449 3.810866 5.093439 2.303863 20 C 3.770193 4.109119 5.092596 3.811443 1.497105 21 O 3.556022 3.540730 4.716467 4.717533 2.356244 22 O 3.684523 3.430674 3.816535 6.074798 3.505012 23 O 4.473030 4.765418 6.073725 3.817152 2.507265 16 17 18 19 20 16 H 0.000000 17 C 2.216453 0.000000 18 H 2.760337 1.090253 0.000000 19 C 3.379209 1.497104 2.268248 0.000000 20 C 2.268249 2.303864 3.379209 2.272948 0.000000 21 O 3.383058 2.356244 3.383057 1.409459 1.409459 22 O 4.565073 2.507263 2.926816 1.217044 3.404070 23 O 2.926818 3.505013 4.565074 3.404070 1.217044 21 22 23 21 O 0.000000 22 O 2.241737 0.000000 23 O 2.241738 4.446427 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554240 0.6865213 0.5636641 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.5004195032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.892102259988E-01 A.U. after 11 cycles Convg = 0.5280D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574307 -0.000003265 0.000289142 2 6 0.000994662 0.000003102 0.000621181 3 6 0.000994721 -0.000002691 0.000621301 4 6 0.000574758 0.000003640 0.000289423 5 1 0.000047056 0.000000792 -0.000014966 6 1 0.000014163 0.000002017 0.000042130 7 1 0.000047138 -0.000000764 -0.000014869 8 1 0.000014271 -0.000001978 0.000042111 9 6 0.001220014 0.000000173 0.000800787 10 1 0.000124424 0.000001117 0.000081768 11 6 0.001219935 0.000000223 0.000800774 12 1 0.000124399 -0.000001078 0.000081759 13 1 0.000089614 -0.000000605 0.000056768 14 1 0.000089615 0.000000642 0.000056753 15 6 -0.001392681 -0.000004717 -0.000997124 16 1 -0.000156107 0.000004377 -0.000108435 17 6 -0.001392631 0.000003985 -0.000997111 18 1 -0.000156098 -0.000004463 -0.000108434 19 6 -0.000711673 -0.000002868 -0.000428582 20 6 -0.000711857 0.000002575 -0.000428696 21 8 -0.000405949 -0.000000029 -0.000106271 22 8 -0.000600714 -0.000010957 -0.000289515 23 8 -0.000601368 0.000010771 -0.000289894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392681 RMS 0.000486042 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.31711 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.665926 -0.759750 -0.433853 2 6 0 1.830515 -1.409058 0.604124 3 6 0 1.829134 1.409637 0.605503 4 6 0 2.665374 0.762163 -0.432951 5 1 0 3.722745 -1.125921 -0.308851 6 1 0 2.320566 -1.126614 -1.440659 7 1 0 3.721879 1.128961 -0.307114 8 1 0 2.320129 1.129959 -1.439453 9 6 0 1.111896 -0.724780 1.508327 10 1 0 0.504545 -1.232706 2.273321 11 6 0 1.111144 0.723772 1.509004 12 1 0 0.503196 1.230352 2.274415 13 1 0 1.838177 2.511098 0.597813 14 1 0 1.840695 -2.510500 0.595403 15 6 0 -0.676796 -0.674477 -1.459868 16 1 0 -0.128394 -1.379864 -2.084639 17 6 0 -0.677235 0.674598 -1.459778 18 1 0 -0.129294 1.380425 -2.084456 19 6 0 -1.599892 1.136151 -0.374854 20 6 0 -1.599144 -1.136777 -0.374998 21 8 0 -2.152152 -0.000534 0.249231 22 8 0 -1.943573 2.222740 0.052184 23 8 0 -1.942103 -2.223645 0.051910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482197 0.000000 3 C 2.546905 2.818696 0.000000 4 C 1.521914 2.546903 1.482196 0.000000 5 H 1.125421 2.119958 3.294064 2.167555 0.000000 6 H 1.125842 2.121570 3.295581 2.168375 1.801969 7 H 2.167563 3.293805 2.119937 1.125423 2.254882 8 H 2.168366 3.295836 2.121590 1.125839 2.886968 9 C 2.487629 1.342473 2.425955 2.897043 3.206179 10 H 3.496290 2.139046 3.393837 3.996572 4.127448 11 C 2.897046 2.425957 1.342473 2.487628 3.680546 12 H 3.996576 3.393837 2.139047 3.496290 4.752976 13 H 3.528165 3.920168 1.101525 2.192145 4.195419 14 H 2.192145 1.101524 3.920168 3.528163 2.505364 15 C 3.497680 3.329606 3.858623 3.780025 4.569967 16 H 3.304218 3.326803 4.341670 3.888636 4.248432 17 C 3.779762 3.858772 3.329799 3.497868 4.891454 18 H 3.888199 4.341719 3.327488 3.304525 4.926737 19 C 4.668525 4.382257 3.576886 4.282024 5.783752 20 C 4.282106 3.577063 4.381632 4.668559 5.322311 21 O 4.925129 4.239284 4.238650 4.925001 6.007692 22 O 5.511711 5.266719 3.898797 4.859118 6.591740 23 O 4.859309 3.898863 5.265874 5.511713 5.781491 6 7 8 9 10 6 H 0.000000 7 H 2.887251 0.000000 8 H 2.256574 1.801969 0.000000 9 C 3.212300 3.680244 3.686366 0.000000 10 H 4.135557 4.752615 4.760591 1.100944 0.000000 11 C 3.686074 3.205994 3.212480 1.448553 2.186310 12 H 4.760241 4.127286 4.135715 2.186309 2.463058 13 H 4.197739 2.505500 2.508042 3.439103 4.313000 14 H 2.508180 4.195124 4.198029 2.133864 2.496691 15 C 3.031332 4.891785 3.498280 3.465852 3.955235 16 H 2.544848 4.927311 3.565213 3.857053 4.406142 17 C 3.497362 4.570261 3.031825 3.737499 4.355507 18 H 3.563921 4.248965 2.545277 4.345173 5.120588 19 C 4.650380 5.322207 4.062016 3.789885 4.129524 20 C 4.062002 5.783723 4.651006 3.326619 3.383534 21 O 4.912127 6.007455 4.912328 3.572656 3.559948 22 O 5.624023 5.781245 4.647398 4.488220 4.781928 23 O 4.647750 6.591627 5.624717 3.700629 3.450031 11 12 13 14 15 11 C 0.000000 12 H 1.100944 0.000000 13 H 2.133865 2.496694 0.000000 14 H 3.439103 4.312999 5.021600 0.000000 15 C 3.737115 4.354953 4.550497 3.732678 0.000000 16 H 4.344653 5.119910 5.118841 3.512588 1.090254 17 C 3.466177 3.955563 3.732789 4.550669 1.349074 18 H 3.857827 4.407076 3.513393 5.118769 2.216413 19 C 3.326964 3.383855 3.828430 5.106575 2.303852 20 C 3.789032 4.128258 5.105735 3.829006 1.497128 21 O 3.572219 3.559118 4.727846 4.728911 2.356246 22 O 3.701422 3.451061 3.831774 6.084352 3.504981 23 O 4.486948 4.780074 6.083281 3.832392 2.507269 16 17 18 19 20 16 H 0.000000 17 C 2.216414 0.000000 18 H 2.760289 1.090254 0.000000 19 C 3.379202 1.497127 2.268274 0.000000 20 C 2.268275 2.303853 3.379202 2.272928 0.000000 21 O 3.383061 2.356246 3.383060 1.409442 1.409442 22 O 4.565046 2.507267 2.926831 1.217027 3.404037 23 O 2.926832 3.504982 4.565047 3.404037 1.217026 21 22 23 21 O 0.000000 22 O 2.241713 0.000000 23 O 2.241714 4.446385 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527641 0.6813690 0.5608205 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9506721231 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895166831707E-01 A.U. after 11 cycles Convg = 0.5559D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.89D-04 Max=7.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.36D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.06D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=8.43D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.66D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540895 -0.000003208 0.000271231 2 6 0.000942433 0.000003853 0.000586694 3 6 0.000942425 -0.000003471 0.000586750 4 6 0.000541403 0.000003539 0.000271553 5 1 0.000044050 0.000000882 -0.000014140 6 1 0.000013656 0.000001796 0.000039873 7 1 0.000044142 -0.000000865 -0.000014022 8 1 0.000013784 -0.000001750 0.000039849 9 6 0.001180928 -0.000000363 0.000774930 10 1 0.000121182 0.000001141 0.000079211 11 6 0.001180800 0.000000746 0.000774875 12 1 0.000121144 -0.000001100 0.000079194 13 1 0.000083874 -0.000000544 0.000052722 14 1 0.000083888 0.000000579 0.000052721 15 6 -0.001318743 -0.000004559 -0.000935351 16 1 -0.000147810 0.000004197 -0.000101270 17 6 -0.001318686 0.000003883 -0.000935318 18 1 -0.000147800 -0.000004276 -0.000101267 19 6 -0.000679147 -0.000003055 -0.000408681 20 6 -0.000679327 0.000002789 -0.000408797 21 8 -0.000390558 -0.000000029 -0.000109730 22 8 -0.000585962 -0.000009505 -0.000290324 23 8 -0.000586573 0.000009321 -0.000290703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318743 RMS 0.000463555 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.57595 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.671255 -0.759743 -0.431196 2 6 0 1.839787 -1.409048 0.609919 3 6 0 1.838405 1.409631 0.611299 4 6 0 2.670708 0.762160 -0.430290 5 1 0 3.728544 -1.125947 -0.310413 6 1 0 2.321864 -1.126563 -1.436631 7 1 0 3.727687 1.128988 -0.308660 8 1 0 2.321445 1.129914 -1.435425 9 6 0 1.123636 -0.724771 1.516031 10 1 0 0.518765 -1.232673 2.282976 11 6 0 1.122882 0.723767 1.516706 12 1 0 0.517411 1.230323 2.284067 13 1 0 1.847937 2.511078 0.603957 14 1 0 1.850458 -2.510476 0.601548 15 6 0 -0.689714 -0.674462 -1.469115 16 1 0 -0.145047 -1.379853 -2.097142 17 6 0 -0.690153 0.674576 -1.469025 18 1 0 -0.145946 1.380405 -2.096959 19 6 0 -1.606637 1.136140 -0.378859 20 6 0 -1.605891 -1.136768 -0.379004 21 8 0 -2.155158 -0.000534 0.248497 22 8 0 -1.947987 2.222724 0.050010 23 8 0 -1.946522 -2.223630 0.049733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482179 0.000000 3 C 2.546884 2.818679 0.000000 4 C 1.521904 2.546882 1.482179 0.000000 5 H 1.125413 2.120038 3.294136 2.167565 0.000000 6 H 1.125846 2.121452 3.295456 2.168338 1.801976 7 H 2.167572 3.293870 2.120016 1.125416 2.254936 8 H 2.168329 3.295717 2.121473 1.125843 2.886952 9 C 2.487577 1.342440 2.425924 2.896992 3.206616 10 H 3.496227 2.139001 3.393777 3.996502 4.127922 11 C 2.896995 2.425925 1.342440 2.487576 3.680935 12 H 3.996506 3.393778 2.139002 3.496227 4.753390 13 H 3.528125 3.920138 1.101512 2.192107 4.195319 14 H 2.192107 1.101512 3.920138 3.528123 2.505155 15 C 3.518616 3.355648 3.881102 3.799405 4.589927 16 H 3.330386 3.356873 4.364740 3.910894 4.273357 17 C 3.799135 3.881248 3.355839 3.518810 4.910107 18 H 3.910451 4.364787 3.357553 3.330699 4.948255 19 C 4.679474 4.396988 3.594931 4.293971 5.795333 20 C 4.294048 3.595108 4.396365 4.679515 5.334887 21 O 4.932813 4.251367 4.250734 4.932691 6.016385 22 O 5.519427 5.277357 3.913175 4.867883 6.600494 23 O 4.868071 3.913244 5.276515 5.519436 5.791458 6 7 8 9 10 6 H 0.000000 7 H 2.887242 0.000000 8 H 2.256478 1.801976 0.000000 9 C 3.211759 3.680625 3.685878 0.000000 10 H 4.134960 4.753020 4.760040 1.100926 0.000000 11 C 3.685577 3.206427 3.211944 1.448538 2.186272 12 H 4.759680 4.127756 4.135122 2.186271 2.462997 13 H 4.197742 2.505294 2.508167 3.439070 4.312942 14 H 2.508308 4.195017 4.198039 2.133845 2.496675 15 C 3.045497 4.910449 3.510553 3.493117 3.981232 16 H 2.566336 4.948840 3.580556 3.885062 4.432577 17 C 3.509615 4.590233 3.046011 3.762786 4.379109 18 H 3.579247 4.273904 2.566786 4.370045 5.143330 19 C 4.655301 5.334790 4.067702 3.808935 4.148973 20 C 4.067670 5.795313 4.655947 3.348315 3.407271 21 O 4.914400 6.016154 4.914619 3.589101 3.578706 22 O 5.626674 5.791216 4.650678 4.502423 4.796954 23 O 4.651016 6.600389 5.627387 3.717859 3.470880 11 12 13 14 15 11 C 0.000000 12 H 1.100926 0.000000 13 H 2.133845 2.496678 0.000000 14 H 3.439071 4.312941 5.021555 0.000000 15 C 3.762403 4.378553 4.570007 3.756470 0.000000 16 H 4.369526 5.142651 5.138800 3.541649 1.090255 17 C 3.493438 3.981553 3.756580 4.570179 1.349038 18 H 3.885830 4.433503 3.542448 5.138728 2.216381 19 C 3.348656 3.407583 3.845837 5.119621 2.303842 20 C 3.808085 4.147708 5.118781 3.846414 1.497148 21 O 3.588665 3.577873 4.739126 4.740191 2.356247 22 O 3.718644 3.471895 3.846953 6.093896 3.504951 23 O 4.501155 4.795102 6.092827 3.847575 2.507267 16 17 18 19 20 16 H 0.000000 17 C 2.216382 0.000000 18 H 2.760258 1.090255 0.000000 19 C 3.379196 1.497146 2.268292 0.000000 20 C 2.268293 2.303843 3.379196 2.272909 0.000000 21 O 3.383059 2.356246 3.383059 1.409425 1.409426 22 O 4.565021 2.507265 2.926829 1.217010 3.404008 23 O 2.926832 3.504952 4.565022 3.404008 1.217010 21 22 23 21 O 0.000000 22 O 2.241694 0.000000 23 O 2.241694 4.446354 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501510 0.6762549 0.5579702 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4042411013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.898085741953E-01 A.U. after 11 cycles Convg = 0.5619D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=9.99D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.41D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.70D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510154 -0.000003159 0.000254581 2 6 0.000893121 0.000004480 0.000553795 3 6 0.000893048 -0.000004124 0.000553788 4 6 0.000510724 0.000003450 0.000254946 5 1 0.000041268 0.000000951 -0.000013351 6 1 0.000013204 0.000001609 0.000037764 7 1 0.000041372 -0.000000947 -0.000013211 8 1 0.000013353 -0.000001555 0.000037734 9 6 0.001139918 -0.000000868 0.000746568 10 1 0.000117579 0.000001163 0.000076322 11 6 0.001139737 0.000001237 0.000746464 12 1 0.000117529 -0.000001121 0.000076297 13 1 0.000078620 -0.000000503 0.000049023 14 1 0.000078646 0.000000536 0.000049033 15 6 -0.001247193 -0.000004384 -0.000875948 16 1 -0.000139731 0.000004023 -0.000094407 17 6 -0.001247141 0.000003762 -0.000875917 18 1 -0.000139719 -0.000004095 -0.000094402 19 6 -0.000647743 -0.000003212 -0.000388986 20 6 -0.000647915 0.000002962 -0.000389106 21 8 -0.000376453 -0.000000029 -0.000112566 22 8 -0.000570905 -0.000008237 -0.000289021 23 8 -0.000571475 0.000008058 -0.000289399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247193 RMS 0.000441583 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.83479 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676544 -0.759737 -0.428576 2 6 0 1.849027 -1.409036 0.615662 3 6 0 1.847645 1.409623 0.617042 4 6 0 2.676004 0.762157 -0.427666 5 1 0 3.734288 -1.125964 -0.311964 6 1 0 2.323192 -1.126525 -1.432637 7 1 0 3.733440 1.129004 -0.310192 8 1 0 2.322795 1.129882 -1.431432 9 6 0 1.135527 -0.724761 1.523821 10 1 0 0.533218 -1.232644 2.292766 11 6 0 1.134772 0.723761 1.524495 12 1 0 0.531857 1.230298 2.293853 13 1 0 1.857563 2.511056 0.609964 14 1 0 1.860088 -2.510451 0.607557 15 6 0 -0.702547 -0.674448 -1.478214 16 1 0 -0.161578 -1.379849 -2.109417 17 6 0 -0.702986 0.674557 -1.478123 18 1 0 -0.162476 1.380393 -2.109233 19 6 0 -1.613399 1.136130 -0.382862 20 6 0 -1.612654 -1.136760 -0.383009 21 8 0 -2.158207 -0.000534 0.247704 22 8 0 -1.952505 2.222713 0.047741 23 8 0 -1.951044 -2.223620 0.047461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482163 0.000000 3 C 2.546863 2.818660 0.000000 4 C 1.521894 2.546861 1.482163 0.000000 5 H 1.125408 2.120101 3.294188 2.167568 0.000000 6 H 1.125847 2.121362 3.295356 2.168308 1.801972 7 H 2.167576 3.293913 2.120079 1.125410 2.254968 8 H 2.168299 3.295627 2.121383 1.125844 2.886929 9 C 2.487531 1.342411 2.425893 2.896946 3.206966 10 H 3.496168 2.138959 3.393721 3.996437 4.128299 11 C 2.896949 2.425894 1.342411 2.487530 3.681243 12 H 3.996441 3.393722 2.138960 3.496168 4.753716 13 H 3.528085 3.920105 1.101500 2.192070 4.195230 14 H 2.192070 1.101500 3.920105 3.528082 2.504985 15 C 3.539389 3.381489 3.903451 3.818651 4.609720 16 H 3.356293 3.386657 4.387677 3.932982 4.298031 17 C 3.818373 3.903597 3.381680 3.539591 4.928610 18 H 3.932531 4.387723 3.387332 3.356613 4.969584 19 C 4.690417 4.411725 3.612953 4.305907 5.806879 20 C 4.305978 3.613131 4.411104 4.690466 5.347425 21 O 4.940502 4.263472 4.262840 4.940386 6.025057 22 O 5.527204 5.288079 3.927640 4.876713 6.609284 23 O 4.876898 3.927714 5.287240 5.527221 5.801468 6 7 8 9 10 6 H 0.000000 7 H 2.887229 0.000000 8 H 2.256407 1.801971 0.000000 9 C 3.211325 3.680924 3.685488 0.000000 10 H 4.134477 4.753335 4.759597 1.100908 0.000000 11 C 3.685177 3.206770 3.211516 1.448523 2.186236 12 H 4.759225 4.128128 4.134644 2.186235 2.462943 13 H 4.197740 2.505129 2.508262 3.439038 4.312888 14 H 2.508408 4.194918 4.198047 2.133826 2.496659 15 C 3.059665 4.928966 3.522853 3.520407 4.007367 16 H 2.587718 4.970183 3.595904 3.913061 4.459106 17 C 3.521890 4.610039 3.060204 3.788125 4.402865 18 H 3.594574 4.298594 2.588192 4.394948 5.166193 19 C 4.660298 5.347338 4.073470 3.828179 4.168698 20 C 4.073415 5.806868 4.660968 3.370200 3.431287 21 O 4.916740 6.024833 4.916982 3.605782 3.597797 22 O 5.629431 5.801232 4.654075 4.516897 4.812322 23 O 4.654395 6.609187 5.630168 3.735390 3.492132 11 12 13 14 15 11 C 0.000000 12 H 1.100907 0.000000 13 H 2.133827 2.496661 0.000000 14 H 3.439038 4.312887 5.021508 0.000000 15 C 3.787742 4.402306 4.589345 3.780006 0.000000 16 H 4.394430 5.165511 5.158595 3.570342 1.090255 17 C 3.520723 4.007679 3.780112 4.589518 1.349005 18 H 3.913821 4.460021 3.571133 5.158524 2.216356 19 C 3.370534 3.431588 3.863121 5.132600 2.303831 20 C 3.827331 4.167431 5.131761 3.863701 1.497165 21 O 3.605344 3.596960 4.750340 4.751407 2.356246 22 O 3.736166 3.493130 3.862105 6.103449 3.504921 23 O 4.515633 4.810470 6.102381 3.862732 2.507261 16 17 18 19 20 16 H 0.000000 17 C 2.216356 0.000000 18 H 2.760242 1.090254 0.000000 19 C 3.379190 1.497164 2.268303 0.000000 20 C 2.268304 2.303832 3.379191 2.272891 0.000000 21 O 3.383054 2.356246 3.383053 1.409409 1.409410 22 O 4.564997 2.507259 2.926815 1.216994 3.403983 23 O 2.926817 3.504922 4.564998 3.403983 1.216994 21 22 23 21 O 0.000000 22 O 2.241679 0.000000 23 O 2.241679 4.446332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1475890 0.6711774 0.5551117 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8610691589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.900862415223E-01 A.U. after 11 cycles Convg = 0.5125D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-05 Max=2.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.98D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.39D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481919 -0.000003117 0.000239136 2 6 0.000846423 0.000004997 0.000522315 3 6 0.000846289 -0.000004663 0.000522254 4 6 0.000482558 0.000003368 0.000239550 5 1 0.000038701 0.000001004 -0.000012574 6 1 0.000012826 0.000001454 0.000035782 7 1 0.000038818 -0.000001010 -0.000012411 8 1 0.000012996 -0.000001390 0.000035746 9 6 0.001097330 -0.000001335 0.000716169 10 1 0.000113672 0.000001180 0.000073166 11 6 0.001097097 0.000001695 0.000716019 12 1 0.000113611 -0.000001137 0.000073135 13 1 0.000073789 -0.000000477 0.000045622 14 1 0.000073826 0.000000507 0.000045642 15 6 -0.001178062 -0.000004200 -0.000818944 16 1 -0.000131884 0.000003853 -0.000087846 17 6 -0.001178002 0.000003629 -0.000818899 18 1 -0.000131873 -0.000003919 -0.000087842 19 6 -0.000617405 -0.000003328 -0.000369541 20 6 -0.000617568 0.000003091 -0.000369671 21 8 -0.000363495 -0.000000025 -0.000114793 22 8 -0.000555516 -0.000007147 -0.000285820 23 8 -0.000556049 0.000006971 -0.000286195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178062 RMS 0.000420124 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.09364 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681809 -0.759731 -0.425986 2 6 0 1.858249 -1.409023 0.621357 3 6 0 1.856865 1.409614 0.622736 4 6 0 2.681277 0.762153 -0.425072 5 1 0 3.739992 -1.125971 -0.313502 6 1 0 2.324561 -1.126496 -1.428673 7 1 0 3.739156 1.129009 -0.311706 8 1 0 2.324190 1.129862 -1.427467 9 6 0 1.147556 -0.724752 1.531677 10 1 0 0.547875 -1.232617 2.302659 11 6 0 1.146798 0.723755 1.532349 12 1 0 0.546506 1.230277 2.303740 13 1 0 1.867080 2.511034 0.615848 14 1 0 1.869610 -2.510425 0.613444 15 6 0 -0.715298 -0.674436 -1.487163 16 1 0 -0.177982 -1.379852 -2.121462 17 6 0 -0.715736 0.674539 -1.487072 18 1 0 -0.178879 1.380388 -2.121277 19 6 0 -1.620181 1.136120 -0.386861 20 6 0 -1.619439 -1.136753 -0.387009 21 8 0 -2.161308 -0.000534 0.246850 22 8 0 -1.957128 2.222705 0.045386 23 8 0 -1.955671 -2.223613 0.045102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482147 0.000000 3 C 2.546842 2.818637 0.000000 4 C 1.521884 2.546841 1.482147 0.000000 5 H 1.125405 2.120150 3.294222 2.167566 0.000000 6 H 1.125844 2.121295 3.295280 2.168285 1.801958 7 H 2.167574 3.293937 2.120127 1.125408 2.254981 8 H 2.168275 3.295561 2.121317 1.125840 2.886901 9 C 2.487489 1.342384 2.425862 2.896904 3.207240 10 H 3.496112 2.138919 3.393668 3.996377 4.128593 11 C 2.896907 2.425863 1.342384 2.487488 3.681482 12 H 3.996380 3.393668 2.138920 3.496112 4.753968 13 H 3.528045 3.920071 1.101489 2.192034 4.195151 14 H 2.192034 1.101488 3.920070 3.528043 2.504850 15 C 3.560015 3.407143 3.925679 3.837779 4.629360 16 H 3.381951 3.416160 4.410481 3.954906 4.322465 17 C 3.837492 3.925825 3.407330 3.560226 4.946980 18 H 3.954447 4.410527 3.416828 3.382279 4.990735 19 C 4.701372 4.426481 3.630969 4.317853 5.818410 20 C 4.317916 3.631150 4.425862 4.701431 5.359946 21 O 4.948219 4.275621 4.274988 4.948111 6.033734 22 O 5.535057 5.298896 3.942207 4.885626 6.618128 23 O 4.885806 3.942285 5.298059 5.535084 5.811540 6 7 8 9 10 6 H 0.000000 7 H 2.887213 0.000000 8 H 2.256359 1.801958 0.000000 9 C 3.210983 3.681151 3.685185 0.000000 10 H 4.134091 4.753573 4.759248 1.100890 0.000000 11 C 3.684862 3.207037 3.211182 1.448507 2.186202 12 H 4.758862 4.128417 4.134265 2.186202 2.462894 13 H 4.197735 2.504998 2.508331 3.439006 4.312836 14 H 2.508482 4.194828 4.198053 2.133809 2.496642 15 C 3.073845 4.947350 3.535186 3.547697 4.033599 16 H 2.608997 4.991349 3.611254 3.941019 4.485688 17 C 3.534196 4.629696 3.074414 3.813491 4.426739 18 H 3.609900 4.323047 2.609500 4.419854 5.189140 19 C 4.665383 5.359869 4.079334 3.847597 4.188664 20 C 4.079253 5.818409 4.666080 3.392251 3.455540 21 O 4.919165 6.033517 4.919434 3.622686 3.617189 22 O 5.632305 5.811311 4.657605 4.531625 4.827999 23 O 4.657903 6.618039 5.633069 3.753200 3.513742 11 12 13 14 15 11 C 0.000000 12 H 1.100890 0.000000 13 H 2.133810 2.496645 0.000000 14 H 3.439006 4.312835 5.021459 0.000000 15 C 3.813108 4.426175 4.608530 3.803308 0.000000 16 H 4.419337 5.188455 5.178236 3.598686 1.090254 17 C 3.548007 4.033901 3.803409 4.608706 1.348975 18 H 3.941772 4.486590 3.599467 5.178168 2.216336 19 C 3.392578 3.455826 3.880310 5.145536 2.303821 20 C 3.846751 4.187395 5.144695 3.880894 1.497180 21 O 3.622246 3.616345 4.761517 4.762588 2.356245 22 O 3.753967 3.514721 3.877258 6.113030 3.504893 23 O 4.530364 4.826147 6.111960 3.877892 2.507252 16 17 18 19 20 16 H 0.000000 17 C 2.216337 0.000000 18 H 2.760239 1.090254 0.000000 19 C 3.379185 1.497179 2.268307 0.000000 20 C 2.268308 2.303822 3.379186 2.272873 0.000000 21 O 3.383046 2.356245 3.383045 1.409394 1.409394 22 O 4.564975 2.507250 2.926789 1.216979 3.403962 23 O 2.926792 3.504894 4.564976 3.403961 1.216979 21 22 23 21 O 0.000000 22 O 2.241667 0.000000 23 O 2.241667 4.446318 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450821 0.6661346 0.5522432 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3210773883 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.903500308410E-01 A.U. after 11 cycles Convg = 0.5410D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-05 Max=2.01D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.28D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=9.83D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.37D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456036 -0.000003075 0.000224839 2 6 0.000802097 0.000005414 0.000492133 3 6 0.000801907 -0.000005101 0.000492022 4 6 0.000456742 0.000003291 0.000225296 5 1 0.000036340 0.000001039 -0.000011790 6 1 0.000012532 0.000001323 0.000033914 7 1 0.000036471 -0.000001056 -0.000011601 8 1 0.000012726 -0.000001250 0.000033871 9 6 0.001053502 -0.000001756 0.000684179 10 1 0.000109511 0.000001195 0.000069805 11 6 0.001053220 0.000002106 0.000683988 12 1 0.000109439 -0.000001150 0.000069769 13 1 0.000069329 -0.000000459 0.000042483 14 1 0.000069375 0.000000489 0.000042511 15 6 -0.001111373 -0.000004009 -0.000764342 16 1 -0.000124288 0.000003689 -0.000081591 17 6 -0.001111320 0.000003486 -0.000764295 18 1 -0.000124278 -0.000003749 -0.000081586 19 6 -0.000588110 -0.000003404 -0.000350410 20 6 -0.000588266 0.000003187 -0.000350530 21 8 -0.000351542 -0.000000033 -0.000116425 22 8 -0.000539773 -0.000006213 -0.000280931 23 8 -0.000540274 0.000006040 -0.000281307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111373 RMS 0.000399187 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.35248 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687067 -0.759725 -0.423422 2 6 0 1.867463 -1.409009 0.627006 3 6 0 1.866077 1.409603 0.628382 4 6 0 2.686543 0.762150 -0.422502 5 1 0 3.745673 -1.125971 -0.315019 6 1 0 2.325985 -1.126477 -1.424732 7 1 0 3.744850 1.129004 -0.313196 8 1 0 2.325646 1.129852 -1.423526 9 6 0 1.159709 -0.724742 1.539578 10 1 0 0.562709 -1.232594 2.312623 11 6 0 1.158946 0.723750 1.540247 12 1 0 0.561330 1.230258 2.313697 13 1 0 1.876511 2.511011 0.621622 14 1 0 1.879048 -2.510398 0.619223 15 6 0 -0.727968 -0.674426 -1.495962 16 1 0 -0.194258 -1.379860 -2.133275 17 6 0 -0.728405 0.674522 -1.495870 18 1 0 -0.195154 1.380388 -2.133089 19 6 0 -1.626990 1.136110 -0.390853 20 6 0 -1.626249 -1.136746 -0.391002 21 8 0 -2.164472 -0.000535 0.245936 22 8 0 -1.961859 2.222701 0.042951 23 8 0 -1.960406 -2.223611 0.042664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482133 0.000000 3 C 2.546821 2.818613 0.000000 4 C 1.521875 2.546820 1.482133 0.000000 5 H 1.125405 2.120187 3.294242 2.167559 0.000000 6 H 1.125837 2.121248 3.295223 2.168267 1.801937 7 H 2.167568 3.293945 2.120163 1.125407 2.254976 8 H 2.168256 3.295516 2.121271 1.125834 2.886868 9 C 2.487451 1.342359 2.425833 2.896865 3.207449 10 H 3.496060 2.138881 3.393617 3.996321 4.128817 11 C 2.896868 2.425834 1.342359 2.487451 3.681663 12 H 3.996324 3.393618 2.138882 3.496060 4.754157 13 H 3.528006 3.920034 1.101478 2.191999 4.195081 14 H 2.191999 1.101477 3.920034 3.528004 2.504743 15 C 3.580514 3.432618 3.947794 3.856806 4.648869 16 H 3.407374 3.445387 4.433152 3.976678 4.346674 17 C 3.856508 3.947941 3.432802 3.580736 4.965235 18 H 3.976209 4.433198 3.446048 3.407712 5.011719 19 C 4.712360 4.441269 3.648993 4.329829 5.829946 20 C 4.329883 3.649177 4.440651 4.712428 5.372471 21 O 4.955990 4.287833 4.287199 4.955890 6.042441 22 O 5.543002 5.309816 3.956886 4.894639 6.627041 23 O 4.894813 3.956970 5.308981 5.543039 5.821691 6 7 8 9 10 6 H 0.000000 7 H 2.887193 0.000000 8 H 2.256329 1.801936 0.000000 9 C 3.210720 3.681318 3.684958 0.000000 10 H 4.133790 4.753744 4.758981 1.100872 0.000000 11 C 3.684620 3.207238 3.210928 1.448492 2.186171 12 H 4.758577 4.128633 4.133972 2.186170 2.462852 13 H 4.197727 2.504898 2.508376 3.438975 4.312787 14 H 2.508534 4.194743 4.198059 2.133793 2.496625 15 C 3.088050 4.965621 3.547565 3.574962 4.059891 16 H 2.630183 5.012350 3.626611 3.968911 4.512283 17 C 3.546541 4.649223 3.088654 3.838861 4.450695 18 H 3.625229 4.347278 2.630718 4.444739 5.212138 19 C 4.670570 5.372405 4.085313 3.867172 4.208838 20 C 4.085200 5.829955 4.671300 3.414447 3.479988 21 O 4.921695 6.042232 4.921995 3.639802 3.636850 22 O 5.635307 5.821471 4.661284 4.546591 4.843956 23 O 4.661556 6.626960 5.636103 3.771269 3.535666 11 12 13 14 15 11 C 0.000000 12 H 1.100872 0.000000 13 H 2.133793 2.496627 0.000000 14 H 3.438975 4.312787 5.021411 0.000000 15 C 3.838477 4.450124 4.627578 3.826400 0.000000 16 H 4.444221 5.211447 5.197732 3.626701 1.090253 17 C 3.575266 4.060179 3.826493 4.627758 1.348948 18 H 3.969655 4.513171 3.627470 5.197668 2.216321 19 C 3.414767 3.480258 3.897432 5.158448 2.303811 20 C 3.866327 4.207565 5.157603 3.898023 1.497192 21 O 3.639360 3.635998 4.772687 4.773763 2.356243 22 O 3.772025 3.536624 3.892437 6.122653 3.504865 23 O 4.545332 4.842101 6.121582 3.893080 2.507239 16 17 18 19 20 16 H 0.000000 17 C 2.216322 0.000000 18 H 2.760248 1.090253 0.000000 19 C 3.379181 1.497191 2.268306 0.000000 20 C 2.268307 2.303812 3.379181 2.272857 0.000000 21 O 3.383035 2.356242 3.383034 1.409379 1.409380 22 O 4.564955 2.507237 2.926754 1.216964 3.403944 23 O 2.926757 3.504866 4.564956 3.403943 1.216964 21 22 23 21 O 0.000000 22 O 2.241658 0.000000 23 O 2.241658 4.446311 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426340 0.6611248 0.5493633 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7841694940 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906002980481E-01 A.U. after 11 cycles Convg = 0.5551D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.65D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.71D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.98D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.22D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.89D-07 Max=9.76D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.34D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432345 -0.000003032 0.000211627 2 6 0.000759945 0.000005739 0.000463157 3 6 0.000759701 -0.000005444 0.000463001 4 6 0.000433134 0.000003213 0.000212142 5 1 0.000034177 0.000001061 -0.000010984 6 1 0.000012332 0.000001213 0.000032144 7 1 0.000034325 -0.000001090 -0.000010772 8 1 0.000012548 -0.000001128 0.000032093 9 6 0.001008766 -0.000002120 0.000651023 10 1 0.000105143 0.000001201 0.000066291 11 6 0.001008436 0.000002461 0.000650791 12 1 0.000105059 -0.000001156 0.000066249 13 1 0.000065191 -0.000000448 0.000039567 14 1 0.000065248 0.000000476 0.000039605 15 6 -0.001047182 -0.000003819 -0.000712166 16 1 -0.000116954 0.000003531 -0.000075643 17 6 -0.001047142 0.000003338 -0.000712127 18 1 -0.000116945 -0.000003587 -0.000075639 19 6 -0.000559840 -0.000003446 -0.000331635 20 6 -0.000559981 0.000003242 -0.000331761 21 8 -0.000340457 -0.000000032 -0.000117463 22 8 -0.000523687 -0.000005423 -0.000274566 23 8 -0.000524159 0.000005249 -0.000274934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047182 RMS 0.000378793 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.61132 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692334 -0.759719 -0.420875 2 6 0 1.876680 -1.408995 0.632608 3 6 0 1.875290 1.409592 0.633982 4 6 0 2.691821 0.762147 -0.419948 5 1 0 3.751348 -1.125966 -0.316509 6 1 0 2.327482 -1.126465 -1.420809 7 1 0 3.750539 1.128991 -0.314652 8 1 0 2.327180 1.129852 -1.419604 9 6 0 1.171970 -0.724732 1.547504 10 1 0 0.577692 -1.232572 2.322626 11 6 0 1.171203 0.723745 1.548170 12 1 0 0.576301 1.230241 2.323691 13 1 0 1.885877 2.510988 0.627295 14 1 0 1.888423 -2.510372 0.624903 15 6 0 -0.740559 -0.674416 -1.504611 16 1 0 -0.210404 -1.379872 -2.144857 17 6 0 -0.740995 0.674507 -1.504519 18 1 0 -0.211299 1.380393 -2.144670 19 6 0 -1.633829 1.136101 -0.394836 20 6 0 -1.633090 -1.136740 -0.394987 21 8 0 -2.167707 -0.000535 0.244961 22 8 0 -1.966698 2.222699 0.040445 23 8 0 -1.965249 -2.223611 0.040155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482119 0.000000 3 C 2.546801 2.818588 0.000000 4 C 1.521866 2.546799 1.482119 0.000000 5 H 1.125406 2.120214 3.294249 2.167548 0.000000 6 H 1.125828 2.121219 3.295183 2.168253 1.801908 7 H 2.167557 3.293937 2.120189 1.125409 2.254958 8 H 2.168242 3.295491 2.121243 1.125825 2.886829 9 C 2.487418 1.342336 2.425804 2.896830 3.207603 10 H 3.496012 2.138844 3.393569 3.996268 4.128981 11 C 2.896833 2.425805 1.342336 2.487417 3.681793 12 H 3.996271 3.393570 2.138845 3.496012 4.754292 13 H 3.527968 3.919998 1.101467 2.191965 4.195019 14 H 2.191966 1.101467 3.919997 3.527966 2.504661 15 C 3.600905 3.457925 3.969803 3.875750 4.668266 16 H 3.432579 3.474346 4.455691 3.998308 4.370675 17 C 3.875441 3.969951 3.458104 3.601139 4.983394 18 H 3.997829 4.455740 3.474999 3.432929 5.032552 19 C 4.723399 4.456100 3.667040 4.341857 5.841507 20 C 4.341902 3.667227 4.455481 4.723478 5.385020 21 O 4.963839 4.300127 4.299491 4.963749 6.051202 22 O 5.551055 5.320847 3.971688 4.903772 6.636039 23 O 4.903939 3.971778 5.320013 5.551103 5.831939 6 7 8 9 10 6 H 0.000000 7 H 2.887171 0.000000 8 H 2.256317 1.801907 0.000000 9 C 3.210527 3.681431 3.684795 0.000000 10 H 4.133562 4.753859 4.758785 1.100855 0.000000 11 C 3.684440 3.207382 3.210745 1.448477 2.186141 12 H 4.758360 4.128788 4.133753 2.186141 2.462814 13 H 4.197716 2.504824 2.508402 3.438944 4.312741 14 H 2.508568 4.194664 4.198064 2.133777 2.496607 15 C 3.102297 4.983798 3.560004 3.602180 4.086204 16 H 2.651288 5.033201 3.641983 3.996711 4.538854 17 C 3.558941 4.668642 3.102942 3.864214 4.474698 18 H 3.640567 4.371307 2.651861 4.469579 5.235153 19 C 4.675876 5.384969 4.091427 3.886887 4.229189 20 C 4.091277 5.841528 4.676645 3.436769 3.504591 21 O 4.924351 6.051002 4.924688 3.657119 3.656750 22 O 5.638453 5.831731 4.665131 4.561778 4.860161 23 O 4.665371 6.635967 5.639286 3.789575 3.557862 11 12 13 14 15 11 C 0.000000 12 H 1.100855 0.000000 13 H 2.133778 2.496610 0.000000 14 H 3.438944 4.312741 5.021362 0.000000 15 C 3.863827 4.474118 4.646503 3.849300 0.000000 16 H 4.469060 5.234455 5.217089 3.654405 1.090252 17 C 3.602476 4.086478 3.849383 4.646690 1.348923 18 H 3.997445 4.539726 3.655159 5.217032 2.216311 19 C 3.437080 3.504843 3.914511 5.171353 2.303802 20 C 3.886042 4.227909 5.170504 3.915111 1.497204 21 O 3.656673 3.655887 4.783876 4.784958 2.356240 22 O 3.790320 3.558796 3.907664 6.132333 3.504838 23 O 4.560521 4.858303 6.131259 3.908318 2.507224 16 17 18 19 20 16 H 0.000000 17 C 2.216311 0.000000 18 H 2.760266 1.090251 0.000000 19 C 3.379177 1.497203 2.268301 0.000000 20 C 2.268302 2.303803 3.379177 2.272841 0.000000 21 O 3.383022 2.356239 3.383021 1.409364 1.409365 22 O 4.564936 2.507222 2.926711 1.216950 3.403928 23 O 2.926714 3.504839 4.564937 3.403927 1.216950 21 22 23 21 O 0.000000 22 O 2.241651 0.000000 23 O 2.241651 4.446310 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402480 0.6561462 0.5464707 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2502366843 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.908374134816E-01 A.U. after 11 cycles Convg = 0.5423D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=3.01D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.04D-05 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.70D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.71D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410716 -0.000002982 0.000199445 2 6 0.000719804 0.000005979 0.000435328 3 6 0.000719509 -0.000005700 0.000435130 4 6 0.000411591 0.000003131 0.000200018 5 1 0.000032204 0.000001069 -0.000010151 6 1 0.000012222 0.000001118 0.000030461 7 1 0.000032370 -0.000001110 -0.000009913 8 1 0.000012464 -0.000001022 0.000030402 9 6 0.000963437 -0.000002433 0.000617085 10 1 0.000100613 0.000001203 0.000062676 11 6 0.000963058 0.000002766 0.000616811 12 1 0.000100517 -0.000001156 0.000062627 13 1 0.000061339 -0.000000441 0.000036851 14 1 0.000061407 0.000000467 0.000036898 15 6 -0.000985552 -0.000003628 -0.000662454 16 1 -0.000109896 0.000003378 -0.000070002 17 6 -0.000985511 0.000003187 -0.000662410 18 1 -0.000109891 -0.000003429 -0.000069999 19 6 -0.000532581 -0.000003462 -0.000313272 20 6 -0.000532711 0.000003268 -0.000313389 21 8 -0.000330115 -0.000000035 -0.000117923 22 8 -0.000507280 -0.000004752 -0.000266929 23 8 -0.000507715 0.000004582 -0.000267291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985552 RMS 0.000358965 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.87017 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.697630 -0.759713 -0.418339 2 6 0 1.885908 -1.408980 0.638165 3 6 0 1.884515 1.409581 0.639536 4 6 0 2.697129 0.762144 -0.417405 5 1 0 3.757033 -1.125955 -0.317959 6 1 0 2.329072 -1.126459 -1.416901 7 1 0 3.756241 1.128971 -0.316062 8 1 0 2.328813 1.129860 -1.415695 9 6 0 1.184326 -0.724723 1.555435 10 1 0 0.592797 -1.232553 2.332638 11 6 0 1.183555 0.723740 1.556097 12 1 0 0.591391 1.230228 2.333693 13 1 0 1.895196 2.510966 0.632877 14 1 0 1.897753 -2.510346 0.630494 15 6 0 -0.753075 -0.674408 -1.513110 16 1 0 -0.226421 -1.379889 -2.156209 17 6 0 -0.753511 0.674493 -1.513017 18 1 0 -0.227316 1.380402 -2.156021 19 6 0 -1.640703 1.136093 -0.398809 20 6 0 -1.639966 -1.136734 -0.398961 21 8 0 -2.171023 -0.000535 0.243925 22 8 0 -1.971648 2.222700 0.037876 23 8 0 -1.970203 -2.223613 0.037582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482107 0.000000 3 C 2.546781 2.818562 0.000000 4 C 1.521857 2.546779 1.482106 0.000000 5 H 1.125408 2.120232 3.294247 2.167534 0.000000 6 H 1.125817 2.121204 3.295157 2.168244 1.801873 7 H 2.167544 3.293917 2.120205 1.125412 2.254927 8 H 2.168232 3.295483 2.121230 1.125813 2.886787 9 C 2.487387 1.342315 2.425776 2.896798 3.207711 10 H 3.495966 2.138809 3.393524 3.996219 4.129094 11 C 2.896801 2.425777 1.342315 2.487387 3.681881 12 H 3.996222 3.393525 2.138810 3.495966 4.754382 13 H 3.527931 3.919960 1.101457 2.191933 4.194964 14 H 2.191933 1.101456 3.919960 3.527929 2.504600 15 C 3.621210 3.483075 3.991713 3.894632 4.687574 16 H 3.457583 3.503043 4.478100 4.019812 4.394491 17 C 3.894309 3.991864 3.483248 3.621459 5.001478 18 H 4.019321 4.478152 3.503686 3.457948 5.053250 19 C 4.734511 4.470984 3.685121 4.353960 5.853115 20 C 4.353993 3.685314 4.470364 4.734603 5.397617 21 O 4.971793 4.312521 4.311882 4.971714 6.060044 22 O 5.559233 5.331996 3.986621 4.913042 6.645140 23 O 4.913200 3.986718 5.331163 5.559294 5.842302 6 7 8 9 10 6 H 0.000000 7 H 2.887148 0.000000 8 H 2.256319 1.801872 0.000000 9 C 3.210391 3.681498 3.684689 0.000000 10 H 4.133394 4.753924 4.758650 1.100838 0.000000 11 C 3.684313 3.207477 3.210623 1.448463 2.186114 12 H 4.758200 4.128890 4.133596 2.186113 2.462781 13 H 4.197702 2.504773 2.508411 3.438914 4.312698 14 H 2.508586 4.194589 4.198071 2.133763 2.496590 15 C 3.116607 5.001903 3.572521 3.629328 4.112502 16 H 2.672330 5.053921 3.657379 4.024394 4.565367 17 C 3.571412 4.687976 3.117299 3.889526 4.498715 18 H 3.655923 4.395155 2.672948 4.494351 5.258154 19 C 4.681321 5.397583 4.097701 3.906724 4.249683 20 C 4.097507 5.853148 4.682136 3.459197 3.529312 21 O 4.927159 6.059854 4.927540 3.674626 3.676859 22 O 5.641758 5.842108 4.669168 4.577167 4.876585 23 O 4.669372 6.645077 5.642635 3.808097 3.580286 11 12 13 14 15 11 C 0.000000 12 H 1.100838 0.000000 13 H 2.133763 2.496592 0.000000 14 H 3.438914 4.312698 5.021313 0.000000 15 C 3.889136 4.498124 4.665319 3.872027 0.000000 16 H 4.493829 5.257447 5.236316 3.681815 1.090250 17 C 3.629616 4.112759 3.872098 4.665516 1.348901 18 H 4.025119 4.566221 3.682551 5.236268 2.216304 19 C 3.459498 3.529543 3.931569 5.184269 2.303793 20 C 3.905878 4.248395 5.183413 3.932180 1.497213 21 O 3.674175 3.675982 4.795107 4.796199 2.356236 22 O 3.808829 3.581193 3.922958 6.142083 3.504813 23 O 4.575911 4.874721 6.141003 3.923626 2.507206 16 17 18 19 20 16 H 0.000000 17 C 2.216304 0.000000 18 H 2.760292 1.090250 0.000000 19 C 3.379173 1.497212 2.268292 0.000000 20 C 2.268293 2.303794 3.379174 2.272827 0.000000 21 O 3.383007 2.356236 3.383006 1.409351 1.409351 22 O 4.564918 2.507204 2.926661 1.216936 3.403915 23 O 2.926665 3.504813 4.564919 3.403914 1.216936 21 22 23 21 O 0.000000 22 O 2.241647 0.000000 23 O 2.241647 4.446314 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379271 0.6511972 0.5435640 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7191605716 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.910617646733E-01 A.U. after 11 cycles Convg = 0.5419D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=3.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=7.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.63D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391003 -0.000002926 0.000188232 2 6 0.000681553 0.000006139 0.000408602 3 6 0.000681208 -0.000005873 0.000408364 4 6 0.000391975 0.000003044 0.000188870 5 1 0.000030414 0.000001066 -0.000009287 6 1 0.000012205 0.000001038 0.000028853 7 1 0.000030602 -0.000001119 -0.000009020 8 1 0.000012473 -0.000000927 0.000028786 9 6 0.000917807 -0.000002690 0.000582715 10 1 0.000095965 0.000001198 0.000059004 11 6 0.000917377 0.000003017 0.000582400 12 1 0.000095855 -0.000001149 0.000058951 13 1 0.000057745 -0.000000434 0.000034314 14 1 0.000057823 0.000000459 0.000034369 15 6 -0.000926518 -0.000003441 -0.000615205 16 1 -0.000103129 0.000003232 -0.000064669 17 6 -0.000926493 0.000003038 -0.000615165 18 1 -0.000103125 -0.000003279 -0.000064666 19 6 -0.000506323 -0.000003443 -0.000295375 20 6 -0.000506441 0.000003260 -0.000295487 21 8 -0.000320397 -0.000000037 -0.000117811 22 8 -0.000490589 -0.000004197 -0.000258213 23 8 -0.000490989 0.000004026 -0.000258564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926518 RMS 0.000339731 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.12901 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702972 -0.759708 -0.415807 2 6 0 1.895158 -1.408965 0.643676 3 6 0 1.893759 1.409569 0.645043 4 6 0 2.702485 0.762141 -0.414863 5 1 0 3.762747 -1.125941 -0.319356 6 1 0 2.330776 -1.126459 -1.413001 7 1 0 3.761975 1.128944 -0.317413 8 1 0 2.330569 1.129876 -1.411795 9 6 0 1.196764 -0.724714 1.563352 10 1 0 0.607996 -1.232536 2.342631 11 6 0 1.195986 0.723735 1.564010 12 1 0 0.606573 1.230216 2.343674 13 1 0 1.904484 2.510944 0.638375 14 1 0 1.907055 -2.510320 0.636001 15 6 0 -0.765520 -0.674400 -1.521459 16 1 0 -0.242310 -1.379909 -2.167332 17 6 0 -0.765955 0.674480 -1.521366 18 1 0 -0.243205 1.380415 -2.167143 19 6 0 -1.647618 1.136085 -0.402768 20 6 0 -1.646882 -1.136728 -0.402922 21 8 0 -2.174429 -0.000536 0.242829 22 8 0 -1.976709 2.222703 0.035252 23 8 0 -1.975268 -2.223618 0.034954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482094 0.000000 3 C 2.546761 2.818535 0.000000 4 C 1.521849 2.546759 1.482094 0.000000 5 H 1.125412 2.120241 3.294236 2.167517 0.000000 6 H 1.125803 2.121201 3.295143 2.168238 1.801833 7 H 2.167527 3.293885 2.120213 1.125416 2.254886 8 H 2.168225 3.295490 2.121229 1.125799 2.886739 9 C 2.487360 1.342295 2.425749 2.896769 3.207778 10 H 3.495922 2.138776 3.393481 3.996173 4.129164 11 C 2.896771 2.425750 1.342295 2.487359 3.681933 12 H 3.996176 3.393482 2.138776 3.495922 4.754434 13 H 3.527895 3.919923 1.101447 2.191901 4.194916 14 H 2.191901 1.101447 3.919923 3.527893 2.504558 15 C 3.641453 3.508076 4.013530 3.913472 4.706819 16 H 3.482409 3.531484 4.500381 4.041205 4.418144 17 C 3.913133 4.013686 3.508243 3.641718 5.019511 18 H 4.040700 4.500438 3.532118 3.482792 5.073834 19 C 4.745717 4.485931 3.703249 4.366163 5.864790 20 C 4.366181 3.703448 4.485310 4.745824 5.410285 21 O 4.979878 4.325031 4.324388 4.979812 6.068991 22 O 5.567552 5.343271 4.001694 4.922469 6.654361 23 O 4.922616 4.001799 5.342437 5.567627 5.852798 6 7 8 9 10 6 H 0.000000 7 H 2.887124 0.000000 8 H 2.256335 1.801831 0.000000 9 C 3.210306 3.681526 3.684632 0.000000 10 H 4.133280 4.753947 4.758567 1.100821 0.000000 11 C 3.684232 3.207530 3.210552 1.448449 2.186088 12 H 4.758088 4.128947 4.133495 2.186088 2.462753 13 H 4.197686 2.504741 2.508405 3.438885 4.312657 14 H 2.508590 4.194517 4.198078 2.133749 2.496572 15 C 3.131001 5.019959 3.585136 3.656385 4.138751 16 H 2.693330 5.074529 3.672814 4.051940 4.591787 17 C 3.583974 4.707249 3.131750 3.914780 4.522713 18 H 3.671311 4.418847 2.693999 4.519035 5.281110 19 C 4.686928 5.410271 4.104162 3.926667 4.270290 20 C 4.103917 5.864838 4.687796 3.481711 3.554113 21 O 4.930147 6.068813 4.930580 3.692312 3.697146 22 O 5.645241 5.852622 4.673421 4.592743 4.893197 23 O 4.673580 6.654307 5.646170 3.826814 3.602897 11 12 13 14 15 11 C 0.000000 12 H 1.100821 0.000000 13 H 2.133749 2.496574 0.000000 14 H 3.438885 4.312657 5.021265 0.000000 15 C 3.914385 4.522108 4.684039 3.894598 0.000000 16 H 4.518509 5.280391 5.255421 3.708945 1.090248 17 C 3.656664 4.138987 3.894654 4.684247 1.348880 18 H 4.052654 4.592619 3.709662 5.255384 2.216300 19 C 3.482001 3.554319 3.948626 5.197211 2.303784 20 C 3.925818 4.268990 5.196346 3.949251 1.497222 21 O 3.691855 3.696252 4.806404 4.807506 2.356232 22 O 3.827532 3.603774 3.938337 6.151913 3.504788 23 O 4.591487 4.891325 6.150826 3.939021 2.507188 16 17 18 19 20 16 H 0.000000 17 C 2.216300 0.000000 18 H 2.760324 1.090248 0.000000 19 C 3.379171 1.497221 2.268280 0.000000 20 C 2.268281 2.303785 3.379171 2.272813 0.000000 21 O 3.382991 2.356232 3.382989 1.409337 1.409338 22 O 4.564901 2.507186 2.926607 1.216923 3.403904 23 O 2.926611 3.504788 4.564902 3.403903 1.216923 21 22 23 21 O 0.000000 22 O 2.241645 0.000000 23 O 2.241645 4.446321 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356742 0.6462760 0.5406420 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1908151649 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912737579728E-01 A.U. after 11 cycles Convg = 0.5452D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.60D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.14D-05 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.26D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373081 -0.000002858 0.000177930 2 6 0.000645091 0.000006221 0.000382949 3 6 0.000644694 -0.000005967 0.000382674 4 6 0.000374159 0.000002948 0.000178640 5 1 0.000028801 0.000001049 -0.000008391 6 1 0.000012274 0.000000968 0.000027313 7 1 0.000029013 -0.000001116 -0.000008092 8 1 0.000012572 -0.000000842 0.000027234 9 6 0.000872151 -0.000002885 0.000548235 10 1 0.000091234 0.000001185 0.000055316 11 6 0.000871671 0.000003204 0.000547879 12 1 0.000091111 -0.000001134 0.000055257 13 1 0.000054381 -0.000000427 0.000031937 14 1 0.000054471 0.000000451 0.000032001 15 6 -0.000870138 -0.000003259 -0.000570430 16 1 -0.000096659 0.000003091 -0.000059640 17 6 -0.000870122 0.000002891 -0.000570398 18 1 -0.000096658 -0.000003134 -0.000059638 19 6 -0.000481066 -0.000003400 -0.000277986 20 6 -0.000481166 0.000003229 -0.000278092 21 8 -0.000311190 -0.000000042 -0.000117145 22 8 -0.000473669 -0.000003735 -0.000248609 23 8 -0.000474034 0.000003563 -0.000248946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872151 RMS 0.000321119 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.38785 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708380 -0.759702 -0.413271 2 6 0 1.904436 -1.408950 0.649142 3 6 0 1.903031 1.409557 0.650503 4 6 0 2.707910 0.762137 -0.412316 5 1 0 3.768509 -1.125924 -0.320685 6 1 0 2.332621 -1.126462 -1.409107 7 1 0 3.767761 1.128910 -0.318686 8 1 0 2.332475 1.129899 -1.407900 9 6 0 1.209269 -0.724705 1.571238 10 1 0 0.623262 -1.232521 2.352576 11 6 0 1.208483 0.723730 1.571890 12 1 0 0.621819 1.230207 2.353604 13 1 0 1.913757 2.510922 0.643793 14 1 0 1.916344 -2.510295 0.641432 15 6 0 -0.777897 -0.674393 -1.529660 16 1 0 -0.258074 -1.379931 -2.178227 17 6 0 -0.778332 0.674468 -1.529567 18 1 0 -0.258969 1.380431 -2.178038 19 6 0 -1.654578 1.136077 -0.406712 20 6 0 -1.653843 -1.136723 -0.406867 21 8 0 -2.177935 -0.000536 0.241673 22 8 0 -1.981882 2.222708 0.032580 23 8 0 -1.980445 -2.223624 0.032279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482083 0.000000 3 C 2.546741 2.818508 0.000000 4 C 1.521840 2.546740 1.482082 0.000000 5 H 1.125417 2.120245 3.294219 2.167497 0.000000 6 H 1.125787 2.121209 3.295138 2.168235 1.801788 7 H 2.167508 3.293844 2.120214 1.125421 2.254835 8 H 2.168221 3.295510 2.121239 1.125783 2.886688 9 C 2.487335 1.342277 2.425723 2.896742 3.207812 10 H 3.495881 2.138743 3.393441 3.996130 4.129197 11 C 2.896744 2.425724 1.342277 2.487334 3.681955 12 H 3.996133 3.393441 2.138744 3.495881 4.754454 13 H 3.527860 3.919886 1.101437 2.191870 4.194875 14 H 2.191870 1.101437 3.919886 3.527858 2.504530 15 C 3.661657 3.532939 4.035262 3.932293 4.726025 16 H 3.507079 3.559677 4.522536 4.062507 4.441662 17 C 3.931937 4.035423 3.533097 3.661943 5.037517 18 H 4.061986 4.522599 3.560300 3.507482 5.094326 19 C 4.757040 4.500951 3.721435 4.378489 5.876557 20 C 4.378490 3.721641 4.500326 4.757163 5.423048 21 O 4.988122 4.337673 4.337026 4.988071 6.078071 22 O 5.576030 5.354675 4.016914 4.932074 6.663718 23 O 4.932207 4.017028 5.353840 5.576120 5.863447 6 7 8 9 10 6 H 0.000000 7 H 2.887100 0.000000 8 H 2.256361 1.801786 0.000000 9 C 3.210262 3.681519 3.684618 0.000000 10 H 4.133209 4.753933 4.758531 1.100805 0.000000 11 C 3.684188 3.207546 3.210526 1.448436 2.186064 12 H 4.758017 4.128965 4.133439 2.186064 2.462728 13 H 4.197667 2.504727 2.508385 3.438857 4.312619 14 H 2.508584 4.194448 4.198088 2.133735 2.496554 15 C 3.145508 5.037993 3.597876 3.683331 4.164914 16 H 2.714313 5.095049 3.688305 4.079326 4.618079 17 C 3.596650 4.726491 3.146322 3.939954 4.546659 18 H 3.686747 4.442410 2.715043 4.543609 5.303990 19 C 4.692721 5.423058 4.110840 3.946696 4.290977 20 C 4.110534 5.876620 4.693653 3.504293 3.578954 21 O 4.933346 6.077907 4.933840 3.710163 3.717580 22 O 5.648923 5.863291 4.677915 4.608487 4.909965 23 O 4.678023 6.663673 5.649912 3.845703 3.625653 11 12 13 14 15 11 C 0.000000 12 H 1.100805 0.000000 13 H 2.133736 2.496556 0.000000 14 H 3.438857 4.312619 5.021218 0.000000 15 C 3.939552 4.546036 4.702673 3.917028 0.000000 16 H 4.543078 5.303256 5.274408 3.735812 1.090246 17 C 3.683599 4.165127 3.917066 4.702896 1.348861 18 H 4.080028 4.618889 3.736506 5.274386 2.216299 19 C 3.504571 3.579132 3.965700 5.210193 2.303776 20 C 3.945844 4.289662 5.209316 3.966342 1.497229 21 O 3.709699 3.716665 4.817786 4.818902 2.356228 22 O 3.846406 3.626495 3.953815 6.161833 3.504764 23 O 4.607230 4.908083 6.160738 3.954518 2.507168 16 17 18 19 20 16 H 0.000000 17 C 2.216299 0.000000 18 H 2.760362 1.090246 0.000000 19 C 3.379169 1.497228 2.268265 0.000000 20 C 2.268267 2.303777 3.379169 2.272800 0.000000 21 O 3.382973 2.356228 3.382972 1.409324 1.409325 22 O 4.564886 2.507166 2.926549 1.216911 3.403895 23 O 2.926553 3.504764 4.564887 3.403894 1.216911 21 22 23 21 O 0.000000 22 O 2.241644 0.000000 23 O 2.241644 4.446332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1334916 0.6413810 0.5377036 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6650709771 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.914738177223E-01 A.U. after 11 cycles Convg = 0.5479D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.02D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.18D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.90D-06 Max=4.92D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356822 -0.000002779 0.000168480 2 6 0.000610334 0.000006227 0.000358351 3 6 0.000609882 -0.000005984 0.000358040 4 6 0.000358021 0.000002836 0.000169273 5 1 0.000027357 0.000001023 -0.000007464 6 1 0.000012423 0.000000906 0.000025831 7 1 0.000027597 -0.000001104 -0.000007129 8 1 0.000012755 -0.000000761 0.000025740 9 6 0.000826726 -0.000003021 0.000513926 10 1 0.000086459 0.000001164 0.000051649 11 6 0.000826192 0.000003334 0.000513530 12 1 0.000086320 -0.000001111 0.000051585 13 1 0.000051227 -0.000000419 0.000029707 14 1 0.000051327 0.000000441 0.000029779 15 6 -0.000816437 -0.000003084 -0.000528124 16 1 -0.000090495 0.000002956 -0.000054914 17 6 -0.000816436 0.000002749 -0.000528098 18 1 -0.000090498 -0.000002996 -0.000054913 19 6 -0.000456805 -0.000003333 -0.000261143 20 6 -0.000456887 0.000003171 -0.000261241 21 8 -0.000302389 -0.000000047 -0.000115945 22 8 -0.000456583 -0.000003355 -0.000238299 23 8 -0.000456911 0.000003185 -0.000238619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826726 RMS 0.000303155 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.64670 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713875 -0.759697 -0.410723 2 6 0 1.913750 -1.408934 0.654559 3 6 0 1.912338 1.409546 0.655915 4 6 0 2.713425 0.762134 -0.409756 5 1 0 3.774340 -1.125906 -0.321928 6 1 0 2.334634 -1.126468 -1.405215 7 1 0 3.773619 1.128871 -0.319864 8 1 0 2.334560 1.129929 -1.404007 9 6 0 1.221826 -0.724696 1.579072 10 1 0 0.638566 -1.232507 2.362444 11 6 0 1.221032 0.723726 1.579718 12 1 0 0.637099 1.230199 2.363454 13 1 0 1.923028 2.510901 0.649136 14 1 0 1.925634 -2.510270 0.646790 15 6 0 -0.790212 -0.674387 -1.537714 16 1 0 -0.273717 -1.379955 -2.188897 17 6 0 -0.790647 0.674457 -1.537620 18 1 0 -0.274612 1.380449 -2.188708 19 6 0 -1.661588 1.136070 -0.410639 20 6 0 -1.660854 -1.136719 -0.410795 21 8 0 -2.181547 -0.000537 0.240460 22 8 0 -1.987168 2.222713 0.029868 23 8 0 -1.985735 -2.223631 0.029563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482072 0.000000 3 C 2.546722 2.818480 0.000000 4 C 1.521832 2.546721 1.482071 0.000000 5 H 1.125423 2.120242 3.294198 2.167475 0.000000 6 H 1.125770 2.121226 3.295141 2.168234 1.801739 7 H 2.167487 3.293792 2.120210 1.125427 2.254777 8 H 2.168220 3.295543 2.121258 1.125765 2.886633 9 C 2.487312 1.342261 2.425698 2.896717 3.207818 10 H 3.495842 2.138712 3.393402 3.996089 4.129200 11 C 2.896719 2.425699 1.342261 2.487311 3.681953 12 H 3.996092 3.393403 2.138713 3.495842 4.754449 13 H 3.527826 3.919850 1.101428 2.191840 4.194840 14 H 2.191840 1.101428 3.919849 3.527823 2.504514 15 C 3.681849 3.557671 4.056915 3.951121 4.745222 16 H 3.531618 3.587630 4.544569 4.083737 4.465073 17 C 3.950743 4.057084 3.557820 3.682158 5.055523 18 H 4.083198 4.544640 3.588241 3.532046 5.114752 19 C 4.768502 4.516052 3.739689 4.390965 5.888439 20 C 4.390946 3.739903 4.515422 4.768644 5.435931 21 O 4.996552 4.350462 4.349809 4.996519 6.087309 22 O 5.584684 5.366215 4.032286 4.941876 6.673228 23 O 4.941992 4.032410 5.365377 5.584792 5.874266 6 7 8 9 10 6 H 0.000000 7 H 2.887077 0.000000 8 H 2.256397 1.801737 0.000000 9 C 3.210254 3.681483 3.684640 0.000000 10 H 4.133176 4.753887 4.758535 1.100789 0.000000 11 C 3.684176 3.207531 3.210539 1.448422 2.186041 12 H 4.757980 4.128950 4.133424 2.186041 2.462707 13 H 4.197646 2.504727 2.508354 3.438830 4.312583 14 H 2.508568 4.194379 4.198099 2.133723 2.496536 15 C 3.160157 5.056031 3.610766 3.710146 4.190958 16 H 2.735307 5.115507 3.703873 4.106532 4.644212 17 C 3.609466 4.745729 3.161049 3.965028 4.570521 18 H 3.702250 4.465875 2.736109 4.568055 5.326764 19 C 4.698728 5.435970 4.117769 3.966796 4.311711 20 C 4.117390 5.888520 4.699734 3.526923 3.603799 21 O 4.936786 6.087161 4.937353 3.728169 3.738129 22 O 5.652826 5.874136 4.682682 4.624381 4.926858 23 O 4.682728 6.673194 5.653887 3.864742 3.648508 11 12 13 14 15 11 C 0.000000 12 H 1.100789 0.000000 13 H 2.133723 2.496538 0.000000 14 H 3.438830 4.312583 5.021173 0.000000 15 C 3.964619 4.569877 4.721233 3.939333 0.000000 16 H 4.567516 5.326011 5.293286 3.762430 1.090244 17 C 3.710401 4.191144 3.939348 4.721474 1.348844 18 H 4.107221 4.644994 3.763097 5.293281 2.216300 19 C 3.527186 3.603944 3.982808 5.223228 2.303768 20 C 3.965938 4.310377 5.222336 3.983470 1.497236 21 O 3.727696 3.737189 4.829273 4.830404 2.356224 22 O 3.865429 3.649313 3.969405 6.171851 3.504741 23 O 4.623121 4.924962 6.170745 3.970130 2.507148 16 17 18 19 20 16 H 0.000000 17 C 2.216300 0.000000 18 H 2.760404 1.090244 0.000000 19 C 3.379167 1.497235 2.268249 0.000000 20 C 2.268251 2.303769 3.379167 2.272788 0.000000 21 O 3.382955 2.356223 3.382954 1.409312 1.409313 22 O 4.564872 2.507146 2.926489 1.216899 3.403887 23 O 2.926493 3.504742 4.564872 3.403886 1.216899 21 22 23 21 O 0.000000 22 O 2.241645 0.000000 23 O 2.241645 4.446345 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313819 0.6365108 0.5347478 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1417972479 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.916623852416E-01 A.U. after 11 cycles Convg = 0.5501D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.53D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.21D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=9.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342106 -0.000002684 0.000159824 2 6 0.000577211 0.000006161 0.000334796 3 6 0.000576710 -0.000005928 0.000334453 4 6 0.000343446 0.000002713 0.000160711 5 1 0.000026077 0.000000987 -0.000006510 6 1 0.000012646 0.000000850 0.000024400 7 1 0.000026348 -0.000001083 -0.000006137 8 1 0.000013014 -0.000000685 0.000024295 9 6 0.000781768 -0.000003102 0.000480043 10 1 0.000081668 0.000001136 0.000048031 11 6 0.000781171 0.000003409 0.000479599 12 1 0.000081514 -0.000001080 0.000047962 13 1 0.000048264 -0.000000408 0.000027611 14 1 0.000048375 0.000000429 0.000027690 15 6 -0.000765441 -0.000002917 -0.000488269 16 1 -0.000084642 0.000002827 -0.000050485 17 6 -0.000765449 0.000002612 -0.000488245 18 1 -0.000084648 -0.000002863 -0.000050484 19 6 -0.000433535 -0.000003246 -0.000244883 20 6 -0.000433600 0.000003090 -0.000244972 21 8 -0.000293902 -0.000000047 -0.000114226 22 8 -0.000439410 -0.000003047 -0.000227452 23 8 -0.000439692 0.000002876 -0.000227753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781768 RMS 0.000285865 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.90554 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719478 -0.759692 -0.408156 2 6 0 1.923106 -1.408919 0.659927 3 6 0 1.921687 1.409534 0.661276 4 6 0 2.719052 0.762131 -0.407173 5 1 0 3.780258 -1.125887 -0.323066 6 1 0 2.336845 -1.126475 -1.401322 7 1 0 3.779571 1.128825 -0.320925 8 1 0 2.336857 1.129965 -1.400113 9 6 0 1.234420 -0.724687 1.586837 10 1 0 0.653878 -1.232495 2.372205 11 6 0 1.233616 0.723723 1.587474 12 1 0 0.652383 1.230193 2.373196 13 1 0 1.932309 2.510881 0.654406 14 1 0 1.934937 -2.510246 0.652078 15 6 0 -0.802469 -0.674382 -1.545621 16 1 0 -0.289242 -1.379981 -2.199345 17 6 0 -0.802905 0.674447 -1.545527 18 1 0 -0.290138 1.380468 -2.199156 19 6 0 -1.668653 1.136063 -0.414545 20 6 0 -1.667920 -1.136714 -0.414703 21 8 0 -2.185275 -0.000537 0.239190 22 8 0 -1.992567 2.222719 0.027124 23 8 0 -1.991136 -2.223640 0.026815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482061 0.000000 3 C 2.546703 2.818453 0.000000 4 C 1.521824 2.546702 1.482061 0.000000 5 H 1.125430 2.120235 3.294173 2.167451 0.000000 6 H 1.125751 2.121250 3.295149 2.168236 1.801687 7 H 2.167465 3.293733 2.120200 1.125434 2.254713 8 H 2.168221 3.295586 2.121285 1.125746 2.886573 9 C 2.487291 1.342245 2.425674 2.896694 3.207800 10 H 3.495805 2.138682 3.393366 3.996050 4.129177 11 C 2.896696 2.425675 1.342246 2.487291 3.681930 12 H 3.996054 3.393367 2.138683 3.495805 4.754424 13 H 3.527793 3.919814 1.101419 2.191811 4.194812 14 H 2.191812 1.101419 3.919813 3.527790 2.504509 15 C 3.702056 3.582283 4.078496 3.969981 4.764440 16 H 3.556053 3.615351 4.566482 4.104919 4.488409 17 C 3.969578 4.078674 3.582420 3.702394 5.073559 18 H 4.104359 4.566562 3.615949 3.556511 5.135140 19 C 4.780128 4.531242 3.758021 4.403616 5.900459 20 C 4.403573 3.758244 4.530606 4.780293 5.448960 21 O 5.005195 4.363411 4.362751 5.005185 6.096731 22 O 5.593533 5.377893 4.047815 4.951897 6.682911 23 O 4.951993 4.047950 5.377051 5.593662 5.885276 6 7 8 9 10 6 H 0.000000 7 H 2.887056 0.000000 8 H 2.256440 1.801685 0.000000 9 C 3.210275 3.681420 3.684694 0.000000 10 H 4.133174 4.753812 4.758573 1.100773 0.000000 11 C 3.684189 3.207489 3.210584 1.448410 2.186020 12 H 4.757970 4.128906 4.133444 2.186020 2.462688 13 H 4.197621 2.504740 2.508313 3.438804 4.312549 14 H 2.508546 4.194311 4.198114 2.133710 2.496518 15 C 3.174981 5.074103 3.623839 3.736809 4.216847 16 H 2.756345 5.135933 3.719543 4.133537 4.670150 17 C 3.622450 4.764997 3.175965 3.989984 4.594265 18 H 3.717842 4.489277 2.757232 4.592352 5.349401 19 C 4.704978 5.449033 4.124984 3.986948 4.332458 20 C 4.124520 5.900561 4.706072 3.549579 3.628606 21 O 4.940505 6.096603 4.941157 3.746313 3.758759 22 O 5.656975 5.885177 4.687753 4.640404 4.943843 23 O 4.687725 6.682889 5.658120 3.883908 3.671420 11 12 13 14 15 11 C 0.000000 12 H 1.100773 0.000000 13 H 2.133711 2.496520 0.000000 14 H 3.438804 4.312549 5.021128 0.000000 15 C 3.989564 4.593596 4.739729 3.961524 0.000000 16 H 4.591804 5.348626 5.312060 3.788811 1.090242 17 C 3.737050 4.217002 3.961514 4.739991 1.348829 18 H 4.134212 4.670902 3.789449 5.312076 2.216303 19 C 3.549826 3.628714 3.999964 5.236326 2.303761 20 C 3.986082 4.331101 5.235417 4.000649 1.497241 21 O 3.745829 3.757790 4.840881 4.842031 2.356219 22 O 3.884577 3.672182 3.985119 6.181975 3.504719 23 O 4.639141 4.941929 6.180856 3.985869 2.507127 16 17 18 19 20 16 H 0.000000 17 C 2.216303 0.000000 18 H 2.760449 1.090242 0.000000 19 C 3.379166 1.497240 2.268231 0.000000 20 C 2.268233 2.303762 3.379166 2.272777 0.000000 21 O 3.382937 2.356218 3.382935 1.409300 1.409301 22 O 4.564858 2.507125 2.926427 1.216887 3.403880 23 O 2.926431 3.504720 4.564859 3.403879 1.216887 21 22 23 21 O 0.000000 22 O 2.241647 0.000000 23 O 2.241646 4.446359 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293472 0.6316640 0.5317738 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6208650191 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.918399168674E-01 A.U. after 11 cycles Convg = 0.4996D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.38D-07 Max=8.94D-06 LinEq1: Iter= 8 NonCon= 10 RMS=1.03D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328824 -0.000002574 0.000151910 2 6 0.000545672 0.000006025 0.000312274 3 6 0.000545112 -0.000005800 0.000311896 4 6 0.000330321 0.000002572 0.000152901 5 1 0.000024953 0.000000941 -0.000005537 6 1 0.000012931 0.000000798 0.000023014 7 1 0.000025260 -0.000001053 -0.000005117 8 1 0.000013341 -0.000000610 0.000022894 9 6 0.000737479 -0.000003121 0.000446799 10 1 0.000076893 0.000001098 0.000044491 11 6 0.000736821 0.000003422 0.000446309 12 1 0.000076722 -0.000001039 0.000044417 13 1 0.000045477 -0.000000394 0.000025639 14 1 0.000045599 0.000000415 0.000025726 15 6 -0.000717145 -0.000002759 -0.000450823 16 1 -0.000079102 0.000002704 -0.000046345 17 6 -0.000717172 0.000002482 -0.000450812 18 1 -0.000079112 -0.000002737 -0.000046347 19 6 -0.000411251 -0.000003141 -0.000229232 20 6 -0.000411293 0.000002992 -0.000229311 21 8 -0.000285644 -0.000000049 -0.000112016 22 8 -0.000422224 -0.000002799 -0.000216225 23 8 -0.000422463 0.000002628 -0.000216506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737479 RMS 0.000269270 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.16438 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725212 -0.759688 -0.405561 2 6 0 1.932512 -1.408904 0.665243 3 6 0 1.931084 1.409522 0.666584 4 6 0 2.724814 0.762128 -0.404559 5 1 0 3.786287 -1.125869 -0.324079 6 1 0 2.339288 -1.126483 -1.397425 7 1 0 3.785639 1.128774 -0.321845 8 1 0 2.339402 1.130008 -1.396214 9 6 0 1.247035 -0.724678 1.594513 10 1 0 0.669169 -1.232483 2.381832 11 6 0 1.246218 0.723719 1.595141 12 1 0 0.667640 1.230189 2.382798 13 1 0 1.941611 2.510861 0.659604 14 1 0 1.944265 -2.510223 0.657297 15 6 0 -0.814676 -0.674377 -1.553382 16 1 0 -0.304656 -1.380008 -2.209575 17 6 0 -0.815112 0.674437 -1.553289 18 1 0 -0.305554 1.380490 -2.209386 19 6 0 -1.675777 1.136056 -0.418428 20 6 0 -1.675045 -1.136711 -0.418588 21 8 0 -2.189125 -0.000538 0.237867 22 8 0 -1.998078 2.222726 0.024356 23 8 0 -1.996651 -2.223649 0.024044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482051 0.000000 3 C 2.546685 2.818427 0.000000 4 C 1.521817 2.546684 1.482050 0.000000 5 H 1.125437 2.120224 3.294146 2.167426 0.000000 6 H 1.125731 2.121280 3.295161 2.168241 1.801633 7 H 2.167441 3.293664 2.120185 1.125442 2.254643 8 H 2.168223 3.295639 2.121318 1.125725 2.886508 9 C 2.487272 1.342231 2.425652 2.896672 3.207764 10 H 3.495770 2.138654 3.393332 3.996014 4.129134 11 C 2.896675 2.425653 1.342231 2.487272 3.681892 12 H 3.996017 3.393333 2.138654 3.495770 4.754382 13 H 3.527760 3.919779 1.101411 2.191783 4.194790 14 H 2.191784 1.101410 3.919778 3.527758 2.504512 15 C 3.722308 3.606781 4.100010 3.988901 4.783711 16 H 3.580413 3.642847 4.588278 4.126077 4.511707 17 C 3.988469 4.100199 3.606907 3.722680 5.091654 18 H 4.125492 4.588371 3.643432 3.580908 5.155520 19 C 4.791943 4.546528 3.776438 4.416471 5.912644 20 C 4.416399 3.776672 4.545884 4.792134 5.462161 21 O 5.014082 4.376533 4.375864 5.014097 6.106366 22 O 5.602597 5.389714 4.063504 4.962159 6.692786 23 O 4.962230 4.063652 5.388867 5.602749 5.896498 6 7 8 9 10 6 H 0.000000 7 H 2.887038 0.000000 8 H 2.256491 1.801630 0.000000 9 C 3.210320 3.681333 3.684776 0.000000 10 H 4.133197 4.753713 4.758643 1.100758 0.000000 11 C 3.684223 3.207422 3.210658 1.448398 2.186000 12 H 4.757982 4.128837 4.133493 2.186000 2.462673 13 H 4.197593 2.504764 2.508263 3.438779 4.312517 14 H 2.508517 4.194242 4.198133 2.133699 2.496500 15 C 3.190017 5.092242 3.637130 3.763300 4.242545 16 H 2.777462 5.156357 3.735341 4.160322 4.695862 17 C 3.635635 4.784327 3.191109 4.014801 4.617858 18 H 3.733548 4.512652 2.778450 4.616482 5.371871 19 C 4.711503 5.462275 4.132526 4.007131 4.353184 20 C 4.131960 5.912770 4.712701 3.572240 3.653336 21 O 4.944538 6.106261 4.945292 3.764580 3.779433 22 O 5.661396 5.896437 4.693164 4.656538 4.960884 23 O 4.693049 6.692775 5.662641 3.903176 3.694343 11 12 13 14 15 11 C 0.000000 12 H 1.100758 0.000000 13 H 2.133700 2.496501 0.000000 14 H 3.438779 4.312517 5.021085 0.000000 15 C 4.014369 4.617158 4.758168 3.983615 0.000000 16 H 4.615922 5.371068 5.330737 3.814969 1.090240 17 C 3.763525 4.242664 3.983575 4.758457 1.348814 18 H 4.160982 4.696579 3.815573 5.330779 2.216308 19 C 3.572470 3.653401 4.017181 5.249499 2.303754 20 C 4.006256 4.351799 5.248569 4.017894 1.497246 21 O 3.764084 3.778429 4.852625 4.853798 2.356214 22 O 3.903825 3.695055 4.000964 6.192212 3.504698 23 O 4.655268 4.958948 6.191076 4.001744 2.507106 16 17 18 19 20 16 H 0.000000 17 C 2.216308 0.000000 18 H 2.760497 1.090240 0.000000 19 C 3.379165 1.497246 2.268212 0.000000 20 C 2.268214 2.303755 3.379166 2.272767 0.000000 21 O 3.382918 2.356213 3.382916 1.409289 1.409290 22 O 4.564846 2.507104 2.926363 1.216876 3.403875 23 O 2.926368 3.504698 4.564847 3.403874 1.216876 21 22 23 21 O 0.000000 22 O 2.241649 0.000000 23 O 2.241649 4.446375 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1273894 0.6268393 0.5287807 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.1021503280 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920068815148E-01 A.U. after 11 cycles Convg = 0.5265D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.27D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.95D-06 Max=4.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.40D-07 Max=8.12D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.94D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316862 -0.000002448 0.000144678 2 6 0.000515663 0.000005821 0.000290774 3 6 0.000515046 -0.000005603 0.000290365 4 6 0.000318545 0.000002414 0.000145791 5 1 0.000023976 0.000000885 -0.000004546 6 1 0.000013269 0.000000750 0.000021668 7 1 0.000024325 -0.000001016 -0.000004076 8 1 0.000013726 -0.000000534 0.000021531 9 6 0.000694054 -0.000003087 0.000414384 10 1 0.000072159 0.000001051 0.000041054 11 6 0.000693316 0.000003382 0.000413835 12 1 0.000071966 -0.000000990 0.000040972 13 1 0.000042853 -0.000000377 0.000023782 14 1 0.000042992 0.000000397 0.000023880 15 6 -0.000671549 -0.000002610 -0.000415744 16 1 -0.000073875 0.000002587 -0.000042490 17 6 -0.000671588 0.000002364 -0.000415745 18 1 -0.000073889 -0.000002618 -0.000042491 19 6 -0.000389935 -0.000003053 -0.000214215 20 6 -0.000389963 0.000002900 -0.000214278 21 8 -0.000277541 -0.000000050 -0.000109348 22 8 -0.000405114 -0.000002585 -0.000204760 23 8 -0.000405299 0.000002418 -0.000205021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694054 RMS 0.000253388 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.42322 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731099 -0.759683 -0.402929 2 6 0 1.941973 -1.408889 0.670504 3 6 0 1.940533 1.409511 0.671835 4 6 0 2.730735 0.762125 -0.401905 5 1 0 3.792449 -1.125852 -0.324942 6 1 0 2.341997 -1.126490 -1.393522 7 1 0 3.791847 1.128716 -0.322597 8 1 0 2.342233 1.130057 -1.392309 9 6 0 1.259654 -0.724670 1.602081 10 1 0 0.684404 -1.232473 2.391294 11 6 0 1.258822 0.723716 1.602698 12 1 0 0.682836 1.230186 2.392232 13 1 0 1.950942 2.510841 0.664732 14 1 0 1.953628 -2.510200 0.662449 15 6 0 -0.826837 -0.674373 -1.561000 16 1 0 -0.319964 -1.380035 -2.219589 17 6 0 -0.827275 0.674428 -1.560907 18 1 0 -0.320866 1.380512 -2.219401 19 6 0 -1.682966 1.136050 -0.422286 20 6 0 -1.682234 -1.136707 -0.422447 21 8 0 -2.193103 -0.000539 0.236494 22 8 0 -2.003702 2.222733 0.021571 23 8 0 -2.002277 -2.223658 0.021255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482041 0.000000 3 C 2.546668 2.818401 0.000000 4 C 1.521809 2.546666 1.482041 0.000000 5 H 1.125445 2.120209 3.294120 2.167400 0.000000 6 H 1.125710 2.121314 3.295175 2.168246 1.801577 7 H 2.167416 3.293588 2.120166 1.125450 2.254569 8 H 2.168227 3.295703 2.121356 1.125704 2.886439 9 C 2.487255 1.342218 2.425630 2.896652 3.207712 10 H 3.495736 2.138626 3.393299 3.995980 4.129074 11 C 2.896655 2.425631 1.342218 2.487254 3.681843 12 H 3.995983 3.393300 2.138627 3.495736 4.754329 13 H 3.527729 3.919745 1.101402 2.191757 4.194776 14 H 2.191757 1.101402 3.919744 3.527727 2.504520 15 C 3.742635 3.631175 4.121464 4.007911 4.803070 16 H 3.604730 3.670127 4.609962 4.147239 4.535002 17 C 4.007444 4.121667 3.631286 3.743048 5.109840 18 H 4.146625 4.610070 3.670696 3.605268 5.175925 19 C 4.803972 4.561917 3.794947 4.429558 5.925019 20 C 4.429451 3.795194 4.561263 4.804194 5.475562 21 O 5.023239 4.389837 4.389158 5.023285 6.116239 22 O 5.611893 5.401680 4.079358 4.972685 6.702870 23 O 4.972725 4.079519 5.400826 5.612073 5.907951 6 7 8 9 10 6 H 0.000000 7 H 2.887023 0.000000 8 H 2.256548 1.801574 0.000000 9 C 3.210383 3.681226 3.684883 0.000000 10 H 4.133241 4.753590 4.758740 1.100743 0.000000 11 C 3.684273 3.207335 3.210757 1.448386 2.185982 12 H 4.758011 4.128746 4.133567 2.185982 2.462659 13 H 4.197560 2.504799 2.508205 3.438755 4.312487 14 H 2.508485 4.194171 4.198156 2.133688 2.496482 15 C 3.205303 5.110481 3.650675 3.789598 4.268016 16 H 2.798697 5.176814 3.751300 4.186867 4.721311 17 C 3.649055 4.803756 3.206525 4.039460 4.641264 18 H 3.749396 4.536042 2.799804 4.640426 5.394142 19 C 4.718338 5.475726 4.140436 4.027326 4.373851 20 C 4.139749 5.925173 4.719660 3.594884 3.677946 21 O 4.948924 6.116161 4.949801 3.782952 3.800115 22 O 5.666117 5.907937 4.698952 4.672760 4.977946 23 O 4.698732 6.702874 5.667481 3.922521 3.717228 11 12 13 14 15 11 C 0.000000 12 H 1.100743 0.000000 13 H 2.133689 2.496484 0.000000 14 H 3.438755 4.312487 5.021042 0.000000 15 C 4.039012 4.640528 4.776561 4.005618 0.000000 16 H 4.639851 5.393306 5.349322 3.840917 1.090238 17 C 3.789805 4.268091 4.005542 4.776880 1.348801 18 H 4.187510 4.721988 3.841481 5.349394 2.216314 19 C 3.595094 3.677960 4.034470 5.262756 2.303748 20 C 4.026438 4.372431 5.261800 4.035217 1.497251 21 O 3.782440 3.799067 4.864518 4.865719 2.356209 22 O 3.923147 3.717885 4.016948 6.202567 3.504678 23 O 4.671482 4.975982 6.201410 4.017763 2.507085 16 17 18 19 20 16 H 0.000000 17 C 2.216314 0.000000 18 H 2.760547 1.090238 0.000000 19 C 3.379165 1.497250 2.268193 0.000000 20 C 2.268195 2.303749 3.379165 2.272757 0.000000 21 O 3.382899 2.356209 3.382897 1.409278 1.409280 22 O 4.564835 2.507083 2.926300 1.216866 3.403870 23 O 2.926305 3.504678 4.564836 3.403869 1.216865 21 22 23 21 O 0.000000 22 O 2.241652 0.000000 23 O 2.241652 4.446392 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255106 0.6220357 0.5257680 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5855378400 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.921637579377E-01 A.U. after 11 cycles Convg = 0.5053D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.44D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.96D-06 Max=4.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=7.94D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.55D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306111 -0.000002303 0.000138073 2 6 0.000487151 0.000005553 0.000270297 3 6 0.000486460 -0.000005340 0.000269845 4 6 0.000308008 0.000002237 0.000139332 5 1 0.000023140 0.000000820 -0.000003547 6 1 0.000013651 0.000000703 0.000020358 7 1 0.000023537 -0.000000973 -0.000003019 8 1 0.000014162 -0.000000456 0.000020201 9 6 0.000651645 -0.000002999 0.000382946 10 1 0.000067490 0.000000996 0.000037736 11 6 0.000650828 0.000003289 0.000382338 12 1 0.000067272 -0.000000931 0.000037647 13 1 0.000040382 -0.000000357 0.000022033 14 1 0.000040537 0.000000376 0.000022143 15 6 -0.000628611 -0.000002474 -0.000382980 16 1 -0.000068960 0.000002476 -0.000038907 17 6 -0.000628671 0.000002250 -0.000382984 18 1 -0.000068976 -0.000002503 -0.000038909 19 6 -0.000369590 -0.000002946 -0.000199841 20 6 -0.000369587 0.000002807 -0.000199896 21 8 -0.000269531 -0.000000056 -0.000106246 22 8 -0.000388157 -0.000002414 -0.000193195 23 8 -0.000388290 0.000002247 -0.000193426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651645 RMS 0.000238231 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.68207 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737164 -0.759679 -0.400251 2 6 0 1.951493 -1.408874 0.675707 3 6 0 1.950040 1.409500 0.677026 4 6 0 2.736840 0.762122 -0.399200 5 1 0 3.798768 -1.125839 -0.325631 6 1 0 2.345009 -1.126495 -1.389612 7 1 0 3.798221 1.128652 -0.323153 8 1 0 2.345392 1.130114 -1.388396 9 6 0 1.272258 -0.724661 1.609521 10 1 0 0.699549 -1.232463 2.400562 11 6 0 1.271409 0.723714 1.610125 12 1 0 0.697934 1.230184 2.401465 13 1 0 1.960311 2.510823 0.669787 14 1 0 1.963035 -2.510177 0.667534 15 6 0 -0.838960 -0.674369 -1.568476 16 1 0 -0.335175 -1.380064 -2.229393 17 6 0 -0.839399 0.674420 -1.568383 18 1 0 -0.336081 1.380535 -2.229206 19 6 0 -1.690223 1.136044 -0.426116 20 6 0 -1.689490 -1.136704 -0.426277 21 8 0 -2.197215 -0.000540 0.235075 22 8 0 -2.009438 2.222740 0.018777 23 8 0 -2.008014 -2.223668 0.018458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482032 0.000000 3 C 2.546651 2.818375 0.000000 4 C 1.521802 2.546649 1.482031 0.000000 5 H 1.125453 2.120192 3.294095 2.167372 0.000000 6 H 1.125688 2.121352 3.295188 2.168253 1.801519 7 H 2.167390 3.293504 2.120144 1.125459 2.254492 8 H 2.168233 3.295776 2.121398 1.125681 2.886363 9 C 2.487239 1.342206 2.425609 2.896633 3.207649 10 H 3.495704 2.138599 3.393268 3.995947 4.129001 11 C 2.896636 2.425610 1.342206 2.487238 3.681785 12 H 3.995951 3.393269 2.138600 3.495703 4.754268 13 H 3.527699 3.919712 1.101394 2.191730 4.194769 14 H 2.191731 1.101394 3.919711 3.527696 2.504533 15 C 3.763069 3.655473 4.142863 4.027041 4.822552 16 H 3.629036 3.697199 4.631538 4.168434 4.558336 17 C 4.026533 4.143082 3.655567 3.763531 5.128153 18 H 4.167784 4.631664 3.697752 3.629627 5.196391 19 C 4.816242 4.577413 3.813556 4.442907 5.937611 20 C 4.442757 3.813817 4.576747 4.816500 5.489192 21 O 5.032696 4.403333 4.402642 5.032778 6.126378 22 O 5.621444 5.413793 4.095377 4.983499 6.713185 23 O 4.983502 4.095553 5.412930 5.621656 5.919657 6 7 8 9 10 6 H 0.000000 7 H 2.887013 0.000000 8 H 2.256609 1.801515 0.000000 9 C 3.210461 3.681099 3.685012 0.000000 10 H 4.133301 4.753447 4.758862 1.100729 0.000000 11 C 3.684333 3.207230 3.210877 1.448375 2.185964 12 H 4.758051 4.128636 4.133664 2.185965 2.462648 13 H 4.197523 2.504843 2.508139 3.438732 4.312458 14 H 2.508451 4.194097 4.198186 2.133678 2.496464 15 C 3.220881 5.128856 3.664517 3.815683 4.293220 16 H 2.820092 5.197342 3.767454 4.213152 4.746464 17 C 3.662746 4.823323 3.222258 4.063938 4.664449 18 H 3.765416 4.559488 2.821342 4.664164 5.416182 19 C 4.725516 5.489415 4.148760 4.047509 4.394422 20 C 4.147928 5.937799 4.726988 3.617486 3.702391 21 O 4.953704 6.126333 4.954727 3.801407 3.820761 22 O 5.671168 5.919700 4.705158 4.689048 4.994991 23 O 4.704812 6.713204 5.672674 3.941914 3.740027 11 12 13 14 15 11 C 0.000000 12 H 1.100729 0.000000 13 H 2.133678 2.496466 0.000000 14 H 3.438732 4.312458 5.021002 0.000000 15 C 4.063471 4.663667 4.794913 4.027544 0.000000 16 H 4.663571 5.415307 5.367820 3.866666 1.090236 17 C 3.815869 4.293245 4.027425 4.795270 1.348789 18 H 4.213775 4.747094 3.867185 5.367930 2.216321 19 C 3.617673 3.702346 4.051841 5.276105 2.303742 20 C 4.046605 4.392958 5.275117 4.052628 1.497255 21 O 3.800876 3.819662 4.876571 4.877805 2.356204 22 O 3.942515 3.740619 4.033077 6.213045 3.504659 23 O 4.687758 4.992992 6.211863 4.033933 2.507065 16 17 18 19 20 16 H 0.000000 17 C 2.216321 0.000000 18 H 2.760599 1.090236 0.000000 19 C 3.379165 1.497255 2.268173 0.000000 20 C 2.268175 2.303743 3.379166 2.272748 0.000000 21 O 3.382880 2.356204 3.382879 1.409268 1.409270 22 O 4.564824 2.507063 2.926237 1.216856 3.403867 23 O 2.926242 3.504659 4.564825 3.403865 1.216855 21 22 23 21 O 0.000000 22 O 2.241656 0.000000 23 O 2.241655 4.446408 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237126 0.6172522 0.5227353 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0709251787 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.923110318215E-01 A.U. after 11 cycles Convg = 0.5026D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.97D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.44D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=7.86D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296470 -0.000002143 0.000132047 2 6 0.000460084 0.000005225 0.000250827 3 6 0.000459320 -0.000005015 0.000250335 4 6 0.000298616 0.000002039 0.000133472 5 1 0.000022435 0.000000746 -0.000002547 6 1 0.000014064 0.000000658 0.000019082 7 1 0.000022888 -0.000000923 -0.000001950 8 1 0.000014638 -0.000000375 0.000018902 9 6 0.000610409 -0.000002858 0.000352621 10 1 0.000062905 0.000000932 0.000034553 11 6 0.000609482 0.000003142 0.000351934 12 1 0.000062657 -0.000000862 0.000034454 13 1 0.000038055 -0.000000333 0.000020388 14 1 0.000038227 0.000000350 0.000020509 15 6 -0.000588289 -0.000002343 -0.000352451 16 1 -0.000064354 0.000002370 -0.000035586 17 6 -0.000588369 0.000002143 -0.000352468 18 1 -0.000064374 -0.000002396 -0.000035589 19 6 -0.000350209 -0.000002808 -0.000186123 20 6 -0.000350172 0.000002672 -0.000186165 21 8 -0.000261563 -0.000000058 -0.000102745 22 8 -0.000371422 -0.000002291 -0.000181649 23 8 -0.000371498 0.000002126 -0.000181850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610409 RMS 0.000223809 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.94091 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743431 -0.759675 -0.397519 2 6 0 1.961077 -1.408860 0.680847 3 6 0 1.959608 1.409490 0.682153 4 6 0 2.743156 0.762120 -0.396435 5 1 0 3.805267 -1.125831 -0.326121 6 1 0 2.348365 -1.126496 -1.385692 7 1 0 3.804788 1.128580 -0.323483 8 1 0 2.348924 1.130178 -1.384473 9 6 0 1.284828 -0.724653 1.616814 10 1 0 0.714569 -1.232454 2.409603 11 6 0 1.283958 0.723712 1.617402 12 1 0 0.712897 1.230183 2.410465 13 1 0 1.969725 2.510805 0.674767 14 1 0 1.972493 -2.510156 0.672550 15 6 0 -0.851052 -0.674365 -1.575811 16 1 0 -0.350297 -1.380092 -2.238989 17 6 0 -0.851492 0.674412 -1.575718 18 1 0 -0.351207 1.380559 -2.238804 19 6 0 -1.697551 1.136038 -0.429913 20 6 0 -1.696818 -1.136702 -0.430075 21 8 0 -2.201465 -0.000541 0.233615 22 8 0 -2.015285 2.222747 0.015983 23 8 0 -2.013862 -2.223677 0.015660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482023 0.000000 3 C 2.546634 2.818350 0.000000 4 C 1.521795 2.546632 1.482022 0.000000 5 H 1.125462 2.120172 3.294074 2.167344 0.000000 6 H 1.125665 2.121392 3.295200 2.168262 1.801460 7 H 2.167364 3.293410 2.120119 1.125468 2.254412 8 H 2.168238 3.295859 2.121445 1.125657 2.886281 9 C 2.487224 1.342194 2.425589 2.896616 3.207577 10 H 3.495673 2.138574 3.393239 3.995915 4.128919 11 C 2.896619 2.425590 1.342194 2.487223 3.681724 12 H 3.995920 3.393240 2.138575 3.495672 4.754204 13 H 3.527670 3.919679 1.101387 2.191705 4.194772 14 H 2.191706 1.101386 3.919678 3.527667 2.504548 15 C 3.783643 3.679681 4.164212 4.046325 4.842195 16 H 3.653365 3.724072 4.653009 4.189692 4.581749 17 C 4.045767 4.164451 3.679756 3.784164 5.146628 18 H 4.188999 4.653157 3.724606 3.654022 5.216955 19 C 4.828778 4.593022 3.832268 4.456548 5.950448 20 C 4.456346 3.832546 4.592340 4.829081 5.503078 21 O 5.042480 4.417027 4.416322 5.042608 6.136808 22 O 5.631270 5.426054 4.111562 4.994625 6.723752 23 O 4.994582 4.111756 5.425180 5.631521 5.931639 6 7 8 9 10 6 H 0.000000 7 H 2.887010 0.000000 8 H 2.256674 1.801456 0.000000 9 C 3.210550 3.680954 3.685162 0.000000 10 H 4.133374 4.753282 4.759008 1.100715 0.000000 11 C 3.684401 3.207107 3.211016 1.448364 2.185948 12 H 4.758099 4.128509 4.133781 2.185948 2.462638 13 H 4.197478 2.504896 2.508066 3.438709 4.312431 14 H 2.508416 4.194018 4.198222 2.133668 2.496447 15 C 3.236794 5.147405 3.678700 3.841531 4.318120 16 H 2.841689 5.217981 3.783840 4.239156 4.771283 17 C 3.676747 4.843068 3.238358 4.088215 4.687374 18 H 3.781641 4.583039 2.843111 4.687676 5.437959 19 C 4.733076 5.503374 4.157545 4.067659 4.414854 20 C 4.156538 5.950675 4.734728 3.640021 3.726624 21 O 4.958919 6.136803 4.960118 3.819923 3.841326 22 O 5.676580 5.931752 4.711826 4.705377 5.011980 23 O 4.711328 6.723789 5.678258 3.961328 3.762688 11 12 13 14 15 11 C 0.000000 12 H 1.100714 0.000000 13 H 2.133668 2.496449 0.000000 14 H 3.438710 4.312431 5.020962 0.000000 15 C 4.087725 4.686538 4.813231 4.049402 0.000000 16 H 4.687060 5.437034 5.386238 3.892230 1.090234 17 C 3.841692 4.318084 4.049234 4.813634 1.348778 18 H 4.239757 4.771858 3.892696 5.386392 2.216329 19 C 3.640180 3.726509 4.069302 5.289554 2.303737 20 C 4.066734 4.413337 5.288527 4.070135 1.497259 21 O 3.819369 3.840165 4.888793 4.890067 2.356200 22 O 3.961901 3.763205 4.049356 6.223650 3.504641 23 O 4.704072 5.009936 6.222436 4.050259 2.507045 16 17 18 19 20 16 H 0.000000 17 C 2.216329 0.000000 18 H 2.760651 1.090234 0.000000 19 C 3.379166 1.497258 2.268153 0.000000 20 C 2.268155 2.303737 3.379166 2.272740 0.000000 21 O 3.382862 2.356199 3.382860 1.409259 1.409260 22 O 4.564815 2.507043 2.926174 1.216846 3.403863 23 O 2.926180 3.504641 4.564816 3.403862 1.216846 21 22 23 21 O 0.000000 22 O 2.241660 0.000000 23 O 2.241659 4.446425 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1219972 0.6124882 0.5196823 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5582275362 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.924491928243E-01 A.U. after 11 cycles Convg = 0.4812D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.34D-05 Max=1.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.98D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.46D-07 Max=7.88D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.97D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.49D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287833 -0.000001964 0.000126547 2 6 0.000434436 0.000004839 0.000232361 3 6 0.000433572 -0.000004633 0.000231813 4 6 0.000290270 0.000001823 0.000128168 5 1 0.000021851 0.000000664 -0.000001555 6 1 0.000014498 0.000000615 0.000017839 7 1 0.000022368 -0.000000870 -0.000000877 8 1 0.000015149 -0.000000289 0.000017633 9 6 0.000570448 -0.000002672 0.000323496 10 1 0.000058422 0.000000860 0.000031515 11 6 0.000569415 0.000002950 0.000322732 12 1 0.000058143 -0.000000785 0.000031406 13 1 0.000035863 -0.000000305 0.000018840 14 1 0.000036055 0.000000321 0.000018974 15 6 -0.000550528 -0.000002223 -0.000324086 16 1 -0.000060047 0.000002271 -0.000032517 17 6 -0.000550629 0.000002047 -0.000324111 18 1 -0.000060072 -0.000002295 -0.000032521 19 6 -0.000331759 -0.000002663 -0.000173062 20 6 -0.000331699 0.000002538 -0.000173091 21 8 -0.000253598 -0.000000061 -0.000098889 22 8 -0.000354991 -0.000002198 -0.000170222 23 8 -0.000354997 0.000002029 -0.000170392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570448 RMS 0.000210124 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.19975 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749926 -0.759671 -0.394723 2 6 0 1.970728 -1.408846 0.685920 3 6 0 1.969241 1.409479 0.687210 4 6 0 2.749711 0.762116 -0.393600 5 1 0 3.811972 -1.125829 -0.326385 6 1 0 2.352103 -1.126492 -1.381763 7 1 0 3.811575 1.128500 -0.323551 8 1 0 2.352877 1.130250 -1.380540 9 6 0 1.297343 -0.724644 1.623938 10 1 0 0.729425 -1.232445 2.418387 11 6 0 1.296448 0.723710 1.624508 12 1 0 0.727685 1.230183 2.419199 13 1 0 1.979190 2.510788 0.679671 14 1 0 1.982011 -2.510134 0.677495 15 6 0 -0.863119 -0.674362 -1.583006 16 1 0 -0.365337 -1.380120 -2.248382 17 6 0 -0.863563 0.674405 -1.582914 18 1 0 -0.366255 1.380583 -2.248199 19 6 0 -1.704955 1.136033 -0.433674 20 6 0 -1.704220 -1.136699 -0.433837 21 8 0 -2.205855 -0.000542 0.232120 22 8 0 -2.021242 2.222754 0.013194 23 8 0 -2.019818 -2.223687 0.012869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482014 0.000000 3 C 2.546618 2.818326 0.000000 4 C 1.521788 2.546616 1.482013 0.000000 5 H 1.125470 2.120150 3.294058 2.167315 0.000000 6 H 1.125642 2.121435 3.295206 2.168271 1.801400 7 H 2.167338 3.293307 2.120090 1.125477 2.254331 8 H 2.168245 3.295952 2.121494 1.125633 2.886190 9 C 2.487210 1.342183 2.425570 2.896599 3.207501 10 H 3.495644 2.138549 3.393211 3.995885 4.128830 11 C 2.896603 2.425571 1.342184 2.487209 3.681662 12 H 3.995890 3.393212 2.138550 3.495643 4.754141 13 H 3.527642 3.919648 1.101379 2.191681 4.194785 14 H 2.191681 1.101379 3.919647 3.527639 2.504563 15 C 3.804391 3.703807 4.185515 4.065796 4.862036 16 H 3.677754 3.750754 4.674379 4.211047 4.605285 17 C 4.065178 4.185779 3.703859 3.804984 5.165301 18 H 4.210302 4.674554 3.751267 3.678489 5.237657 19 C 4.841609 4.608747 3.851086 4.470511 5.963557 20 C 4.470246 3.851385 4.608046 4.841964 5.517249 21 O 5.052620 4.430925 4.430202 5.052802 6.147555 22 O 5.641392 5.438465 4.127913 5.006090 6.734590 23 O 5.005990 4.128126 5.437575 5.641688 5.943918 6 7 8 9 10 6 H 0.000000 7 H 2.887015 0.000000 8 H 2.256742 1.801396 0.000000 9 C 3.210645 3.680790 3.685332 0.000000 10 H 4.133455 4.753097 4.759177 1.100701 0.000000 11 C 3.684470 3.206969 3.211172 1.448354 2.185932 12 H 4.758148 4.128365 4.133915 2.185933 2.462629 13 H 4.197426 2.504957 2.507987 3.438688 4.312405 14 H 2.508382 4.193931 4.198267 2.133658 2.496430 15 C 3.253087 5.166169 3.693271 3.867119 4.342672 16 H 2.863536 5.238773 3.800500 4.264858 4.795732 17 C 3.691097 4.863035 3.254879 4.112268 4.710000 18 H 3.798105 4.606742 2.865166 4.710943 5.459437 19 C 4.741056 5.517634 4.166844 4.087747 4.435104 20 C 4.165624 5.963831 4.742926 3.662459 3.750597 21 O 4.964611 6.147598 4.966025 3.838473 3.861763 22 O 5.682385 5.944118 4.719002 4.721722 5.028869 23 O 4.718319 6.734648 5.684272 3.980732 3.785157 11 12 13 14 15 11 C 0.000000 12 H 1.100701 0.000000 13 H 2.133659 2.496432 0.000000 14 H 3.438688 4.312406 5.020924 0.000000 15 C 4.111749 4.709097 4.831522 4.071203 0.000000 16 H 4.710298 5.458452 5.404578 3.917618 1.090233 17 C 3.867251 4.342565 4.070974 4.831980 1.348767 18 H 4.265433 4.796242 3.918022 5.404787 2.216338 19 C 3.662587 3.750398 4.086858 5.303108 2.303732 20 C 4.086797 4.433521 5.302034 4.087748 1.497263 21 O 3.837891 3.860525 4.901191 4.902513 2.356195 22 O 3.981272 3.785585 4.065785 6.234386 3.504623 23 O 4.720397 5.026770 6.233132 4.066745 2.507026 16 17 18 19 20 16 H 0.000000 17 C 2.216337 0.000000 18 H 2.760703 1.090232 0.000000 19 C 3.379167 1.497262 2.268133 0.000000 20 C 2.268135 2.303732 3.379167 2.272733 0.000000 21 O 3.382844 2.356194 3.382842 1.409250 1.409251 22 O 4.564806 2.507024 2.926113 1.216837 3.403861 23 O 2.926119 3.504624 4.564807 3.403859 1.216836 21 22 23 21 O 0.000000 22 O 2.241664 0.000000 23 O 2.241663 4.446441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203661 0.6077433 0.5166088 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0473832446 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925787316779E-01 A.U. after 11 cycles Convg = 0.4541D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.34D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.37D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280099 -0.000001773 0.000121525 2 6 0.000410161 0.000004403 0.000214878 3 6 0.000409191 -0.000004199 0.000214271 4 6 0.000282879 0.000001591 0.000123376 5 1 0.000021375 0.000000574 -0.000000579 6 1 0.000014942 0.000000573 0.000016629 7 1 0.000021966 -0.000000813 0.000000195 8 1 0.000015683 -0.000000199 0.000016394 9 6 0.000531878 -0.000002436 0.000295659 10 1 0.000054059 0.000000780 0.000028631 11 6 0.000530703 0.000002709 0.000294795 12 1 0.000053742 -0.000000699 0.000028509 13 1 0.000033796 -0.000000273 0.000017384 14 1 0.000034014 0.000000289 0.000017535 15 6 -0.000515252 -0.000002110 -0.000297792 16 1 -0.000056033 0.000002179 -0.000029687 17 6 -0.000515379 0.000001959 -0.000297833 18 1 -0.000056064 -0.000002201 -0.000029693 19 6 -0.000314229 -0.000002519 -0.000160667 20 6 -0.000314136 0.000002395 -0.000160680 21 8 -0.000245610 -0.000000064 -0.000094720 22 8 -0.000338925 -0.000002126 -0.000158998 23 8 -0.000338858 0.000001960 -0.000159135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531878 RMS 0.000197178 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.45859 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.756675 -0.759668 -0.391854 2 6 0 1.980450 -1.408832 0.690921 3 6 0 1.978940 1.409470 0.692192 4 6 0 2.756532 0.762113 -0.390683 5 1 0 3.818908 -1.125836 -0.326394 6 1 0 2.356266 -1.126479 -1.377825 7 1 0 3.818610 1.128410 -0.323323 8 1 0 2.357302 1.130332 -1.376595 9 6 0 1.309780 -0.724636 1.630872 10 1 0 0.744076 -1.232436 2.426880 11 6 0 1.308855 0.723708 1.631419 12 1 0 0.742252 1.230184 2.427633 13 1 0 1.988708 2.510772 0.684494 14 1 0 1.991594 -2.510114 0.682369 15 6 0 -0.875170 -0.674359 -1.590063 16 1 0 -0.380306 -1.380148 -2.257577 17 6 0 -0.875616 0.674399 -1.589972 18 1 0 -0.381232 1.380607 -2.257398 19 6 0 -1.712437 1.136028 -0.437395 20 6 0 -1.711699 -1.136697 -0.437558 21 8 0 -2.210387 -0.000543 0.230596 22 8 0 -2.027308 2.222760 0.010421 23 8 0 -2.025882 -2.223696 0.010093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482005 0.000000 3 C 2.546602 2.818302 0.000000 4 C 1.521781 2.546600 1.482004 0.000000 5 H 1.125479 2.120128 3.294051 2.167285 0.000000 6 H 1.125618 2.121478 3.295206 2.168281 1.801340 7 H 2.167312 3.293193 2.120059 1.125487 2.254248 8 H 2.168251 3.296057 2.121545 1.125608 2.886089 9 C 2.487197 1.342174 2.425552 2.896584 3.207424 10 H 3.495615 2.138526 3.393185 3.995857 4.128738 11 C 2.896588 2.425553 1.342174 2.487195 3.681604 12 H 3.995862 3.393186 2.138527 3.495614 4.754083 13 H 3.527615 3.919617 1.101372 2.191658 4.194810 14 H 2.191658 1.101372 3.919616 3.527611 2.504576 15 C 3.825347 3.727856 4.206777 4.085490 4.882116 16 H 3.702238 3.777252 4.695652 4.232533 4.628989 17 C 4.084798 4.207071 3.727881 3.826028 5.184210 18 H 4.231724 4.695860 3.777741 3.703070 5.258536 19 C 4.854760 4.624589 3.870013 4.484828 5.976966 20 C 4.484485 3.870335 4.623864 4.855180 5.531734 21 O 5.063143 4.445030 4.444285 5.063390 6.158645 22 O 5.651831 5.451025 4.144427 5.017918 6.745723 23 O 5.017747 4.144663 5.450115 5.652182 5.956516 6 7 8 9 10 6 H 0.000000 7 H 2.887031 0.000000 8 H 2.256812 1.801335 0.000000 9 C 3.210742 3.680609 3.685521 0.000000 10 H 4.133541 4.752891 4.759370 1.100688 0.000000 11 C 3.684537 3.206817 3.211344 1.448345 2.185918 12 H 4.758194 4.128207 4.134067 2.185918 2.462622 13 H 4.197362 2.505027 2.507900 3.438668 4.312381 14 H 2.508351 4.193836 4.198324 2.133650 2.496414 15 C 3.269807 5.185188 3.708281 3.892423 4.366834 16 H 2.885678 5.259762 3.817478 4.290236 4.819771 17 C 3.705838 4.883266 3.271875 4.136072 4.732286 18 H 3.814843 4.630651 2.887563 4.733942 5.480582 19 C 4.749494 5.532228 4.176709 4.107748 4.455127 20 C 4.175230 5.977297 4.751629 3.684771 3.774255 21 O 4.970822 6.158747 4.972496 3.857027 3.882019 22 O 5.688616 5.956823 4.726734 4.738055 5.045615 23 O 4.725825 6.745804 5.690756 4.000093 3.807377 11 12 13 14 15 11 C 0.000000 12 H 1.100688 0.000000 13 H 2.133650 2.496416 0.000000 14 H 3.438668 4.312382 5.020887 0.000000 15 C 4.135517 4.731302 4.849790 4.092955 0.000000 16 H 4.733262 5.479522 5.422847 3.942843 1.090231 17 C 3.892520 4.366640 4.092654 4.850314 1.348758 18 H 4.290782 4.820203 3.943173 5.423121 2.216347 19 C 3.684861 3.773957 4.104513 5.316772 2.303727 20 C 4.106765 4.453462 5.315641 4.105471 1.497266 21 O 3.856411 3.880688 4.913769 4.915149 2.356190 22 O 4.000597 3.807701 4.082366 6.245253 3.504607 23 O 4.736703 5.043447 6.243952 4.083393 2.507007 16 17 18 19 20 16 H 0.000000 17 C 2.216347 0.000000 18 H 2.760756 1.090231 0.000000 19 C 3.379168 1.497265 2.268112 0.000000 20 C 2.268115 2.303728 3.379169 2.272726 0.000000 21 O 3.382826 2.356189 3.382824 1.409241 1.409243 22 O 4.564798 2.507005 2.926053 1.216828 3.403858 23 O 2.926060 3.504608 4.564799 3.403857 1.216827 21 22 23 21 O 0.000000 22 O 2.241668 0.000000 23 O 2.241667 4.446457 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1188209 0.6030173 0.5135153 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5383601449 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927001373284E-01 A.U. after 11 cycles Convg = 0.4281D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.31D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.37D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.01D-06 Max=3.57D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.50D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.03D-07 Max=8.07D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273157 -0.000001569 0.000116929 2 6 0.000387225 0.000003925 0.000198373 3 6 0.000386122 -0.000003722 0.000197690 4 6 0.000276356 0.000001343 0.000119060 5 1 0.000020995 0.000000476 0.000000375 6 1 0.000015388 0.000000535 0.000015453 7 1 0.000021670 -0.000000756 0.000001261 8 1 0.000016236 -0.000000103 0.000015189 9 6 0.000494778 -0.000002168 0.000269160 10 1 0.000049832 0.000000694 0.000025907 11 6 0.000493436 0.000002438 0.000268176 12 1 0.000049466 -0.000000607 0.000025767 13 1 0.000031850 -0.000000239 0.000016016 14 1 0.000032099 0.000000253 0.000016187 15 6 -0.000482381 -0.000002006 -0.000273481 16 1 -0.000052303 0.000002093 -0.000027084 17 6 -0.000482531 0.000001878 -0.000273535 18 1 -0.000052339 -0.000002113 -0.000027090 19 6 -0.000297593 -0.000002370 -0.000148933 20 6 -0.000297461 0.000002252 -0.000148930 21 8 -0.000237584 -0.000000067 -0.000090292 22 8 -0.000323284 -0.000002077 -0.000148051 23 8 -0.000323134 0.000001913 -0.000148148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494778 RMS 0.000184965 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.71743 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763702 -0.759664 -0.388903 2 6 0 1.990245 -1.408818 0.695845 3 6 0 1.988707 1.409460 0.697092 4 6 0 2.763649 0.762110 -0.387673 5 1 0 3.826099 -1.125854 -0.326122 6 1 0 2.360895 -1.126457 -1.373876 7 1 0 3.825924 1.128308 -0.322759 8 1 0 2.362251 1.130426 -1.372639 9 6 0 1.322117 -0.724627 1.637594 10 1 0 0.758479 -1.232428 2.435050 11 6 0 1.321154 0.723708 1.638114 12 1 0 0.756553 1.230186 2.435729 13 1 0 1.998284 2.510756 0.689230 14 1 0 2.001249 -2.510094 0.687167 15 6 0 -0.887211 -0.674356 -1.596984 16 1 0 -0.395212 -1.380176 -2.266578 17 6 0 -0.887662 0.674393 -1.596894 18 1 0 -0.396150 1.380632 -2.266404 19 6 0 -1.719999 1.136024 -0.441072 20 6 0 -1.719257 -1.136696 -0.441234 21 8 0 -2.215061 -0.000545 0.229051 22 8 0 -2.033480 2.222766 0.007670 23 8 0 -2.032051 -2.223705 0.007341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481997 0.000000 3 C 2.546587 2.818279 0.000000 4 C 1.521775 2.546585 1.481996 0.000000 5 H 1.125487 2.120104 3.294054 2.167255 0.000000 6 H 1.125594 2.121522 3.295195 2.168292 1.801280 7 H 2.167286 3.293065 2.120026 1.125496 2.254164 8 H 2.168258 3.296176 2.121599 1.125582 2.885974 9 C 2.487185 1.342164 2.425534 2.896569 3.207349 10 H 3.495588 2.138503 3.393159 3.995829 4.128646 11 C 2.896573 2.425535 1.342165 2.487183 3.681555 12 H 3.995836 3.393161 2.138504 3.495587 4.754036 13 H 3.527589 3.919588 1.101365 2.191635 4.194851 14 H 2.191635 1.101365 3.919587 3.527585 2.504586 15 C 3.846544 3.751833 4.227999 4.105441 4.902471 16 H 3.726854 3.803574 4.716830 4.254184 4.652904 17 C 4.104659 4.228329 3.751826 3.847334 5.203392 18 H 4.253297 4.717078 3.804035 3.727804 5.279635 19 C 4.868257 4.640550 3.889047 4.499529 5.990701 20 C 4.499091 3.889396 4.639795 4.868755 5.546561 21 O 5.074073 4.459342 4.458569 5.074401 6.170101 22 O 5.662607 5.463731 4.161101 5.030135 6.757169 23 O 5.029878 4.161363 5.462796 5.663026 5.969454 6 7 8 9 10 6 H 0.000000 7 H 2.887061 0.000000 8 H 2.256883 1.801275 0.000000 9 C 3.210838 3.680408 3.685730 0.000000 10 H 4.133629 4.752662 4.759586 1.100675 0.000000 11 C 3.684597 3.206649 3.211532 1.448335 2.185904 12 H 4.758232 4.128035 4.134233 2.185904 2.462615 13 H 4.197286 2.505105 2.507805 3.438648 4.312357 14 H 2.508325 4.193728 4.198394 2.133641 2.496398 15 C 3.286999 5.204506 3.723784 3.917416 4.390562 16 H 2.908164 5.280995 3.834821 4.315266 4.843361 17 C 3.721010 4.903810 3.289405 4.159602 4.754190 18 H 3.831891 4.654818 2.910359 4.756653 5.501356 19 C 4.758427 5.547190 4.187196 4.127631 4.474873 20 C 4.185399 5.991102 4.760889 3.706923 3.797546 21 O 4.977592 6.170275 4.979587 3.875553 3.902039 22 O 5.695305 5.969895 4.735072 4.754347 5.062171 23 O 4.733887 6.757279 5.697756 4.019378 3.829290 11 12 13 14 15 11 C 0.000000 12 H 1.100675 0.000000 13 H 2.133642 2.496400 0.000000 14 H 3.438648 4.312358 5.020851 0.000000 15 C 4.159004 4.753106 4.868037 4.114666 0.000000 16 H 4.755929 5.500205 5.441045 3.967915 1.090230 17 C 3.917470 4.390262 4.114277 4.868644 1.348749 18 H 4.315777 4.843698 3.968156 5.441401 2.216357 19 C 3.706970 3.797126 4.122268 5.330551 2.303723 20 C 4.126607 4.473107 5.329349 4.123309 1.497269 21 O 3.874895 3.900592 4.926527 4.927979 2.356186 22 O 4.019837 3.829488 4.099096 6.256254 3.504592 23 O 4.752961 5.059916 6.254893 4.100206 2.506990 16 17 18 19 20 16 H 0.000000 17 C 2.216356 0.000000 18 H 2.760808 1.090229 0.000000 19 C 3.379170 1.497268 2.268093 0.000000 20 C 2.268095 2.303724 3.379171 2.272720 0.000000 21 O 3.382809 2.356185 3.382807 1.409234 1.409235 22 O 4.564791 2.506987 2.925996 1.216819 3.403856 23 O 2.926002 3.504592 4.564792 3.403855 1.216819 21 22 23 21 O 0.000000 22 O 2.241672 0.000000 23 O 2.241671 4.446471 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1173634 0.5983107 0.5104021 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0311620176 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.928138941791E-01 A.U. after 11 cycles Convg = 0.4308D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.70D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=8.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.39D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.52D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266911 -0.000001360 0.000112718 2 6 0.000365586 0.000003416 0.000182828 3 6 0.000364323 -0.000003213 0.000182051 4 6 0.000270605 0.000001084 0.000115178 5 1 0.000020693 0.000000371 0.000001294 6 1 0.000015822 0.000000502 0.000014317 7 1 0.000021466 -0.000000700 0.000002316 8 1 0.000016802 -0.000000003 0.000014020 9 6 0.000459223 -0.000001866 0.000244035 10 1 0.000045753 0.000000603 0.000023342 11 6 0.000457675 0.000002133 0.000242907 12 1 0.000045333 -0.000000509 0.000023181 13 1 0.000030017 -0.000000202 0.000014730 14 1 0.000030304 0.000000215 0.000014928 15 6 -0.000451815 -0.000001913 -0.000251050 16 1 -0.000048845 0.000002012 -0.000024694 17 6 -0.000451992 0.000001808 -0.000251121 18 1 -0.000048888 -0.000002032 -0.000024703 19 6 -0.000281832 -0.000002229 -0.000137838 20 6 -0.000281647 0.000002100 -0.000137827 21 8 -0.000229524 -0.000000055 -0.000085659 22 8 -0.000308107 -0.000002043 -0.000137447 23 8 -0.000307864 0.000001882 -0.000137507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459223 RMS 0.000173476 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.97627 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771034 -0.759661 -0.385862 2 6 0 2.000114 -1.408805 0.700686 3 6 0 1.998542 1.409451 0.701905 4 6 0 2.771091 0.762107 -0.384558 5 1 0 3.833569 -1.125887 -0.325542 6 1 0 2.366028 -1.126420 -1.369919 7 1 0 3.833546 1.128190 -0.321818 8 1 0 2.367780 1.130534 -1.368671 9 6 0 1.334326 -0.724619 1.644082 10 1 0 0.772591 -1.232419 2.442863 11 6 0 1.333317 0.723707 1.644568 12 1 0 0.770539 1.230189 2.443452 13 1 0 2.007918 2.510741 0.693874 14 1 0 2.010980 -2.510075 0.691887 15 6 0 -0.899248 -0.674353 -1.603768 16 1 0 -0.410066 -1.380202 -2.275390 17 6 0 -0.899705 0.674387 -1.603681 18 1 0 -0.411017 1.380656 -2.275221 19 6 0 -1.727642 1.136019 -0.444699 20 6 0 -1.726894 -1.136695 -0.444861 21 8 0 -2.219875 -0.000546 0.227494 22 8 0 -2.039757 2.222771 0.004949 23 8 0 -2.038321 -2.223714 0.004619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481989 0.000000 3 C 2.546572 2.818257 0.000000 4 C 1.521769 2.546570 1.481988 0.000000 5 H 1.125496 2.120081 3.294072 2.167225 0.000000 6 H 1.125570 2.121565 3.295169 2.168304 1.801222 7 H 2.167260 3.292922 2.119990 1.125506 2.254081 8 H 2.168264 3.296311 2.121654 1.125556 2.885844 9 C 2.487173 1.342156 2.425517 2.896554 3.207281 10 H 3.495563 2.138482 3.393135 3.995803 4.128559 11 C 2.896560 2.425519 1.342156 2.487171 3.681520 12 H 3.995810 3.393137 2.138483 3.495561 4.754006 13 H 3.527564 3.919560 1.101359 2.191614 4.194910 14 H 2.191614 1.101358 3.919558 3.527559 2.504589 15 C 3.868016 3.775742 4.249183 4.125686 4.923140 16 H 3.751637 3.829727 4.737915 4.276037 4.677074 17 C 4.124791 4.249558 3.775696 3.868940 5.222883 18 H 4.275054 4.738213 3.830154 3.752735 5.300992 19 C 4.882125 4.656629 3.908185 4.514645 6.004788 20 C 4.514088 3.908569 4.655836 4.882720 5.561754 21 O 5.085434 4.473858 4.473053 5.085862 6.181944 22 O 5.673742 5.476582 4.177929 5.042768 6.768951 23 O 5.042402 4.178222 5.475614 5.674242 5.982752 6 7 8 9 10 6 H 0.000000 7 H 2.887107 0.000000 8 H 2.256955 1.801216 0.000000 9 C 3.210927 3.680185 3.685961 0.000000 10 H 4.133713 4.752408 4.759829 1.100662 0.000000 11 C 3.684643 3.206466 3.211734 1.448326 2.185891 12 H 4.758254 4.127848 4.134416 2.185891 2.462609 13 H 4.197192 2.505193 2.507701 3.438629 4.312335 14 H 2.508306 4.193604 4.198481 2.133633 2.496383 15 C 3.304706 5.224165 3.739835 3.942070 4.413809 16 H 2.931038 5.302520 3.852579 4.339926 4.866459 17 C 3.736652 4.924711 3.307531 4.182832 4.775668 18 H 3.849283 4.679299 2.933617 4.779053 5.521721 19 C 4.767892 5.562551 4.198361 4.147364 4.494294 20 C 4.196171 6.005276 4.770756 3.728882 3.820411 21 O 4.984960 6.182208 4.987351 3.894015 3.921763 22 O 5.702480 5.983358 4.744070 4.770566 5.078490 23 O 4.742541 6.769095 5.705316 4.038549 3.850834 11 12 13 14 15 11 C 0.000000 12 H 1.100662 0.000000 13 H 2.133634 2.496385 0.000000 14 H 3.438630 4.312336 5.020817 0.000000 15 C 4.182178 4.774459 4.886266 4.136343 0.000000 16 H 4.778273 5.520456 5.459177 3.992844 1.090229 17 C 3.942074 4.413379 4.135846 4.886974 1.348741 18 H 4.340395 4.866681 3.992976 5.459632 2.216367 19 C 3.728875 3.819842 4.140122 5.344447 2.303720 20 C 4.146288 4.492401 5.343157 4.141265 1.497272 21 O 3.893305 3.920173 4.939464 4.941005 2.356182 22 O 4.038957 3.850880 4.115971 6.267390 3.504577 23 O 4.769137 5.076125 6.265954 4.117181 2.506973 16 17 18 19 20 16 H 0.000000 17 C 2.216366 0.000000 18 H 2.760859 1.090228 0.000000 19 C 3.379172 1.497271 2.268073 0.000000 20 C 2.268076 2.303720 3.379173 2.272714 0.000000 21 O 3.382793 2.356181 3.382790 1.409226 1.409228 22 O 4.564785 2.506971 2.925940 1.216811 3.403854 23 O 2.925947 3.504578 4.564786 3.403853 1.216811 21 22 23 21 O 0.000000 22 O 2.241676 0.000000 23 O 2.241675 4.446485 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1159951 0.5936240 0.5072701 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5258350215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929204794097E-01 A.U. after 11 cycles Convg = 0.4170D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.40D-05 Max=1.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.53D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261250 -0.000001147 0.000108841 2 6 0.000345207 0.000002886 0.000168226 3 6 0.000343750 -0.000002683 0.000167329 4 6 0.000265539 0.000000822 0.000111704 5 1 0.000020454 0.000000260 0.000002171 6 1 0.000016237 0.000000476 0.000013225 7 1 0.000021335 -0.000000650 0.000003358 8 1 0.000017378 0.000000102 0.000012896 9 6 0.000425263 -0.000001542 0.000220306 10 1 0.000041837 0.000000509 0.000020935 11 6 0.000423466 0.000001807 0.000218996 12 1 0.000041353 -0.000000407 0.000020747 13 1 0.000028291 -0.000000165 0.000013525 14 1 0.000028622 0.000000175 0.000013753 15 6 -0.000423445 -0.000001825 -0.000230400 16 1 -0.000045645 0.000001938 -0.000022506 17 6 -0.000423659 0.000001747 -0.000230486 18 1 -0.000045696 -0.000001958 -0.000022514 19 6 -0.000266901 -0.000002075 -0.000127400 20 6 -0.000266682 0.000001966 -0.000127357 21 8 -0.000221429 -0.000000071 -0.000080873 22 8 -0.000293437 -0.000002028 -0.000127231 23 8 -0.000293088 0.000001864 -0.000127245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425263 RMS 0.000162699 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 14.23510 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778692 -0.759659 -0.382723 2 6 0 2.010056 -1.408793 0.705437 3 6 0 2.008442 1.409442 0.706621 4 6 0 2.778886 0.762103 -0.381327 5 1 0 3.841341 -1.125940 -0.324629 6 1 0 2.371704 -1.126365 -1.365953 7 1 0 3.841507 1.128054 -0.320456 8 1 0 2.373948 1.130660 -1.364693 9 6 0 1.346384 -0.724610 1.650314 10 1 0 0.786367 -1.232409 2.450285 11 6 0 1.345317 0.723708 1.650758 12 1 0 0.784158 1.230193 2.450761 13 1 0 2.017608 2.510726 0.698419 14 1 0 2.020792 -2.510056 0.696525 15 6 0 -0.911289 -0.674350 -1.610418 16 1 0 -0.424875 -1.380228 -2.284016 17 6 0 -0.911753 0.674383 -1.610334 18 1 0 -0.425844 1.380681 -2.283854 19 6 0 -1.735366 1.136015 -0.448272 20 6 0 -1.734612 -1.136694 -0.448432 21 8 0 -2.224827 -0.000548 0.225932 22 8 0 -2.046134 2.222776 0.002267 23 8 0 -2.044689 -2.223722 0.001937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481981 0.000000 3 C 2.546558 2.818236 0.000000 4 C 1.521763 2.546555 1.481980 0.000000 5 H 1.125504 2.120058 3.294110 2.167194 0.000000 6 H 1.125546 2.121606 3.295124 2.168316 1.801164 7 H 2.167236 3.292759 2.119951 1.125516 2.253998 8 H 2.168269 3.296464 2.121711 1.125530 2.885693 9 C 2.487163 1.342147 2.425502 2.896541 3.207223 10 H 3.495538 2.138462 3.393112 3.995778 4.128480 11 C 2.896547 2.425503 1.342148 2.487160 3.681506 12 H 3.995786 3.393114 2.138463 3.495536 4.754000 13 H 3.527539 3.919532 1.101352 2.191593 4.194993 14 H 2.191593 1.101352 3.919531 3.527534 2.504582 15 C 3.889792 3.799586 4.270328 4.146259 4.944157 16 H 3.776621 3.855715 4.758908 4.298127 4.701538 17 C 4.145225 4.270759 3.799491 3.890883 5.242719 18 H 4.297023 4.759268 3.856102 3.777902 5.322648 19 C 4.896386 4.672824 3.927422 4.530206 6.019252 20 C 4.529502 3.927848 4.671982 4.897101 5.577338 21 O 5.097246 4.488576 4.487728 5.097798 6.194193 22 O 5.685252 5.489574 4.194904 5.055842 6.781086 23 O 5.055339 4.195233 5.488564 5.685853 5.996426 6 7 8 9 10 6 H 0.000000 7 H 2.887177 0.000000 8 H 2.257026 1.801157 0.000000 9 C 3.211006 3.679938 3.686216 0.000000 10 H 4.133789 4.752123 4.760102 1.100650 0.000000 11 C 3.684669 3.206266 3.211952 1.448318 2.185878 12 H 4.758253 4.127646 4.134614 2.185879 2.462603 13 H 4.197076 2.505293 2.507587 3.438611 4.312314 14 H 2.508298 4.193459 4.198589 2.133625 2.496369 15 C 3.322969 5.244210 3.756491 3.966357 4.436527 16 H 2.954342 5.324384 3.870804 4.364189 4.889024 17 C 3.752799 4.946017 3.326313 4.205733 4.796675 18 H 3.867052 4.704150 2.957397 4.801117 5.541639 19 C 4.777920 5.578343 4.210263 4.166914 4.513336 20 C 4.207586 6.019847 4.781286 3.750611 3.842792 21 O 4.992961 6.194569 4.995843 3.912375 3.941131 22 O 5.710172 5.997239 4.753780 4.786682 5.094522 23 O 4.751825 6.781271 5.713485 4.057568 3.871948 11 12 13 14 15 11 C 0.000000 12 H 1.100651 0.000000 13 H 2.133626 2.496371 0.000000 14 H 3.438612 4.312315 5.020783 0.000000 15 C 4.205010 4.795311 4.904476 4.157992 0.000000 16 H 4.800268 5.540232 5.477241 4.017639 1.090227 17 C 3.966298 4.435937 4.157362 4.905310 1.348733 18 H 4.364608 4.889104 4.017638 5.477821 2.216377 19 C 3.750538 3.842040 4.158070 5.358462 2.303716 20 C 4.165772 4.511283 5.357061 4.159339 1.497275 21 O 3.911599 3.939363 4.952575 4.954227 2.356178 22 O 4.057915 3.871809 4.132983 6.278660 3.504564 23 O 4.785195 5.092017 6.277129 4.134317 2.506958 16 17 18 19 20 16 H 0.000000 17 C 2.216376 0.000000 18 H 2.760909 1.090227 0.000000 19 C 3.379175 1.497274 2.268055 0.000000 20 C 2.268058 2.303717 3.379175 2.272709 0.000000 21 O 3.382777 2.356177 3.382774 1.409220 1.409222 22 O 4.564779 2.506955 2.925887 1.216804 3.403853 23 O 2.925895 3.504564 4.564781 3.403851 1.216803 21 22 23 21 O 0.000000 22 O 2.241679 0.000000 23 O 2.241679 4.446498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147175 0.5889584 0.5041206 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0224749369 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.930203603546E-01 A.U. after 11 cycles Convg = 0.4183D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.28D-04 Max=8.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.03D-06 Max=4.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.55D-07 Max=7.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256059 -0.000000940 0.000105252 2 6 0.000326038 0.000002350 0.000154548 3 6 0.000324344 -0.000002147 0.000153498 4 6 0.000261075 0.000000563 0.000108603 5 1 0.000020255 0.000000142 0.000002995 6 1 0.000016620 0.000000460 0.000012184 7 1 0.000021257 -0.000000610 0.000004383 8 1 0.000017963 0.000000210 0.000011826 9 6 0.000392950 -0.000001208 0.000197972 10 1 0.000038099 0.000000416 0.000018684 11 6 0.000390846 0.000001474 0.000196445 12 1 0.000037536 -0.000000307 0.000018459 13 1 0.000026667 -0.000000128 0.000012395 14 1 0.000027053 0.000000136 0.000012661 15 6 -0.000397155 -0.000001745 -0.000211419 16 1 -0.000042688 0.000001871 -0.000020501 17 6 -0.000397410 0.000001694 -0.000211529 18 1 -0.000042747 -0.000001890 -0.000020510 19 6 -0.000252800 -0.000001937 -0.000117587 20 6 -0.000252523 0.000001835 -0.000117519 21 8 -0.000213316 -0.000000075 -0.000075988 22 8 -0.000279296 -0.000002020 -0.000117442 23 8 -0.000278829 0.000001856 -0.000117409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397410 RMS 0.000152617 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.49394 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786699 -0.759657 -0.379479 2 6 0 2.020072 -1.408780 0.710094 3 6 0 2.018405 1.409434 0.711235 4 6 0 2.787065 0.762099 -0.377968 5 1 0 3.849435 -1.126018 -0.323362 6 1 0 2.377953 -1.126285 -1.361981 7 1 0 3.849836 1.127894 -0.318628 8 1 0 2.380813 1.130808 -1.360705 9 6 0 1.358261 -0.724601 1.656268 10 1 0 0.799761 -1.232399 2.457283 11 6 0 1.357123 0.723708 1.656659 12 1 0 0.797356 1.230197 2.457619 13 1 0 2.027353 2.510712 0.702857 14 1 0 2.030688 -2.510037 0.701080 15 6 0 -0.923339 -0.674348 -1.616934 16 1 0 -0.439648 -1.380253 -2.292460 17 6 0 -0.923811 0.674378 -1.616853 18 1 0 -0.440638 1.380705 -2.292308 19 6 0 -1.743171 1.136011 -0.451786 20 6 0 -1.742407 -1.136694 -0.451943 21 8 0 -2.229912 -0.000550 0.224375 22 8 0 -2.052608 2.222780 -0.000369 23 8 0 -2.051151 -2.223729 -0.000697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481974 0.000000 3 C 2.546544 2.818215 0.000000 4 C 1.521757 2.546541 1.481972 0.000000 5 H 1.125512 2.120037 3.294173 2.167163 0.000000 6 H 1.125523 2.121645 3.295053 2.168329 1.801107 7 H 2.167213 3.292571 2.119910 1.125527 2.253917 8 H 2.168273 3.296643 2.121769 1.125504 2.885514 9 C 2.487153 1.342140 2.425486 2.896528 3.207183 10 H 3.495515 2.138443 3.393090 3.995754 4.128416 11 C 2.896535 2.425488 1.342141 2.487150 3.681520 12 H 3.995764 3.393093 2.138445 3.495513 4.754029 13 H 3.527516 3.919506 1.101346 2.191573 4.195106 14 H 2.191573 1.101345 3.919504 3.527510 2.504563 15 C 3.911899 3.823365 4.291430 4.167194 4.965551 16 H 3.801835 3.881542 4.779808 4.320489 4.726332 17 C 4.165986 4.291932 3.823210 3.913199 5.262929 18 H 4.319233 4.780245 3.881879 3.803346 5.344636 19 C 4.911060 4.689129 3.946750 4.546240 6.034112 20 C 4.545351 3.947228 4.688225 4.911924 5.593331 21 O 5.109527 4.503487 4.502586 5.110235 6.206863 22 O 5.697152 5.502700 4.212014 5.069379 6.793591 23 O 5.068705 4.212389 5.501637 5.697879 6.010490 6 7 8 9 10 6 H 0.000000 7 H 2.887274 0.000000 8 H 2.257096 1.801100 0.000000 9 C 3.211067 3.679660 3.686500 0.000000 10 H 4.133852 4.751802 4.760411 1.100639 0.000000 11 C 3.684666 3.206048 3.212189 1.448310 2.185866 12 H 4.758219 4.127426 4.134829 2.185867 2.462597 13 H 4.196931 2.505406 2.507460 3.438594 4.312294 14 H 2.508303 4.193286 4.198726 2.133618 2.496355 15 C 3.341822 5.264681 3.773812 3.990247 4.458670 16 H 2.978115 5.346633 3.889550 4.388030 4.911014 17 C 3.769482 4.967773 3.345815 4.228276 4.817166 18 H 3.885224 4.729429 2.981764 4.822821 5.561072 19 C 4.788539 5.594598 4.222962 4.186245 4.531949 20 C 4.219674 6.034842 4.792532 3.772071 3.864631 21 O 5.001622 6.207380 5.005121 3.930591 3.960082 22 O 5.718400 6.011565 4.764256 4.802658 5.110218 23 O 4.761768 6.793828 5.722311 4.076396 3.892569 11 12 13 14 15 11 C 0.000000 12 H 1.100639 0.000000 13 H 2.133619 2.496358 0.000000 14 H 3.438595 4.312295 5.020751 0.000000 15 C 4.227467 4.815606 4.922663 4.179619 0.000000 16 H 4.821885 5.559486 5.495236 4.042308 1.090227 17 C 3.990110 4.457878 4.178821 4.923655 1.348726 18 H 4.388386 4.910916 4.042141 5.495971 2.216387 19 C 3.771917 3.863650 4.176105 5.372596 2.303713 20 C 4.185019 4.529693 5.371054 4.177533 1.497278 21 O 3.929733 3.958089 4.965852 4.967643 2.356174 22 O 4.076668 3.892200 4.150122 6.290063 3.504551 23 O 4.801098 5.107535 6.288411 4.151610 2.506943 16 17 18 19 20 16 H 0.000000 17 C 2.216386 0.000000 18 H 2.760958 1.090226 0.000000 19 C 3.379177 1.497277 2.268036 0.000000 20 C 2.268040 2.303714 3.379178 2.272705 0.000000 21 O 3.382763 2.356173 3.382759 1.409214 1.409216 22 O 4.564774 2.506941 2.925837 1.216796 3.403851 23 O 2.925846 3.504552 4.564776 3.403849 1.216796 21 22 23 21 O 0.000000 22 O 2.241683 0.000000 23 O 2.241682 4.446509 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1135321 0.5843158 0.5009553 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5212324469 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931139918897E-01 A.U. after 11 cycles Convg = 0.4126D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=1.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.66D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.57D-07 Max=8.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251224 -0.000000742 0.000101902 2 6 0.000308040 0.000001828 0.000141784 3 6 0.000306049 -0.000001627 0.000140528 4 6 0.000257131 0.000000318 0.000105856 5 1 0.000020076 0.000000018 0.000003756 6 1 0.000016962 0.000000457 0.000011202 7 1 0.000021211 -0.000000585 0.000005389 8 1 0.000018557 0.000000321 0.000010825 9 6 0.000362320 -0.000000876 0.000177027 10 1 0.000034550 0.000000325 0.000016579 11 6 0.000359843 0.000001146 0.000175233 12 1 0.000033893 -0.000000208 0.000016304 13 1 0.000025134 -0.000000093 0.000011334 14 1 0.000025589 0.000000097 0.000011648 15 6 -0.000372827 -0.000001670 -0.000194005 16 1 -0.000039961 0.000001809 -0.000018672 17 6 -0.000373116 0.000001648 -0.000194130 18 1 -0.000040027 -0.000001829 -0.000018680 19 6 -0.000239481 -0.000001810 -0.000108383 20 6 -0.000239147 0.000001715 -0.000108291 21 8 -0.000205212 -0.000000075 -0.000071061 22 8 -0.000265709 -0.000002019 -0.000108116 23 8 -0.000265101 0.000001853 -0.000108030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373116 RMS 0.000143210 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.75277 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.795071 -0.759655 -0.376124 2 6 0 2.030159 -1.408768 0.714650 3 6 0 2.028425 1.409426 0.715736 4 6 0 2.795653 0.762094 -0.374468 5 1 0 3.857867 -1.126127 -0.321727 6 1 0 2.384802 -1.126175 -1.358005 7 1 0 3.858563 1.127704 -0.316283 8 1 0 2.388437 1.130985 -1.356707 9 6 0 1.369932 -0.724592 1.661922 10 1 0 0.812731 -1.232389 2.463827 11 6 0 1.368703 0.723710 1.662247 12 1 0 0.810078 1.230202 2.463986 13 1 0 2.037145 2.510699 0.707178 14 1 0 2.040672 -2.510020 0.705548 15 6 0 -0.935400 -0.674345 -1.623315 16 1 0 -0.454391 -1.380276 -2.300725 17 6 0 -0.935883 0.674375 -1.623239 18 1 0 -0.455408 1.380730 -2.300585 19 6 0 -1.751055 1.136008 -0.455234 20 6 0 -1.750279 -1.136694 -0.455387 21 8 0 -2.235123 -0.000552 0.222834 22 8 0 -2.059174 2.222782 -0.002950 23 8 0 -2.057699 -2.223736 -0.003275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481967 0.000000 3 C 2.546531 2.818195 0.000000 4 C 1.521751 2.546527 1.481965 0.000000 5 H 1.125519 2.120018 3.294270 2.167132 0.000000 6 H 1.125500 2.121681 3.294948 2.168342 1.801053 7 H 2.167192 3.292351 2.119867 1.125537 2.253838 8 H 2.168275 3.296852 2.121829 1.125478 2.885302 9 C 2.487144 1.342133 2.425472 2.896515 3.207166 10 H 3.495493 2.138425 3.393070 3.995730 4.128372 11 C 2.896525 2.425474 1.342134 2.487140 3.681574 12 H 3.995743 3.393072 2.138427 3.495491 4.754104 13 H 3.527494 3.919480 1.101340 2.191554 4.195256 14 H 2.191554 1.101340 3.919478 3.527486 2.504525 15 C 3.934359 3.847077 4.312484 4.188524 4.987348 16 H 3.827306 3.907210 4.800610 4.343156 4.751483 17 C 4.187095 4.313075 3.846847 3.935923 5.283539 18 H 4.341706 4.801144 3.907485 3.829103 5.366987 19 C 4.926161 4.705539 3.966157 4.562772 6.049387 20 C 4.561650 3.966702 4.704557 4.927214 5.609748 21 O 5.122289 4.518583 4.517614 5.123193 6.219967 22 O 5.709457 5.515955 4.229247 5.083402 6.806481 23 O 5.082512 4.229678 5.514822 5.710341 6.024954 6 7 8 9 10 6 H 0.000000 7 H 2.887409 0.000000 8 H 2.257164 1.801045 0.000000 9 C 3.211104 3.679345 3.686820 0.000000 10 H 4.133895 4.751436 4.760764 1.100628 0.000000 11 C 3.684624 3.205807 3.212447 1.448302 2.185854 12 H 4.758139 4.127187 4.135065 2.185855 2.462592 13 H 4.196749 2.505536 2.507317 3.438578 4.312274 14 H 2.508326 4.193078 4.198899 2.133611 2.496343 15 C 3.361291 5.285621 3.791858 4.013709 4.480190 16 H 3.002383 5.369315 3.908871 4.411422 4.932386 17 C 3.786724 4.990026 3.366101 4.250432 4.837097 18 H 3.903821 4.755189 3.006781 4.844141 5.579981 19 C 4.799769 5.611345 4.236516 4.205322 4.550078 20 C 4.232460 6.050285 4.804551 3.793223 3.885870 21 O 5.010966 6.220661 5.015240 3.948623 3.978553 22 O 5.727182 6.026358 4.775555 4.818462 5.125527 23 O 4.772395 6.806782 5.731846 4.094993 3.912637 11 12 13 14 15 11 C 0.000000 12 H 1.100628 0.000000 13 H 2.133612 2.496346 0.000000 14 H 3.438579 4.312276 5.020720 0.000000 15 C 4.249513 4.835289 4.940822 4.201227 0.000000 16 H 4.843095 5.578167 5.513159 4.066859 1.090226 17 C 4.013473 4.479144 4.200217 4.942013 1.348720 18 H 4.411699 4.932063 4.066483 5.514089 2.216398 19 C 3.792967 3.884600 4.194214 5.386847 2.303711 20 C 4.203988 4.547566 5.385128 4.195843 1.497281 21 O 3.947661 3.976276 4.979282 4.981251 2.356171 22 O 4.095172 3.911981 4.167374 6.301597 3.504540 23 O 4.816807 5.122617 6.299791 4.169057 2.506930 16 17 18 19 20 16 H 0.000000 17 C 2.216396 0.000000 18 H 2.761006 1.090225 0.000000 19 C 3.379180 1.497279 2.268019 0.000000 20 C 2.268023 2.303711 3.379181 2.272702 0.000000 21 O 3.382749 2.356169 3.382745 1.409208 1.409210 22 O 4.564770 2.506927 2.925790 1.216790 3.403850 23 O 2.925799 3.504540 4.564772 3.403848 1.216789 21 22 23 21 O 0.000000 22 O 2.241686 0.000000 23 O 2.241685 4.446519 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1124402 0.5796982 0.4977762 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0223174559 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932018138814E-01 A.U. after 11 cycles Convg = 0.3954D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.25D-04 Max=8.52D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=1.82D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=8.42D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 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 0.000246622 -0.000000563 0.000098744 2 6 0.000291160 0.000001337 0.000129908 3 6 0.000288809 -0.000001138 0.000128389 4 6 0.000253623 0.000000095 0.000103439 5 1 0.000019894 -0.000000111 0.000004440 6 1 0.000017251 0.000000473 0.000010289 7 1 0.000021168 -0.000000582 0.000006378 8 1 0.000019164 0.000000432 0.000009909 9 6 0.000333409 -0.000000555 0.000157453 10 1 0.000031205 0.000000241 0.000014615 11 6 0.000330457 0.000000831 0.000155323 12 1 0.000030436 -0.000000119 0.000014272 13 1 0.000023688 -0.000000061 0.000010339 14 1 0.000024226 0.000000061 0.000010713 15 6 -0.000350311 -0.000001600 -0.000178038 16 1 -0.000037444 0.000001753 -0.000016999 17 6 -0.000350655 0.000001610 -0.000178192 18 1 -0.000037522 -0.000001773 -0.000017009 19 6 -0.000226910 -0.000001689 -0.000099780 20 6 -0.000226507 0.000001597 -0.000099663 21 8 -0.000197150 -0.000000079 -0.000066148 22 8 -0.000252688 -0.000002026 -0.000099266 23 8 -0.000251926 0.000001865 -0.000099118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350655 RMS 0.000134453 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.01160 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.803823 -0.759655 -0.372655 2 6 0 2.040316 -1.408756 0.719100 3 6 0 2.038496 1.409418 0.720117 4 6 0 2.804678 0.762089 -0.370814 5 1 0 3.866646 -1.126279 -0.319714 6 1 0 2.392264 -1.126025 -1.354028 7 1 0 3.867717 1.127473 -0.313371 8 1 0 2.396882 1.131199 -1.352701 9 6 0 1.381369 -0.724582 1.667256 10 1 0 0.825234 -1.232377 2.469888 11 6 0 1.380024 0.723712 1.667496 12 1 0 0.822266 1.230208 2.469823 13 1 0 2.046976 2.510686 0.711372 14 1 0 2.050747 -2.510003 0.709928 15 6 0 -0.947476 -0.674341 -1.629561 16 1 0 -0.469109 -1.380297 -2.308813 17 6 0 -0.947973 0.674372 -1.629491 18 1 0 -0.470158 1.380755 -2.308687 19 6 0 -1.759014 1.136005 -0.458611 20 6 0 -1.758222 -1.136694 -0.458759 21 8 0 -2.240454 -0.000555 0.221316 22 8 0 -2.065826 2.222785 -0.005469 23 8 0 -2.064328 -2.223743 -0.005789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481960 0.000000 3 C 2.546518 2.818175 0.000000 4 C 1.521745 2.546514 1.481958 0.000000 5 H 1.125526 2.120003 3.294411 2.167100 0.000000 6 H 1.125478 2.121712 3.294799 2.168356 1.801002 7 H 2.167173 3.292089 2.119821 1.125548 2.253762 8 H 2.168275 3.297100 2.121891 1.125452 2.885043 9 C 2.487135 1.342127 2.425458 2.896503 3.207181 10 H 3.495473 2.138409 3.393050 3.995708 4.128356 11 C 2.896515 2.425461 1.342128 2.487131 3.681679 12 H 3.995723 3.393053 2.138411 3.495470 4.754240 13 H 3.527472 3.919455 1.101335 2.191535 4.195456 14 H 2.191535 1.101334 3.919453 3.527464 2.504464 15 C 3.957187 3.870720 4.333482 4.210277 5.009562 16 H 3.853049 3.932719 4.821308 4.366158 4.777009 17 C 4.208567 4.334186 3.870393 3.959084 5.304566 18 H 4.364462 4.821965 3.932915 3.855211 5.389722 19 C 4.941699 4.722046 3.985628 4.579825 6.065086 20 C 4.578409 3.986259 4.720964 4.942991 5.626596 21 O 5.135539 4.533851 4.532796 5.136691 6.233509 22 O 5.722172 5.529330 4.246587 5.097932 6.819766 23 O 5.096768 4.247090 5.528107 5.723256 6.039821 6 7 8 9 10 6 H 0.000000 7 H 2.887591 0.000000 8 H 2.257229 1.800993 0.000000 9 C 3.211109 3.678984 3.687185 0.000000 10 H 4.133912 4.751013 4.761172 1.100618 0.000000 11 C 3.684530 3.205538 3.212731 1.448295 2.185843 12 H 4.758000 4.126923 4.135325 2.185844 2.462586 13 H 4.196518 2.505688 2.507153 3.438562 4.312256 14 H 2.508374 4.192821 4.199118 2.133605 2.496331 15 C 3.381390 5.307068 3.810690 4.036712 4.501043 16 H 3.027165 5.392473 3.928825 4.434338 4.953099 17 C 3.804536 5.012817 3.387234 4.272171 4.856425 18 H 3.922854 4.781485 3.032509 4.865051 5.598328 19 C 4.811617 5.628611 4.250987 4.224109 4.567677 20 C 4.245957 6.066200 4.817402 3.814027 3.906453 21 O 5.021002 6.234428 5.026259 3.966429 3.996487 22 O 5.736524 6.041642 4.787730 4.834059 5.140405 23 O 4.783717 6.820148 5.742143 4.113318 3.932093 11 12 13 14 15 11 C 0.000000 12 H 1.100618 0.000000 13 H 2.133606 2.496335 0.000000 14 H 3.438563 4.312258 5.020690 0.000000 15 C 4.271112 4.854301 4.958942 4.222819 0.000000 16 H 4.863865 5.596226 5.530999 4.091297 1.090225 17 C 4.036351 4.499674 4.221541 4.960388 1.348714 18 H 4.434514 4.952492 4.090656 5.532178 2.216408 19 C 3.813643 3.904817 4.212383 5.401216 2.303709 20 C 4.222637 4.564836 5.399270 4.214268 1.497283 21 O 3.965333 3.993847 4.992849 4.995045 2.356168 22 O 4.113382 3.931075 4.184721 6.313259 3.504529 23 O 4.832281 5.137203 6.311256 4.186651 2.506919 16 17 18 19 20 16 H 0.000000 17 C 2.216406 0.000000 18 H 2.761052 1.090225 0.000000 19 C 3.379183 1.497282 2.268002 0.000000 20 C 2.268007 2.303709 3.379185 2.272699 0.000000 21 O 3.382736 2.356166 3.382732 1.409203 1.409206 22 O 4.564767 2.506915 2.925745 1.216783 3.403849 23 O 2.925756 3.504530 4.564770 3.403846 1.216782 21 22 23 21 O 0.000000 22 O 2.241688 0.000000 23 O 2.241687 4.446527 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114428 0.5751086 0.4945861 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5260008657 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932842486033E-01 A.U. after 11 cycles Convg = 0.3802D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.23D-04 Max=8.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.84D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.60D-07 Max=8.56D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.02D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242125 -0.000000403 0.000095721 2 6 0.000275342 0.000000902 0.000118911 3 6 0.000272547 -0.000000710 0.000117041 4 6 0.000250481 -0.000000088 0.000101338 5 1 0.000019686 -0.000000247 0.000005035 6 1 0.000017474 0.000000511 0.000009452 7 1 0.000021097 -0.000000612 0.000007350 8 1 0.000019796 0.000000542 0.000009100 9 6 0.000306245 -0.000000271 0.000139230 10 1 0.000028076 0.000000167 0.000012781 11 6 0.000302702 0.000000560 0.000136672 12 1 0.000027172 -0.000000042 0.000012343 13 1 0.000022320 -0.000000035 0.000009402 14 1 0.000022965 0.000000029 0.000009856 15 6 -0.000329477 -0.000001534 -0.000163409 16 1 -0.000035122 0.000001701 -0.000015474 17 6 -0.000329878 0.000001577 -0.000163593 18 1 -0.000035210 -0.000001722 -0.000015482 19 6 -0.000215065 -0.000001576 -0.000091747 20 6 -0.000214576 0.000001492 -0.000091595 21 8 -0.000189161 -0.000000080 -0.000061308 22 8 -0.000240239 -0.000002038 -0.000090917 23 8 -0.000239297 0.000001876 -0.000090704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329878 RMS 0.000126318 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.27043 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812961 -0.759655 -0.369072 2 6 0 2.050538 -1.408745 0.723438 3 6 0 2.048607 1.409411 0.724366 4 6 0 2.814164 0.762083 -0.366995 5 1 0 3.875778 -1.126485 -0.317328 6 1 0 2.400342 -1.125822 -1.350052 7 1 0 3.877325 1.127191 -0.309835 8 1 0 2.406214 1.131460 -1.348688 9 6 0 1.392548 -0.724572 1.672251 10 1 0 0.837237 -1.232364 2.475442 11 6 0 1.391055 0.723715 1.672384 12 1 0 0.833864 1.230215 2.475089 13 1 0 2.056833 2.510673 0.715426 14 1 0 2.060919 -2.509986 0.714221 15 6 0 -0.959565 -0.674338 -1.635671 16 1 0 -0.483802 -1.380316 -2.316725 17 6 0 -0.960080 0.674371 -1.635608 18 1 0 -0.484892 1.380779 -2.316617 19 6 0 -1.767044 1.136002 -0.461911 20 6 0 -1.766232 -1.136694 -0.462053 21 8 0 -2.245895 -0.000558 0.219831 22 8 0 -2.072557 2.222786 -0.007918 23 8 0 -2.071030 -2.223749 -0.008231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481953 0.000000 3 C 2.546505 2.818156 0.000000 4 C 1.521740 2.546500 1.481951 0.000000 5 H 1.125532 2.119992 3.294609 2.167068 0.000000 6 H 1.125457 2.121737 3.294591 2.168371 1.800953 7 H 2.167157 3.291774 2.119771 1.125559 2.253690 8 H 2.168272 3.297401 2.121955 1.125426 2.884725 9 C 2.487128 1.342121 2.425445 2.896491 3.207240 10 H 3.495454 2.138394 3.393031 3.995686 4.128378 11 C 2.896506 2.425448 1.342122 2.487122 3.681853 12 H 3.995705 3.393034 2.138397 3.495450 4.754458 13 H 3.527451 3.919431 1.101329 2.191518 4.195720 14 H 2.191517 1.101328 3.919429 3.527441 2.504372 15 C 3.980390 3.894287 4.354410 4.232479 5.032198 16 H 3.879075 3.958066 4.841892 4.389522 4.802912 17 C 4.230411 4.355260 3.893836 3.982711 5.326018 18 H 4.387508 4.842705 3.958159 3.881699 5.412854 19 C 4.957678 4.738641 4.005146 4.597422 6.081216 20 C 4.595629 4.005887 4.737429 4.959275 5.643875 21 O 5.149278 4.549280 4.548112 5.150746 6.247491 22 O 5.735300 5.542816 4.264014 5.112987 6.833451 23 O 5.111472 4.264609 5.541476 5.736639 6.055085 6 7 8 9 10 6 H 0.000000 7 H 2.887836 0.000000 8 H 2.257290 1.800944 0.000000 9 C 3.211069 3.678561 3.687608 0.000000 10 H 4.133891 4.750516 4.761651 1.100608 0.000000 11 C 3.684367 3.205233 3.213048 1.448288 2.185832 12 H 4.757779 4.126629 4.135614 2.185834 2.462581 13 H 4.196223 2.505868 2.506963 3.438547 4.312238 14 H 2.508453 4.192503 4.199399 2.133599 2.496321 15 C 3.402116 5.329058 3.830371 4.059226 4.521188 16 H 3.052461 5.416146 3.949470 4.456751 4.973118 17 C 3.822914 5.036189 3.409280 4.293464 4.875112 18 H 3.942319 4.808370 3.059011 4.885526 5.616082 19 C 4.824080 5.646424 4.266436 4.242571 4.584700 20 C 4.260164 6.082604 4.831144 3.834448 3.926331 21 O 5.031727 6.248695 5.038238 3.983967 4.013830 22 O 5.746418 6.057440 4.800839 4.849417 5.154807 23 O 4.795737 6.833937 5.753257 4.131334 3.950885 11 12 13 14 15 11 C 0.000000 12 H 1.100608 0.000000 13 H 2.133600 2.496325 0.000000 14 H 3.438548 4.312241 5.020661 0.000000 15 C 4.292225 4.872582 4.977008 4.244399 0.000000 16 H 4.884161 5.613608 5.548745 4.115628 1.090225 17 C 4.058705 4.519405 4.242774 4.978780 1.348709 18 H 4.456798 4.972146 4.114646 5.550242 2.216418 19 C 3.833899 3.924228 4.230588 5.415700 2.303707 20 C 4.240920 4.581436 5.413462 4.232804 1.497285 21 O 3.982699 4.010724 5.006532 5.009022 2.356165 22 O 4.131252 3.949406 4.202139 6.325048 3.504519 23 O 4.847478 5.151228 6.322791 4.204387 2.506908 16 17 18 19 20 16 H 0.000000 17 C 2.216416 0.000000 18 H 2.761096 1.090225 0.000000 19 C 3.379187 1.497284 2.267987 0.000000 20 C 2.267992 2.303708 3.379188 2.272697 0.000000 21 O 3.382724 2.356163 3.382720 1.409198 1.409201 22 O 4.564765 2.506905 2.925704 1.216777 3.403848 23 O 2.925716 3.504520 4.564767 3.403845 1.216776 21 22 23 21 O 0.000000 22 O 2.241690 0.000000 23 O 2.241689 4.446535 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1105411 0.5705501 0.4913879 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0326129777 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933616982978E-01 A.U. after 11 cycles Convg = 0.3656D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.07D-06 Max=4.88D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=8.67D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.06D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237588 -0.000000267 0.000092767 2 6 0.000260549 0.000000542 0.000108780 3 6 0.000257193 -0.000000363 0.000106434 4 6 0.000247640 -0.000000213 0.000099548 5 1 0.000019429 -0.000000393 0.000005525 6 1 0.000017614 0.000000580 0.000008698 7 1 0.000020966 -0.000000686 0.000008311 8 1 0.000020464 0.000000645 0.000008425 9 6 0.000280842 -0.000000027 0.000122319 10 1 0.000025179 0.000000106 0.000011070 11 6 0.000276556 0.000000335 0.000119225 12 1 0.000024112 0.000000014 0.000010499 13 1 0.000021022 -0.000000017 0.000008521 14 1 0.000021802 0.000000002 0.000009077 15 6 -0.000310173 -0.000001470 -0.000150004 16 1 -0.000032975 0.000001653 -0.000014081 17 6 -0.000310645 0.000001551 -0.000150224 18 1 -0.000033078 -0.000001675 -0.000014089 19 6 -0.000203892 -0.000001466 -0.000084281 20 6 -0.000203304 0.000001390 -0.000084083 21 8 -0.000181293 -0.000000081 -0.000056581 22 8 -0.000228372 -0.000002056 -0.000083068 23 8 -0.000227225 0.000001897 -0.000082786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310645 RMS 0.000118773 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: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.52926 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822484 -0.759656 -0.365378 2 6 0 2.060822 -1.408734 0.727662 3 6 0 2.058747 1.409403 0.728475 4 6 0 2.824134 0.762076 -0.362996 5 1 0 3.885257 -1.126763 -0.314585 6 1 0 2.409018 -1.125549 -1.346081 7 1 0 3.887413 1.126841 -0.305612 8 1 0 2.416503 1.131785 -1.344667 9 6 0 1.403447 -0.724562 1.676894 10 1 0 0.848709 -1.232349 2.480471 11 6 0 1.401762 0.723719 1.676887 12 1 0 0.844814 1.230223 2.479746 13 1 0 2.066698 2.510661 0.719326 14 1 0 2.071192 -2.509970 0.718429 15 6 0 -0.971667 -0.674333 -1.641643 16 1 0 -0.498470 -1.380333 -2.324461 17 6 0 -0.972203 0.674370 -1.641590 18 1 0 -0.499610 1.380804 -2.324375 19 6 0 -1.775139 1.136000 -0.465130 20 6 0 -1.774301 -1.136695 -0.465263 21 8 0 -2.251439 -0.000561 0.218388 22 8 0 -2.079362 2.222786 -0.010292 23 8 0 -2.077796 -2.223754 -0.010595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481947 0.000000 3 C 2.546493 2.818138 0.000000 4 C 1.521735 2.546487 1.481945 0.000000 5 H 1.125537 2.119988 3.294883 2.167035 0.000000 6 H 1.125437 2.121755 3.294307 2.168388 1.800907 7 H 2.167145 3.291387 2.119716 1.125570 2.253623 8 H 2.168266 3.297771 2.122022 1.125400 2.884328 9 C 2.487121 1.342115 2.425433 2.896480 3.207356 10 H 3.495437 2.138380 3.393012 3.995665 4.128451 11 C 2.896498 2.425437 1.342117 2.487114 3.682118 12 H 3.995688 3.393017 2.138384 3.495433 4.754783 13 H 3.527431 3.919408 1.101324 2.191502 4.196068 14 H 2.191501 1.101323 3.919406 3.527419 2.504239 15 C 4.003963 3.917773 4.375252 4.255152 5.055244 16 H 3.905379 3.983244 4.862346 4.413271 4.829179 17 C 4.252622 4.376290 3.917159 4.006827 5.347891 18 H 4.410845 4.863360 3.983203 3.908594 5.436379 19 C 4.974093 4.755315 4.024689 4.615578 6.097774 20 C 4.613304 4.025574 4.753934 4.976082 5.661573 21 O 5.163497 4.564856 4.563539 5.165372 6.261903 22 O 5.748838 5.556405 4.281508 5.128581 6.847536 23 O 5.126617 4.282224 5.554912 5.750503 6.070734 6 7 8 9 10 6 H 0.000000 7 H 2.888163 0.000000 8 H 2.257347 1.800898 0.000000 9 C 3.210971 3.678058 3.688107 0.000000 10 H 4.133820 4.749921 4.762224 1.100599 0.000000 11 C 3.684113 3.204882 3.213410 1.448282 2.185821 12 H 4.757451 4.126295 4.135943 2.185824 2.462575 13 H 4.195844 2.506085 2.506736 3.438532 4.312221 14 H 2.508575 4.192101 4.199760 2.133593 2.496311 15 C 3.423447 5.351623 3.850968 4.081223 4.540592 16 H 3.078251 5.440371 3.970869 4.478634 4.992410 17 C 3.841834 5.060181 3.432305 4.314285 4.893126 18 H 3.962195 4.835894 3.086350 4.905543 5.633212 19 C 4.837132 5.664806 4.282927 4.260677 4.601110 20 C 4.275059 6.099516 4.845843 3.854449 3.945463 21 O 5.043116 6.263475 5.051240 4.001201 4.030539 22 O 5.756842 6.073772 4.814939 4.864506 5.168700 23 O 4.808438 6.848156 5.765250 4.149006 3.968971 11 12 13 14 15 11 C 0.000000 12 H 1.100599 0.000000 13 H 2.133594 2.496317 0.000000 14 H 3.438534 4.312224 5.020633 0.000000 15 C 4.312813 4.890070 4.995000 4.265969 0.000000 16 H 4.903947 5.630259 5.566377 4.139858 1.090225 17 C 4.080494 4.538273 4.263895 4.997195 1.348704 18 H 4.478513 4.990965 4.138433 5.568286 2.216428 19 C 3.853688 3.942756 4.248804 5.430301 2.303705 20 C 4.258794 4.597297 5.427682 4.251450 1.497288 21 O 3.999710 4.026829 5.020307 5.023178 2.356162 22 O 4.148735 3.966897 4.219600 6.336964 3.504510 23 O 4.862357 5.164630 6.334374 4.222262 2.506899 16 17 18 19 20 16 H 0.000000 17 C 2.216425 0.000000 18 H 2.761137 1.090224 0.000000 19 C 3.379190 1.497287 2.267972 0.000000 20 C 2.267978 2.303706 3.379192 2.272695 0.000000 21 O 3.382713 2.356161 3.382709 1.409194 1.409198 22 O 4.564763 2.506895 2.925667 1.216771 3.403846 23 O 2.925680 3.504512 4.564766 3.403843 1.216770 21 22 23 21 O 0.000000 22 O 2.241691 0.000000 23 O 2.241690 4.446540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1097357 0.5660264 0.4881851 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5425393882 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934345429068E-01 A.U. after 11 cycles Convg = 0.3497D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.93D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.20D-04 Max=8.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.64D-07 Max=8.75D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232877 -0.000000154 0.000089814 2 6 0.000246724 0.000000276 0.000099503 3 6 0.000242672 -0.000000124 0.000096517 4 6 0.000245055 -0.000000266 0.000098066 5 1 0.000019101 -0.000000550 0.000005889 6 1 0.000017653 0.000000685 0.000008032 7 1 0.000020730 -0.000000821 0.000009270 8 1 0.000021191 0.000000740 0.000007919 9 6 0.000257240 0.000000161 0.000106703 10 1 0.000022523 0.000000059 0.000009471 11 6 0.000251993 0.000000180 0.000102915 12 1 0.000021262 0.000000045 0.000008715 13 1 0.000019782 -0.000000009 0.000007680 14 1 0.000020730 -0.000000017 0.000008374 15 6 -0.000292255 -0.000001405 -0.000137713 16 1 -0.000030989 0.000001605 -0.000012810 17 6 -0.000292797 0.000001530 -0.000137972 18 1 -0.000031103 -0.000001631 -0.000012816 19 6 -0.000193362 -0.000001369 -0.000077334 20 6 -0.000192661 0.000001296 -0.000077103 21 8 -0.000173587 -0.000000080 -0.000052018 22 8 -0.000217085 -0.000002072 -0.000075739 23 8 -0.000215692 0.000001918 -0.000075364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292797 RMS 0.000111786 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.78808 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.832384 -0.759658 -0.361580 2 6 0 2.071166 -1.408723 0.731769 3 6 0 2.068900 1.409396 0.732432 4 6 0 2.834611 0.762067 -0.358803 5 1 0 3.895069 -1.127134 -0.311522 6 1 0 2.418253 -1.125185 -1.342119 7 1 0 3.898008 1.126400 -0.300632 8 1 0 2.427823 1.132194 -1.340637 9 6 0 1.414049 -0.724551 1.681172 10 1 0 0.859635 -1.232332 2.484964 11 6 0 1.412113 0.723724 1.680983 12 1 0 0.855059 1.230232 2.483755 13 1 0 2.076547 2.510649 0.723054 14 1 0 2.081576 -2.509954 0.722560 15 6 0 -0.983775 -0.674328 -1.647474 16 1 0 -0.513106 -1.380347 -2.332018 17 6 0 -0.984337 0.674371 -1.647432 18 1 0 -0.514308 1.380830 -2.331960 19 6 0 -1.783293 1.135998 -0.468262 20 6 0 -1.782423 -1.136696 -0.468383 21 8 0 -2.257075 -0.000564 0.216993 22 8 0 -2.086232 2.222785 -0.012585 23 8 0 -2.084617 -2.223758 -0.012874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481941 0.000000 3 C 2.546481 2.818121 0.000000 4 C 1.521730 2.546474 1.481939 0.000000 5 H 1.125541 2.119993 3.295257 2.167000 0.000000 6 H 1.125420 2.121762 3.293920 2.168406 1.800866 7 H 2.167137 3.290904 2.119656 1.125582 2.253561 8 H 2.168255 3.298232 2.122094 1.125375 2.883825 9 C 2.487115 1.342111 2.425421 2.896468 3.207548 10 H 3.495421 2.138367 3.392995 3.995643 4.128591 11 C 2.896491 2.425426 1.342112 2.487107 3.682502 12 H 3.995673 3.393001 2.138373 3.495416 4.755250 13 H 3.527411 3.919386 1.101319 2.191487 4.196526 14 H 2.191485 1.101318 3.919383 3.527397 2.504051 15 C 4.027887 3.941167 4.395986 4.278315 5.078673 16 H 3.931944 4.008248 4.882650 4.437423 4.855772 17 C 4.275186 4.397269 3.940339 4.031453 5.370165 18 H 4.434460 4.883924 4.008027 3.935920 5.460279 19 C 4.990928 4.772057 4.044231 4.634311 6.114746 20 C 4.631416 4.045308 4.770454 4.993427 5.679667 21 O 5.178182 4.580565 4.579053 5.180581 6.276732 22 O 5.762772 5.570087 4.299043 5.144730 6.862017 23 O 5.142187 4.299919 5.568393 5.764861 6.086741 6 7 8 9 10 6 H 0.000000 7 H 2.888599 0.000000 8 H 2.257400 1.800857 0.000000 9 C 3.210797 3.677447 3.688708 0.000000 10 H 4.133683 4.749196 4.762922 1.100590 0.000000 11 C 3.683738 3.204469 3.213831 1.448276 2.185811 12 H 4.756981 4.125909 4.136323 2.185814 2.462569 13 H 4.195353 2.506352 2.506463 3.438519 4.312204 14 H 2.508751 4.191588 4.200228 2.133588 2.496303 15 C 3.445332 5.374794 3.872554 4.102678 4.559230 16 H 3.104493 5.465184 3.993089 4.499965 5.010952 17 C 3.861248 5.084830 3.456380 4.334609 4.910442 18 H 3.982437 4.864109 3.114591 4.925079 5.649698 19 C 4.850728 5.683781 4.300530 4.278399 4.616881 20 C 4.290597 6.116947 4.861570 3.874001 3.963821 21 O 5.055126 6.278776 5.065336 4.018100 4.046582 22 O 5.767750 6.090661 4.830093 4.879299 5.182057 23 O 4.821783 6.862810 5.778191 4.166302 3.986319 11 12 13 14 15 11 C 0.000000 12 H 1.100591 0.000000 13 H 2.133589 2.496310 0.000000 14 H 3.438521 4.312209 5.020606 0.000000 15 C 4.332835 4.906701 5.012889 4.287536 0.000000 16 H 4.923186 5.646119 5.583871 4.163992 1.090225 17 C 4.101677 4.556212 4.284872 5.015636 1.348699 18 H 4.499622 5.008887 4.161986 5.586314 2.216437 19 C 3.872963 3.960326 4.266997 5.445019 2.303704 20 C 4.276213 4.612351 5.441902 4.270208 1.497290 21 O 4.016317 4.042085 5.034140 5.037513 2.356160 22 O 4.165786 3.983474 4.237069 6.349006 3.504503 23 O 4.876876 5.177345 6.345982 4.240276 2.506891 16 17 18 19 20 16 H 0.000000 17 C 2.216434 0.000000 18 H 2.761177 1.090225 0.000000 19 C 3.379194 1.497289 2.267958 0.000000 20 C 2.267965 2.303705 3.379196 2.272694 0.000000 21 O 3.382704 2.356158 3.382698 1.409190 1.409195 22 O 4.564762 2.506887 2.925633 1.216766 3.403845 23 O 2.925648 3.504504 4.564766 3.403841 1.216764 21 22 23 21 O 0.000000 22 O 2.241691 0.000000 23 O 2.241690 4.446544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1090270 0.5615417 0.4849815 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0562137201 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935031382422E-01 A.U. after 11 cycles Convg = 0.3484D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=8.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.65D-07 Max=8.82D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227832 -0.000000048 0.000086775 2 6 0.000233835 0.000000123 0.000091082 3 6 0.000228900 -0.000000012 0.000087215 4 6 0.000242701 -0.000000217 0.000096899 5 1 0.000018683 -0.000000728 0.000006103 6 1 0.000017564 0.000000837 0.000007455 7 1 0.000020336 -0.000001037 0.000010240 8 1 0.000022008 0.000000817 0.000007627 9 6 0.000235428 0.000000285 0.000092340 10 1 0.000020123 0.000000030 0.000007987 11 6 0.000228973 0.000000102 0.000087670 12 1 0.000018631 0.000000039 0.000006970 13 1 0.000018596 -0.000000016 0.000006881 14 1 0.000019757 -0.000000027 0.000007751 15 6 -0.000275566 -0.000001339 -0.000126427 16 1 -0.000029141 0.000001559 -0.000011649 17 6 -0.000276196 0.000001513 -0.000126727 18 1 -0.000029268 -0.000001588 -0.000011652 19 6 -0.000183433 -0.000001274 -0.000070898 20 6 -0.000182608 0.000001210 -0.000070614 21 8 -0.000166078 -0.000000079 -0.000047657 22 8 -0.000206376 -0.000002087 -0.000068922 23 8 -0.000204700 0.000001939 -0.000068449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276196 RMS 0.000105318 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.04691 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.842639 -0.759662 -0.357692 2 6 0 2.081567 -1.408714 0.735759 3 6 0 2.079048 1.409389 0.736226 4 6 0 2.845615 0.762056 -0.354398 5 1 0 3.905183 -1.127628 -0.308204 6 1 0 2.427976 -1.124699 -1.338171 7 1 0 3.909137 1.125837 -0.294809 8 1 0 2.440264 1.132716 -1.336597 9 6 0 1.424340 -0.724538 1.685078 10 1 0 0.870009 -1.232312 2.488921 11 6 0 1.422075 0.723730 1.684652 12 1 0 0.864542 1.230243 2.487077 13 1 0 2.086350 2.510637 0.726589 14 1 0 2.092086 -2.509939 0.726624 15 6 0 -0.995882 -0.674322 -1.653160 16 1 0 -0.527701 -1.380357 -2.339391 17 6 0 -0.996476 0.674373 -1.653132 18 1 0 -0.528978 1.380856 -2.339367 19 6 0 -1.791498 1.135996 -0.471302 20 6 0 -1.790588 -1.136696 -0.471409 21 8 0 -2.262795 -0.000568 0.215654 22 8 0 -2.093160 2.222784 -0.014793 23 8 0 -2.091483 -2.223762 -0.015062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481936 0.000000 3 C 2.546470 2.818104 0.000000 4 C 1.521725 2.546460 1.481933 0.000000 5 H 1.125543 2.120010 3.295763 2.166962 0.000000 6 H 1.125405 2.121756 3.293398 2.168427 1.800829 7 H 2.167136 3.290293 2.119589 1.125595 2.253508 8 H 2.168238 3.298816 2.122173 1.125350 2.883181 9 C 2.487110 1.342106 2.425409 2.896455 3.207840 10 H 3.495407 2.138356 3.392978 3.995622 4.128819 11 C 2.896484 2.425416 1.342108 2.487099 3.683046 12 H 3.995660 3.392986 2.138363 3.495401 4.755906 13 H 3.527392 3.919364 1.101315 2.191472 4.197133 14 H 2.191470 1.101313 3.919361 3.527374 2.503792 15 C 4.052131 3.964462 4.416584 4.301984 5.102434 16 H 3.958736 4.033068 4.902779 4.461995 4.882628 17 C 4.298072 4.418190 3.963348 4.056607 5.392801 18 H 4.458324 4.904391 4.032603 3.963697 5.484515 19 C 5.008159 4.788860 4.063742 4.653635 6.132110 20 C 4.649934 4.065075 4.786964 5.011321 5.698116 21 O 5.193304 4.596397 4.594625 5.196385 6.291951 22 O 5.777082 5.583856 4.316592 5.161449 6.876879 23 O 5.158153 4.317683 5.581895 5.779724 6.103069 6 7 8 9 10 6 H 0.000000 7 H 2.889179 0.000000 8 H 2.257449 1.800821 0.000000 9 C 3.210522 3.676691 3.689447 0.000000 10 H 4.133458 4.748296 4.763785 1.100582 0.000000 11 C 3.683203 3.203971 3.214331 1.448270 2.185801 12 H 4.756322 4.125451 4.136773 2.185805 2.462562 13 H 4.194712 2.506686 2.506125 3.438505 4.312188 14 H 2.509001 4.190927 4.200838 2.133583 2.496296 15 C 3.467688 5.398602 3.895215 4.123571 4.577088 16 H 3.131106 5.490615 4.016211 4.520721 5.028729 17 C 3.881073 5.110176 3.481588 4.354418 4.927050 18 H 4.002971 4.893068 3.143807 4.944117 5.665525 19 C 4.864788 5.703375 4.319324 4.295717 4.632000 20 C 4.306704 6.134909 4.878411 3.893081 3.981391 21 O 5.067679 6.294609 5.080609 4.034638 4.061945 22 O 5.779069 6.108131 4.846375 4.893779 5.194867 23 O 4.835707 6.877900 5.792161 4.183200 4.002917 11 12 13 14 15 11 C 0.000000 12 H 1.100583 0.000000 13 H 2.133585 2.496305 0.000000 14 H 3.438509 4.312194 5.020579 0.000000 15 C 4.352247 4.922409 5.030639 4.309107 0.000000 16 H 4.941835 5.661128 5.601190 4.188041 1.090226 17 C 4.122211 4.573151 4.305665 5.034113 1.348695 18 H 4.520083 5.025847 4.185264 5.604334 2.216447 19 C 3.891677 3.976863 4.285124 5.459862 2.303703 20 C 4.293133 4.626528 5.456088 4.289083 1.497292 21 O 4.032472 4.056414 5.047997 5.052031 2.356158 22 O 4.182362 3.999061 4.254505 6.361182 3.504496 23 O 4.890995 5.189310 6.357584 4.258432 2.506885 16 17 18 19 20 16 H 0.000000 17 C 2.216442 0.000000 18 H 2.761213 1.090225 0.000000 19 C 3.379198 1.497291 2.267946 0.000000 20 C 2.267953 2.303705 3.379201 2.272693 0.000000 21 O 3.382695 2.356156 3.382689 1.409187 1.409192 22 O 4.564761 2.506880 2.925603 1.216761 3.403844 23 O 2.925620 3.504497 4.564766 3.403840 1.216759 21 22 23 21 O 0.000000 22 O 2.241690 0.000000 23 O 2.241689 4.446546 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084153 0.5571004 0.4817813 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5741099709 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935678148559E-01 A.U. after 11 cycles Convg = 0.3446D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=8.73D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.09D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=8.88D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222291 0.000000070 0.000083537 2 6 0.000221834 0.000000095 0.000083518 3 6 0.000215802 -0.000000052 0.000078451 4 6 0.000240593 -0.000000037 0.000096075 5 1 0.000018157 -0.000000930 0.000006138 6 1 0.000017318 0.000001048 0.000006965 7 1 0.000019716 -0.000001371 0.000011237 8 1 0.000022962 0.000000864 0.000007618 9 6 0.000215455 0.000000329 0.000079223 10 1 0.000017983 0.000000016 0.000006614 11 6 0.000207426 0.000000125 0.000073396 12 1 0.000016215 -0.000000012 0.000005228 13 1 0.000017442 -0.000000041 0.000006102 14 1 0.000018879 -0.000000024 0.000007210 15 6 -0.000259956 -0.000001271 -0.000116034 16 1 -0.000027414 0.000001511 -0.000010586 17 6 -0.000260694 0.000001497 -0.000116393 18 1 -0.000027556 -0.000001545 -0.000010587 19 6 -0.000174075 -0.000001186 -0.000064942 20 6 -0.000173089 0.000001126 -0.000064599 21 8 -0.000158809 -0.000000074 -0.000043528 22 8 -0.000196240 -0.000002098 -0.000062616 23 8 -0.000194242 0.000001960 -0.000062026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260694 RMS 0.000099334 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.30573 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853215 -0.759667 -0.353735 2 6 0 2.092027 -1.408704 0.739637 3 6 0 2.089169 1.409381 0.739841 4 6 0 2.857172 0.762043 -0.349762 5 1 0 3.915555 -1.128286 -0.304726 6 1 0 2.438077 -1.124050 -1.334243 7 1 0 3.920831 1.125111 -0.288037 8 1 0 2.453933 1.133388 -1.332543 9 6 0 1.434318 -0.724525 1.688614 10 1 0 0.879845 -1.232289 2.492354 11 6 0 1.431617 0.723737 1.687872 12 1 0 0.873202 1.230256 2.489670 13 1 0 2.096067 2.510625 0.729903 14 1 0 2.102742 -2.509924 0.730639 15 6 0 -1.007974 -0.674315 -1.658697 16 1 0 -0.542239 -1.380364 -2.346576 17 6 0 -1.008608 0.674377 -1.658686 18 1 0 -0.543608 1.380883 -2.346593 19 6 0 -1.799746 1.135995 -0.474248 20 6 0 -1.798786 -1.136697 -0.474336 21 8 0 -2.268589 -0.000572 0.214374 22 8 0 -2.100140 2.222781 -0.016912 23 8 0 -2.098385 -2.223766 -0.017156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481931 0.000000 3 C 2.546458 2.818087 0.000000 4 C 1.521720 2.546445 1.481928 0.000000 5 H 1.125543 2.120043 3.296447 2.166921 0.000000 6 H 1.125394 2.121735 3.292694 2.168453 1.800796 7 H 2.167143 3.289507 2.119511 1.125610 2.253465 8 H 2.168213 3.299567 2.122263 1.125326 2.882346 9 C 2.487105 1.342103 2.425398 2.896441 3.208265 10 H 3.495395 2.138346 3.392962 3.995598 4.129165 11 C 2.896479 2.425407 1.342105 2.487092 3.683801 12 H 3.995647 3.392972 2.138355 3.495388 4.756814 13 H 3.527372 3.919344 1.101310 2.191460 4.197936 14 H 2.191456 1.101309 3.919340 3.527350 2.503437 15 C 4.076640 3.987648 4.437011 4.326175 5.126448 16 H 3.985698 4.057692 4.922698 4.487000 4.909645 17 C 4.321233 4.439044 3.986149 4.082306 5.415734 18 H 4.482393 4.924752 4.056896 3.991942 5.509018 19 C 5.025744 4.805716 4.083187 4.673567 6.149827 20 C 4.668813 4.084868 4.803430 5.029779 5.716864 21 O 5.208825 4.612343 4.610222 5.212798 6.307523 22 O 5.791733 5.597706 4.334121 5.178754 6.892102 23 O 5.174477 4.335506 5.595392 5.795104 6.119660 6 7 8 9 10 6 H 0.000000 7 H 2.889953 0.000000 8 H 2.257494 1.800791 0.000000 9 C 3.210112 3.675738 3.690372 0.000000 10 H 4.133116 4.747157 4.764874 1.100574 0.000000 11 C 3.682453 3.203358 3.214942 1.448265 2.185791 12 H 4.755408 4.124895 4.137319 2.185797 2.462556 13 H 4.193868 2.507113 2.505700 3.438493 4.312173 14 H 2.509350 4.190063 4.201640 2.133578 2.496290 15 C 3.490387 5.423077 3.919052 4.143887 4.594172 16 H 3.157973 5.516700 4.040329 4.540887 5.045740 17 C 3.901184 5.136264 3.508027 4.373697 4.942951 18 H 4.023678 4.922833 3.174083 4.962643 5.680695 19 C 4.879194 5.723617 4.339408 4.312618 4.646473 20 C 4.323264 6.153414 4.896471 3.911675 3.998181 21 O 5.080662 6.310983 5.097160 4.050804 4.076636 22 O 5.790687 6.126213 4.863871 4.907935 5.207134 23 O 4.850111 6.893425 5.807265 4.199686 4.018771 11 12 13 14 15 11 C 0.000000 12 H 1.100576 0.000000 13 H 2.133581 2.496302 0.000000 14 H 3.438498 4.312181 5.020554 0.000000 15 C 4.371004 4.937120 5.048200 4.330698 0.000000 16 H 4.959850 5.675216 5.618289 4.212016 1.090226 17 C 4.142050 4.589016 4.326219 5.052637 1.348691 18 H 4.539852 5.041773 4.208209 5.622357 2.216455 19 C 3.909785 3.992285 4.303132 5.474842 2.303702 20 C 4.309508 4.639754 5.470195 4.308090 1.497294 21 O 4.048128 4.069737 5.061828 5.066745 2.356156 22 O 4.198419 4.013580 4.271854 6.373503 3.504489 23 O 4.904672 5.200459 6.369143 4.276745 2.506880 16 17 18 19 20 16 H 0.000000 17 C 2.216450 0.000000 18 H 2.761247 1.090225 0.000000 19 C 3.379201 1.497293 2.267935 0.000000 20 C 2.267943 2.303705 3.379205 2.272693 0.000000 21 O 3.382688 2.356155 3.382681 1.409184 1.409191 22 O 4.564761 2.506875 2.925576 1.216756 3.403843 23 O 2.925596 3.504492 4.564767 3.403838 1.216754 21 22 23 21 O 0.000000 22 O 2.241689 0.000000 23 O 2.241688 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1079006 0.5527069 0.4785889 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0967394999 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936288780862E-01 A.U. after 11 cycles Convg = 0.3476D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.17D-04 Max=8.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216080 0.000000236 0.000079962 2 6 0.000210710 0.000000195 0.000076823 3 6 0.000203288 -0.000000259 0.000070097 4 6 0.000238791 0.000000312 0.000095625 5 1 0.000017500 -0.000001162 0.000005951 6 1 0.000016877 0.000001342 0.000006560 7 1 0.000018764 -0.000001869 0.000012291 8 1 0.000024127 0.000000860 0.000007993 9 6 0.000197334 0.000000307 0.000067336 10 1 0.000016114 0.000000014 0.000005367 11 6 0.000187257 0.000000247 0.000060005 12 1 0.000014023 -0.000000124 0.000003456 13 1 0.000016313 -0.000000091 0.000005331 14 1 0.000018101 -0.000000004 0.000006759 15 6 -0.000245292 -0.000001197 -0.000106446 16 1 -0.000025792 0.000001461 -0.000009616 17 6 -0.000246137 0.000001481 -0.000106863 18 1 -0.000025947 -0.000001501 -0.000009610 19 6 -0.000165239 -0.000001105 -0.000059433 20 6 -0.000164079 0.000001050 -0.000059023 21 8 -0.000151822 -0.000000069 -0.000039658 22 8 -0.000186676 -0.000002096 -0.000056821 23 8 -0.000184297 0.000001974 -0.000056088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246137 RMS 0.000093794 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.56455 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864059 -0.759673 -0.349742 2 6 0 2.102549 -1.408696 0.743409 3 6 0 2.099234 1.409374 0.743261 4 6 0 2.869309 0.762026 -0.344866 5 1 0 3.926116 -1.129164 -0.301233 6 1 0 2.448395 -1.123179 -1.330343 7 1 0 3.933127 1.124162 -0.280179 8 1 0 2.468970 1.134266 -1.328466 9 6 0 1.443987 -0.724510 1.691784 10 1 0 0.889180 -1.232263 2.495292 11 6 0 1.440704 0.723746 1.690621 12 1 0 0.880971 1.230270 2.491488 13 1 0 2.105643 2.510613 0.732960 14 1 0 2.113577 -2.509910 0.734634 15 6 0 -1.020037 -0.674305 -1.664076 16 1 0 -0.556699 -1.380366 -2.353562 17 6 0 -1.020719 0.674383 -1.664087 18 1 0 -0.558181 1.380912 -2.353629 19 6 0 -1.808028 1.135995 -0.477095 20 6 0 -1.807006 -1.136698 -0.477160 21 8 0 -2.274450 -0.000577 0.213157 22 8 0 -2.107166 2.222778 -0.018941 23 8 0 -2.105312 -2.223768 -0.019153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481927 0.000000 3 C 2.546444 2.818071 0.000000 4 C 1.521716 2.546428 1.481923 0.000000 5 H 1.125540 2.120097 3.297368 2.166874 0.000000 6 H 1.125385 2.121692 3.291743 2.168486 1.800768 7 H 2.167159 3.288482 2.119419 1.125627 2.253435 8 H 2.168180 3.300543 2.122367 1.125301 2.881249 9 C 2.487101 1.342099 2.425387 2.896425 3.208867 10 H 3.495383 2.138337 3.392946 3.995572 4.129668 11 C 2.896473 2.425399 1.342102 2.487085 3.684839 12 H 3.995636 3.392960 2.138350 3.495375 4.758060 13 H 3.527352 3.919323 1.101306 2.191449 4.199006 14 H 2.191443 1.101304 3.919319 3.527324 2.502954 15 C 4.101337 4.010718 4.457224 4.350905 5.150599 16 H 4.012747 4.082111 4.942362 4.512453 4.936678 17 C 4.344597 4.459827 4.008697 4.108570 5.438872 18 H 4.506594 4.945001 4.080857 4.020676 5.533690 19 C 5.043627 4.822623 4.102524 4.694126 6.167842 20 C 4.687988 4.104679 4.819815 5.048819 5.735826 21 O 5.224688 4.628400 4.625806 5.229838 6.323395 22 O 5.806679 5.611638 4.351595 5.196665 6.907655 23 O 5.191100 4.353383 5.608851 5.811017 6.136437 6 7 8 9 10 6 H 0.000000 7 H 2.890989 0.000000 8 H 2.257540 1.800768 0.000000 9 C 3.209522 3.674513 3.691551 0.000000 10 H 4.132618 4.745691 4.766268 1.100567 0.000000 11 C 3.681413 3.202587 3.215703 1.448260 2.185782 12 H 4.754150 4.124203 4.137995 2.185790 2.462549 13 H 4.192749 2.507667 2.505157 3.438481 4.312159 14 H 2.509832 4.188924 4.202702 2.133574 2.496286 15 C 3.513245 5.448256 3.944202 4.163620 4.610506 16 H 3.184920 5.543475 4.065571 4.560452 5.062004 17 C 3.921399 5.163148 3.535826 4.392443 4.958170 18 H 4.044389 4.953480 3.205531 4.980647 5.695223 19 C 4.893775 5.744543 4.360911 4.329101 4.660328 20 C 4.340108 6.172472 4.915889 3.929780 4.014227 21 O 5.093908 6.327909 5.115125 4.066595 4.090690 22 O 5.802443 6.144944 4.882697 4.921765 5.218885 23 O 4.864850 6.909379 5.823637 4.215757 4.033919 11 12 13 14 15 11 C 0.000000 12 H 1.100570 0.000000 13 H 2.133578 2.496302 0.000000 14 H 3.438488 4.312169 5.020529 0.000000 15 C 4.389053 4.950753 5.065507 4.352331 0.000000 16 H 4.977180 5.688306 5.635104 4.235941 1.090227 17 C 4.161143 4.603720 4.346460 5.071232 1.348688 18 H 4.558878 5.056581 4.230746 5.640403 2.216464 19 C 3.927238 4.006505 4.320952 5.489981 2.303701 20 C 4.325291 4.651949 5.484167 4.327253 1.497296 21 O 4.063239 4.081967 5.075577 5.081680 2.356155 22 O 4.213915 4.026945 4.289051 6.385990 3.504484 23 O 4.917865 5.210718 6.380610 4.295241 2.506876 16 17 18 19 20 16 H 0.000000 17 C 2.216457 0.000000 18 H 2.761278 1.090226 0.000000 19 C 3.379205 1.497295 2.267925 0.000000 20 C 2.267934 2.303705 3.379210 2.272693 0.000000 21 O 3.382681 2.356153 3.382674 1.409182 1.409189 22 O 4.564762 2.506870 2.925553 1.216752 3.403842 23 O 2.925576 3.504487 4.564769 3.403836 1.216749 21 22 23 21 O 0.000000 22 O 2.241687 0.000000 23 O 2.241686 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1074826 0.5483660 0.4754088 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6246560258 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936866099479E-01 A.U. after 11 cycles Convg = 0.3952D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.16D-04 Max=8.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.50D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.69D-07 Max=8.97D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209007 0.000000517 0.000075849 2 6 0.000200469 0.000000420 0.000071028 3 6 0.000191286 -0.000000650 0.000061992 4 6 0.000237430 0.000000889 0.000095607 5 1 0.000016672 -0.000001429 0.000005488 6 1 0.000016194 0.000001753 0.000006253 7 1 0.000017320 -0.000002608 0.000013432 8 1 0.000025609 0.000000762 0.000008911 9 6 0.000181096 0.000000229 0.000056695 10 1 0.000014524 0.000000020 0.000004266 11 6 0.000168346 0.000000466 0.000047385 12 1 0.000012053 -0.000000315 0.000001605 13 1 0.000015191 -0.000000178 0.000004550 14 1 0.000017433 0.000000039 0.000006409 15 6 -0.000231431 -0.000001118 -0.000097567 16 1 -0.000024258 0.000001406 -0.000008728 17 6 -0.000232407 0.000001464 -0.000098050 18 1 -0.000024425 -0.000001453 -0.000008714 19 6 -0.000156894 -0.000001019 -0.000054354 20 6 -0.000155537 0.000000978 -0.000053856 21 8 -0.000145148 -0.000000065 -0.000036062 22 8 -0.000177674 -0.000002088 -0.000051518 23 8 -0.000174856 0.000001980 -0.000050620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237430 RMS 0.000088668 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.82337 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875096 -0.759681 -0.345759 2 6 0 2.113143 -1.408688 0.747088 3 6 0 2.109207 1.409365 0.746465 4 6 0 2.882062 0.762003 -0.339676 5 1 0 3.936771 -1.130337 -0.297932 6 1 0 2.458698 -1.122007 -1.326481 7 1 0 3.946073 1.122908 -0.271048 8 1 0 2.485559 1.135422 -1.324354 9 6 0 1.453365 -0.724493 1.694607 10 1 0 0.898079 -1.232231 2.497783 11 6 0 1.449299 0.723756 1.692877 12 1 0 0.887770 1.230286 2.492475 13 1 0 2.115006 2.510599 0.735710 14 1 0 2.124640 -2.509895 0.738648 15 6 0 -1.032049 -0.674294 -1.669290 16 1 0 -0.571054 -1.380364 -2.360337 17 6 0 -1.032791 0.674391 -1.669328 18 1 0 -0.572671 1.380942 -2.360466 19 6 0 -1.816333 1.135995 -0.479841 20 6 0 -1.815234 -1.136699 -0.479876 21 8 0 -2.280370 -0.000581 0.212004 22 8 0 -2.114231 2.222774 -0.020879 23 8 0 -2.112256 -2.223770 -0.021049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481923 0.000000 3 C 2.546429 2.818056 0.000000 4 C 1.521712 2.546407 1.481920 0.000000 5 H 1.125534 2.120180 3.298612 2.166819 0.000000 6 H 1.125382 2.121623 3.290456 2.168529 1.800745 7 H 2.167190 3.287127 2.119308 1.125647 2.253424 8 H 2.168134 3.301827 2.122494 1.125277 2.879795 9 C 2.487096 1.342096 2.425377 2.896403 3.209708 10 H 3.495373 2.138330 3.392930 3.995539 4.130382 11 C 2.896467 2.425392 1.342100 2.487076 3.686258 12 H 3.995623 3.392948 2.138347 3.495364 4.759760 13 H 3.527328 3.919304 1.101302 2.191442 4.200435 14 H 2.191432 1.101300 3.919299 3.527292 2.502299 15 C 4.126113 4.033665 4.477164 4.376196 5.174724 16 H 4.039767 4.106313 4.961714 4.538371 4.963518 17 C 4.368063 4.480534 4.030929 4.135423 5.462079 18 H 4.530829 4.965131 4.104424 4.049920 5.558384 19 C 5.061726 4.839582 4.121701 4.715340 6.186077 20 C 4.707369 4.124508 4.836072 5.068463 5.754885 21 O 5.240816 4.644571 4.641334 5.247531 6.339497 22 O 5.821852 5.625654 4.368967 5.215211 6.923491 23 O 5.207943 4.371314 5.622232 5.827484 6.153290 6 7 8 9 10 6 H 0.000000 7 H 2.892381 0.000000 8 H 2.257590 1.800753 0.000000 9 C 3.208689 3.672912 3.693080 0.000000 10 H 4.131910 4.743771 4.768083 1.100560 0.000000 11 C 3.679981 3.201594 3.216674 1.448256 2.185773 12 H 4.752423 4.123324 4.138855 2.185784 2.462544 13 H 4.191251 2.508396 2.504453 3.438470 4.312145 14 H 2.510496 4.187405 4.204115 2.133572 2.496284 15 C 3.535998 5.474186 3.970847 4.182775 4.626142 16 H 3.211698 5.570990 4.092105 4.579411 5.077561 17 C 3.941458 5.190899 3.565157 4.410658 4.972754 18 H 4.064859 4.985107 3.238299 4.998129 5.709147 19 C 4.908286 5.766202 4.384003 4.345177 4.673625 20 C 4.357001 6.192099 4.936852 3.947408 4.029597 21 O 5.107181 6.345404 5.134684 4.082025 4.104179 22 O 5.814107 6.164379 4.903004 4.935283 5.230175 23 O 4.879719 6.925756 5.841462 4.231425 4.048430 11 12 13 14 15 11 C 0.000000 12 H 1.100565 0.000000 13 H 2.133575 2.496304 0.000000 14 H 3.438479 4.312158 5.020505 0.000000 15 C 4.406337 4.963207 5.082473 4.374046 0.000000 16 H 4.993765 5.700302 5.651550 4.259849 1.090228 17 C 4.179429 4.617162 4.366290 5.089931 1.348685 18 H 4.577100 5.070170 4.252768 5.658499 2.216472 19 C 3.943982 4.019419 4.338494 5.505315 2.303701 20 C 4.340429 4.663017 5.497929 4.346616 1.497298 21 O 4.077754 4.093005 5.089167 5.096873 2.356154 22 O 4.228801 4.039059 4.306009 6.398677 3.504479 23 O 4.930530 5.220006 6.391923 4.313964 2.506874 16 17 18 19 20 16 H 0.000000 17 C 2.216464 0.000000 18 H 2.761306 1.090227 0.000000 19 C 3.379208 1.497296 2.267916 0.000000 20 C 2.267926 2.303706 3.379215 2.272694 0.000000 21 O 3.382676 2.356152 3.382668 1.409179 1.409189 22 O 4.564763 2.506867 2.925534 1.216748 3.403841 23 O 2.925560 3.504483 4.564771 3.403834 1.216745 21 22 23 21 O 0.000000 22 O 2.241684 0.000000 23 O 2.241683 4.446544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071611 0.5440831 0.4722461 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.1584863673 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937412738417E-01 A.U. after 11 cycles Convg = 0.3944D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.09D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.15D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.02D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200864 0.000001007 0.000070917 2 6 0.000191138 0.000000754 0.000066160 3 6 0.000179729 -0.000001239 0.000053907 4 6 0.000236752 0.000001769 0.000096090 5 1 0.000015586 -0.000001716 0.000004673 6 1 0.000015231 0.000002351 0.000006088 7 1 0.000015113 -0.000003713 0.000014702 8 1 0.000027577 0.000000492 0.000010645 9 6 0.000166813 0.000000125 0.000047349 10 1 0.000013218 0.000000026 0.000003345 11 6 0.000150524 0.000000775 0.000035408 12 1 0.000010305 -0.000000618 -0.000000389 13 1 0.000014056 -0.000000318 0.000003726 14 1 0.000016892 0.000000121 0.000006178 15 6 -0.000218253 -0.000001030 -0.000089314 16 1 -0.000022796 0.000001342 -0.000007914 17 6 -0.000219382 0.000001443 -0.000089880 18 1 -0.000022976 -0.000001401 -0.000007894 19 6 -0.000149011 -0.000000941 -0.000049669 20 6 -0.000147414 0.000000906 -0.000049079 21 8 -0.000138820 -0.000000048 -0.000032745 22 8 -0.000169234 -0.000002061 -0.000046699 23 8 -0.000165911 0.000001974 -0.000045604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236752 RMS 0.000083930 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: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.08218 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886217 -0.759687 -0.341851 2 6 0 2.123826 -1.408681 0.750693 3 6 0 2.119037 1.409356 0.749424 4 6 0 2.895478 0.761973 -0.334142 5 1 0 3.947381 -1.131910 -0.295118 6 1 0 2.468658 -1.120419 -1.322670 7 1 0 3.959730 1.121233 -0.260388 8 1 0 2.503959 1.136960 -1.320188 9 6 0 1.462481 -0.724474 1.697108 10 1 0 0.906643 -1.232192 2.499905 11 6 0 1.457355 0.723768 1.694610 12 1 0 0.893500 1.230302 2.492560 13 1 0 2.124054 2.510584 0.738084 14 1 0 2.136000 -2.509880 0.742741 15 6 0 -1.043983 -0.674281 -1.674327 16 1 0 -0.585265 -1.380357 -2.366884 17 6 0 -1.044797 0.674402 -1.674398 18 1 0 -0.587048 1.380974 -2.367089 19 6 0 -1.824649 1.135996 -0.482483 20 6 0 -1.823455 -1.136699 -0.482481 21 8 0 -2.286341 -0.000586 0.210915 22 8 0 -2.121329 2.222769 -0.022729 23 8 0 -2.119202 -2.223771 -0.022844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481920 0.000000 3 C 2.546408 2.818041 0.000000 4 C 1.521708 2.546380 1.481917 0.000000 5 H 1.125523 2.120301 3.300294 2.166752 0.000000 6 H 1.125384 2.121518 3.288703 2.168586 1.800728 7 H 2.167239 3.285314 2.119171 1.125672 2.253444 8 H 2.168072 3.303534 2.122654 1.125251 2.877848 9 C 2.487090 1.342094 2.425366 2.896373 3.210871 10 H 3.495362 2.138323 3.392913 3.995495 4.131380 11 C 2.896456 2.425386 1.342099 2.487065 3.688195 12 H 3.995606 3.392938 2.138346 3.495353 4.762077 13 H 3.527297 3.919285 1.101298 2.191438 4.202355 14 H 2.191424 1.101295 3.919279 3.527252 2.501410 15 C 4.150815 4.056486 4.496755 4.402076 5.198592 16 H 4.066593 4.130286 4.980674 4.564777 4.989872 17 C 4.391488 4.501163 4.052766 4.162898 5.485164 18 H 4.554952 4.985135 4.127511 4.079708 5.582893 19 C 5.079927 4.856599 4.140650 4.737246 6.204421 20 C 4.726831 4.144360 4.852137 5.088742 5.773879 21 O 5.257104 4.660865 4.656746 5.265912 6.355726 22 O 5.837157 5.639765 4.386179 5.234430 6.939547 23 O 5.224896 4.389308 5.635484 5.844535 6.170067 6 7 8 9 10 6 H 0.000000 7 H 2.894260 0.000000 8 H 2.257656 1.800748 0.000000 9 C 3.207526 3.670786 3.695090 0.000000 10 H 4.130916 4.741220 4.770473 1.100553 0.000000 11 C 3.678007 3.200293 3.217937 1.448253 2.185764 12 H 4.750052 4.122182 4.139968 2.185780 2.462540 13 H 4.189229 2.509372 2.503528 3.438460 4.312131 14 H 2.511411 4.185360 4.206009 2.133570 2.496284 15 C 3.558278 5.500930 3.999237 4.201364 4.641166 16 H 3.237961 5.599308 4.120165 4.597769 5.092483 17 C 3.960992 5.219614 3.596261 4.428358 4.986786 18 H 4.084741 5.017852 3.272593 5.015095 5.722533 19 C 4.922378 5.788660 4.408922 4.360871 4.686461 20 C 4.373605 6.212311 4.959616 3.964583 4.044402 21 O 5.120148 6.363489 5.156089 4.097127 4.117217 22 O 5.825353 6.184589 4.925005 4.948513 5.241093 23 O 4.894425 6.942542 5.860992 4.246715 4.062418 11 12 13 14 15 11 C 0.000000 12 H 1.100561 0.000000 13 H 2.133575 2.496311 0.000000 14 H 3.438473 4.312150 5.020480 0.000000 15 C 4.422779 4.974356 5.098975 4.395900 0.000000 16 H 5.009528 5.711083 5.667508 4.283792 1.090229 17 C 4.196834 4.629207 4.385573 5.108785 1.348683 18 H 4.594442 5.082411 4.274130 5.676687 2.216479 19 C 3.959952 4.030894 4.355632 5.520900 2.303700 20 C 4.354857 4.672837 5.511378 4.366244 1.497299 21 O 4.091613 4.102728 5.102496 5.112386 2.356152 22 O 4.243023 4.049798 4.322609 6.411612 3.504476 23 O 4.942611 5.228217 6.402996 4.332982 2.506873 16 17 18 19 20 16 H 0.000000 17 C 2.216470 0.000000 18 H 2.761331 1.090228 0.000000 19 C 3.379211 1.497298 2.267909 0.000000 20 C 2.267919 2.303707 3.379220 2.272696 0.000000 21 O 3.382672 2.356151 3.382663 1.409177 1.409189 22 O 4.564764 2.506866 2.925519 1.216745 3.403840 23 O 2.925548 3.504481 4.564774 3.403831 1.216740 21 22 23 21 O 0.000000 22 O 2.241680 0.000000 23 O 2.241680 4.446541 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069357 0.5398646 0.4691067 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6990048167 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937931240524E-01 A.U. after 11 cycles Convg = 0.4076D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.13 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 0.000191425 0.000001856 0.000064752 2 6 0.000182841 0.000001176 0.000062277 3 6 0.000168596 -0.000002044 0.000045509 4 6 0.000237152 0.000003065 0.000097137 5 1 0.000014052 -0.000001969 0.000003394 6 1 0.000013961 0.000003256 0.000006205 7 1 0.000011674 -0.000005396 0.000016145 8 1 0.000030297 -0.000000096 0.000013661 9 6 0.000154561 0.000000055 0.000039380 10 1 0.000012210 0.000000024 0.000002651 11 6 0.000133567 0.000001140 0.000023917 12 1 0.000008790 -0.000001082 -0.000002622 13 1 0.000012886 -0.000000548 0.000002819 14 1 0.000016496 0.000000269 0.000006084 15 6 -0.000205648 -0.000000933 -0.000081618 16 1 -0.000021395 0.000001269 -0.000007174 17 6 -0.000206968 0.000001418 -0.000082288 18 1 -0.000021585 -0.000001341 -0.000007142 19 6 -0.000141562 -0.000000857 -0.000045364 20 6 -0.000139694 0.000000833 -0.000044645 21 8 -0.000132865 -0.000000037 -0.000029712 22 8 -0.000161348 -0.000002015 -0.000042352 23 8 -0.000157441 0.000001955 -0.000041016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237152 RMS 0.000079577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.34099 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897271 -0.759690 -0.338113 2 6 0 2.134619 -1.408675 0.754253 3 6 0 2.128657 1.409345 0.752096 4 6 0 2.909621 0.761931 -0.328195 5 1 0 3.957753 -1.134024 -0.293207 6 1 0 2.477811 -1.118252 -1.318929 7 1 0 3.974177 1.118971 -0.247848 8 1 0 2.524519 1.139019 -1.315937 9 6 0 1.471383 -0.724451 1.699330 10 1 0 0.915020 -1.232143 2.501771 11 6 0 1.464812 0.723781 1.695782 12 1 0 0.898024 1.230317 2.491645 13 1 0 2.132646 2.510565 0.739985 14 1 0 2.147758 -2.509863 0.746993 15 6 0 -1.055798 -0.674265 -1.679172 16 1 0 -0.599280 -1.380343 -2.373180 17 6 0 -1.056701 0.674416 -1.679284 18 1 0 -0.601263 1.381009 -2.373478 19 6 0 -1.832958 1.135998 -0.485018 20 6 0 -1.831648 -1.136700 -0.484969 21 8 0 -2.292353 -0.000592 0.209888 22 8 0 -2.128451 2.222764 -0.024491 23 8 0 -2.126137 -2.223771 -0.024537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481919 0.000000 3 C 2.546378 2.818027 0.000000 4 C 1.521704 2.546341 1.481917 0.000000 5 H 1.125506 2.120478 3.302572 2.166669 0.000000 6 H 1.125395 2.121370 3.286305 2.168664 1.800718 7 H 2.167313 3.282861 2.118998 1.125705 2.253512 8 H 2.167990 3.305821 2.122862 1.125226 2.875215 9 C 2.487081 1.342092 2.425355 2.896328 3.212474 10 H 3.495350 2.138318 3.392895 3.995432 4.132766 11 C 2.896438 2.425383 1.342099 2.487048 3.690836 12 H 3.995579 3.392930 2.138349 3.495340 4.765234 13 H 3.527254 3.919266 1.101293 2.191442 4.204942 14 H 2.191422 1.101291 3.919258 3.527195 2.500206 15 C 4.175224 4.079176 4.515889 4.428583 5.221875 16 H 4.092992 4.154016 4.999136 4.591699 5.015328 17 C 4.414668 4.521713 4.074093 4.191039 5.507850 18 H 4.578760 5.005006 4.149998 4.110079 5.606920 19 C 5.098067 4.873686 4.159274 4.759893 6.222711 20 C 4.746196 4.164242 4.867924 5.109698 5.792577 21 O 5.273399 4.677298 4.671963 5.285027 6.371939 22 O 5.852459 5.653985 4.403147 5.254373 6.955725 23 O 5.241803 4.407373 5.648537 5.862209 6.186555 6 7 8 9 10 6 H 0.000000 7 H 2.896807 0.000000 8 H 2.257756 1.800756 0.000000 9 C 3.205910 3.667927 3.697763 0.000000 10 H 4.129532 4.737783 4.773656 1.100547 0.000000 11 C 3.675286 3.198560 3.219604 1.448251 2.185756 12 H 4.746786 4.120672 4.141437 2.185778 2.462540 13 H 4.186476 2.510694 2.502303 3.438451 4.312119 14 H 2.512677 4.182577 4.208559 2.133570 2.496289 15 C 3.579566 5.528566 4.029716 4.219412 4.655710 16 H 3.263223 5.628510 4.150069 4.615536 5.106880 17 C 3.979483 5.249416 3.629464 4.445567 5.000388 18 H 4.103544 5.051893 3.308696 5.031559 5.735480 19 C 4.935562 5.812001 4.435994 4.376222 4.698977 20 C 4.389449 6.233128 4.984535 3.981347 4.058807 21 O 5.132339 6.382190 5.179682 4.111949 4.129975 22 O 5.835717 6.205668 4.948986 4.961496 5.251771 23 O 4.908560 6.959715 5.882574 4.261670 4.076052 11 12 13 14 15 11 C 0.000000 12 H 1.100557 0.000000 13 H 2.133576 2.496325 0.000000 14 H 3.438469 4.312145 5.020456 0.000000 15 C 4.438279 4.984031 5.114845 4.417972 0.000000 16 H 5.024367 5.720489 5.682815 4.307844 1.090231 17 C 4.213257 4.639680 4.404116 5.127866 1.348681 18 H 4.610802 5.093132 4.294626 5.695028 2.216486 19 C 3.975060 4.040753 4.372194 5.536809 2.303700 20 C 4.368491 4.681251 5.524371 4.386226 1.497301 21 O 4.104740 4.110968 5.115421 5.128305 2.356151 22 O 4.256504 4.058995 4.338686 6.424866 3.504472 23 O 4.954037 5.235213 6.413710 4.352389 2.506873 16 17 18 19 20 16 H 0.000000 17 C 2.216475 0.000000 18 H 2.761353 1.090230 0.000000 19 C 3.379214 1.497299 2.267903 0.000000 20 C 2.267914 2.303708 3.379226 2.272698 0.000000 21 O 3.382669 2.356150 3.382659 1.409175 1.409190 22 O 4.564765 2.506865 2.925507 1.216742 3.403840 23 O 2.925541 3.504479 4.564778 3.403828 1.216736 21 22 23 21 O 0.000000 22 O 2.241675 0.000000 23 O 2.241676 4.446536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068065 0.5357192 0.4659986 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.2472922765 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938424232140E-01 A.U. after 11 cycles Convg = 0.4314D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.73D-07 Max=9.09D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.17 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 0.000180482 0.000003273 0.000056707 2 6 0.000175771 0.000001650 0.000059397 3 6 0.000157913 -0.000003090 0.000036283 4 6 0.000239260 0.000004929 0.000098785 5 1 0.000011639 -0.000002043 0.000001498 6 1 0.000012427 0.000004709 0.000006948 7 1 0.000006178 -0.000008004 0.000017790 8 1 0.000034188 -0.000001288 0.000018772 9 6 0.000144484 0.000000125 0.000032938 10 1 0.000011518 0.000000020 0.000002241 11 6 0.000117203 0.000001490 0.000012747 12 1 0.000007532 -0.000001791 -0.000005236 13 1 0.000011658 -0.000000929 0.000001774 14 1 0.000016286 0.000000540 0.000006159 15 6 -0.000193546 -0.000000827 -0.000074429 16 1 -0.000020043 0.000001183 -0.000006501 17 6 -0.000195070 0.000001380 -0.000075215 18 1 -0.000020240 -0.000001272 -0.000006458 19 6 -0.000134534 -0.000000782 -0.000041405 20 6 -0.000132344 0.000000762 -0.000040541 21 8 -0.000127308 -0.000000011 -0.000026954 22 8 -0.000154017 -0.000001936 -0.000038467 23 8 -0.000149439 0.000001912 -0.000036832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239260 RMS 0.000075639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 17.59979 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908040 -0.759684 -0.334676 2 6 0 2.145551 -1.408669 0.757805 3 6 0 2.137967 1.409333 0.754425 4 6 0 2.924568 0.761872 -0.321745 5 1 0 3.967610 -1.136870 -0.292778 6 1 0 2.485514 -1.115279 -1.315280 7 1 0 3.989508 1.115894 -0.232952 8 1 0 2.547712 1.141786 -1.311551 9 6 0 1.480134 -0.724425 1.701331 10 1 0 0.923416 -1.232080 2.503540 11 6 0 1.471586 0.723794 1.696342 12 1 0 0.901162 1.230327 2.489603 13 1 0 2.140584 2.510540 0.741277 14 1 0 2.160047 -2.509841 0.751516 15 6 0 -1.067438 -0.674246 -1.683802 16 1 0 -0.613025 -1.380324 -2.379193 17 6 0 -1.068448 0.674433 -1.683966 18 1 0 -0.615249 1.381046 -2.379605 19 6 0 -1.841231 1.136001 -0.487441 20 6 0 -1.839778 -1.136699 -0.487332 21 8 0 -2.298390 -0.000596 0.208920 22 8 0 -2.135577 2.222758 -0.026167 23 8 0 -2.133036 -2.223770 -0.026124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481920 0.000000 3 C 2.546329 2.818014 0.000000 4 C 1.521701 2.546280 1.481921 0.000000 5 H 1.125483 2.120731 3.305658 2.166563 0.000000 6 H 1.125416 2.121164 3.283007 2.168773 1.800718 7 H 2.167421 3.279512 2.118779 1.125750 2.253665 8 H 2.167882 3.308896 2.123142 1.125199 2.871634 9 C 2.487063 1.342092 2.425345 2.896256 3.214672 10 H 3.495334 2.138314 3.392875 3.995333 4.134680 11 C 2.896402 2.425382 1.342101 2.487023 3.694429 12 H 3.995530 3.392923 2.138358 3.495326 4.769525 13 H 3.527185 3.919247 1.101289 2.191458 4.208432 14 H 2.191428 1.101285 3.919237 3.527107 2.498577 15 C 4.199032 4.101722 4.534411 4.455755 5.244109 16 H 4.118634 4.177476 5.016943 4.619163 5.039307 17 C 4.437311 4.542174 4.094744 4.219890 5.529747 18 H 4.601959 5.024725 4.171708 4.141071 5.630039 19 C 5.115910 4.890850 4.177435 4.783332 6.240710 20 C 4.765210 4.184159 4.883309 5.131373 5.810646 21 O 5.289483 4.693885 4.686870 5.304928 6.387924 22 O 5.867556 5.668327 4.419748 5.275095 6.971878 23 O 5.258441 4.425521 5.661287 5.880545 6.202446 6 7 8 9 10 6 H 0.000000 7 H 2.900270 0.000000 8 H 2.257925 1.800784 0.000000 9 C 3.203670 3.664039 3.701341 0.000000 10 H 4.127612 4.733106 4.777918 1.100540 0.000000 11 C 3.671527 3.196224 3.221830 1.448252 2.185750 12 H 4.742275 4.118651 4.143397 2.185780 2.462547 13 H 4.182699 2.512505 2.500669 3.438444 4.312108 14 H 2.514434 4.178763 4.211997 2.133575 2.496300 15 C 3.599137 5.557182 4.062740 4.236952 4.669959 16 H 3.286807 5.658690 4.182243 4.632731 5.120909 17 C 3.996203 5.280459 3.665204 4.462320 5.013733 18 H 4.120577 5.087457 3.346985 5.047541 5.748132 19 C 4.947151 5.836325 4.465648 4.391283 4.711375 20 C 4.403875 6.254556 5.012076 3.997753 4.073040 21 O 5.143097 6.401521 5.205918 4.126556 4.142689 22 O 5.844552 6.227727 4.975330 4.974284 5.262392 23 O 4.921552 6.977226 5.906665 4.276346 4.089566 11 12 13 14 15 11 C 0.000000 12 H 1.100556 0.000000 13 H 2.133582 2.496349 0.000000 14 H 3.438469 4.312145 5.020429 0.000000 15 C 4.452700 4.992003 5.129842 4.440365 0.000000 16 H 5.038145 5.728301 5.697238 4.332098 1.090232 17 C 4.228557 4.648339 4.421648 5.147266 1.348679 18 H 4.626036 5.102098 4.313962 5.713596 2.216493 19 C 3.989183 4.048754 4.387933 5.553143 2.303699 20 C 4.381210 4.688038 5.536706 4.406684 1.497302 21 O 4.117024 4.117501 5.127738 5.144743 2.356150 22 O 4.269141 4.066424 4.354003 6.438530 3.504469 23 O 4.964708 5.240804 6.423895 4.372313 2.506874 16 17 18 19 20 16 H 0.000000 17 C 2.216479 0.000000 18 H 2.761371 1.090232 0.000000 19 C 3.379217 1.497300 2.267898 0.000000 20 C 2.267910 2.303710 3.379232 2.272700 0.000000 21 O 3.382667 2.356149 3.382656 1.409172 1.409192 22 O 4.564767 2.506865 2.925499 1.216740 3.403839 23 O 2.925537 3.504478 4.564783 3.403825 1.216732 21 22 23 21 O 0.000000 22 O 2.241669 0.000000 23 O 2.241671 4.446529 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1067738 0.5316609 0.4629336 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.8050377735 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938894734267E-01 A.U. after 11 cycles Convg = 0.4931D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.16D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.74D-07 Max=9.13D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.11D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.21 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 0.000167893 0.000005549 0.000045789 2 6 0.000170311 0.000002131 0.000057445 3 6 0.000147861 -0.000004411 0.000025482 4 6 0.000244059 0.000007553 0.000100927 5 1 0.000007448 -0.000001603 -0.000001233 6 1 0.000010839 0.000007150 0.000009090 7 1 -0.000002812 -0.000012124 0.000019603 8 1 0.000039894 -0.000003608 0.000027375 9 6 0.000136775 0.000000524 0.000028263 10 1 0.000011195 0.000000041 0.000002170 11 6 0.000101070 0.000001688 0.000001698 12 1 0.000006590 -0.000002878 -0.000008437 13 1 0.000010347 -0.000001582 0.000000506 14 1 0.000016315 0.000001043 0.000006436 15 6 -0.000181874 -0.000000712 -0.000067707 16 1 -0.000018732 0.000001081 -0.000005898 17 6 -0.000183645 0.000001324 -0.000068638 18 1 -0.000018931 -0.000001189 -0.000005841 19 6 -0.000127920 -0.000000698 -0.000037793 20 6 -0.000125350 0.000000683 -0.000036736 21 8 -0.000122185 0.000000018 -0.000024454 22 8 -0.000147241 -0.000001829 -0.000035025 23 8 -0.000141908 0.000001849 -0.000033022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244059 RMS 0.000072229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 17.85855 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918220 -0.759658 -0.331720 2 6 0 2.156647 -1.408663 0.761395 3 6 0 2.146827 1.409318 0.756332 4 6 0 2.940397 0.761782 -0.314678 5 1 0 3.976561 -1.140682 -0.294605 6 1 0 2.490903 -1.111192 -1.311755 7 1 0 4.005807 1.111691 -0.215090 8 1 0 2.574128 1.145496 -1.306960 9 6 0 1.488811 -0.724391 1.703192 10 1 0 0.932101 -1.231994 2.505430 11 6 0 1.477560 0.723805 1.696226 12 1 0 0.902673 1.230323 2.486268 13 1 0 2.147596 2.510504 0.741772 14 1 0 2.173029 -2.509809 0.756452 15 6 0 -1.078814 -0.674225 -1.688184 16 1 0 -0.626388 -1.380300 -2.384875 17 6 0 -1.079953 0.674452 -1.688412 18 1 0 -0.628900 1.381085 -2.385427 19 6 0 -1.849418 1.136004 -0.489744 20 6 0 -1.847794 -1.136699 -0.489558 21 8 0 -2.304421 -0.000601 0.208011 22 8 0 -2.142674 2.222752 -0.027759 23 8 0 -2.139857 -2.223768 -0.027602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481925 0.000000 3 C 2.546245 2.818003 0.000000 4 C 1.521698 2.546180 1.481930 0.000000 5 H 1.125452 2.121093 3.309817 2.166428 0.000000 6 H 1.125453 2.120889 3.278467 2.168927 1.800735 7 H 2.167578 3.274920 2.118502 1.125812 2.253965 8 H 2.167742 3.313022 2.123526 1.125172 2.866756 9 C 2.487031 1.342093 2.425334 2.896137 3.217668 10 H 3.495310 2.138313 3.392850 3.995173 4.137302 11 C 2.896331 2.425385 1.342105 2.486979 3.699287 12 H 3.995437 3.392917 2.138373 3.495304 4.775323 13 H 3.527068 3.919227 1.101283 2.191494 4.213117 14 H 2.191451 1.101279 3.919215 3.526966 2.496389 15 C 4.221797 4.124081 4.552095 4.483603 5.264643 16 H 4.143052 4.200608 5.033873 4.647170 5.061006 17 C 4.458998 4.562510 4.114475 4.249468 5.550292 18 H 4.624126 5.044249 4.192387 4.172699 5.651647 19 C 5.133116 4.908079 4.194923 4.807600 6.258068 20 C 4.783509 4.204092 4.898105 5.153793 5.827618 21 O 5.305040 4.710626 4.701291 5.325650 6.403369 22 O 5.882160 5.682790 4.435797 5.296637 6.987770 23 O 5.274490 4.443744 5.673582 5.899568 6.217309 6 7 8 9 10 6 H 0.000000 7 H 2.904965 0.000000 8 H 2.258228 1.800841 0.000000 9 C 3.200579 3.658725 3.706131 0.000000 10 H 4.124968 4.726707 4.783621 1.100533 0.000000 11 C 3.666338 3.193058 3.224812 1.448257 2.185747 12 H 4.736048 4.115927 4.146027 2.185790 2.462568 13 H 4.177502 2.514998 2.498495 3.438441 4.312101 14 H 2.516874 4.173516 4.216611 2.133585 2.496325 15 C 3.616009 5.586849 4.098867 4.254015 4.684153 16 H 3.307795 5.689923 4.217209 4.649363 5.134781 17 C 4.010163 5.312891 3.704011 4.478648 5.027048 18 H 4.134898 5.124787 3.387917 5.063056 5.760676 19 C 4.956206 5.861714 4.498410 4.406111 4.723911 20 C 4.415987 6.276562 5.042812 4.013861 4.087402 21 O 5.151527 6.421463 5.235352 4.141020 4.155664 22 O 5.850971 6.250870 5.004504 4.986936 5.273193 23 O 4.932627 6.994972 5.933832 4.290805 4.103266 11 12 13 14 15 11 C 0.000000 12 H 1.100556 0.000000 13 H 2.133594 2.496390 0.000000 14 H 3.438476 4.312152 5.020400 0.000000 15 C 4.465845 4.997964 5.143628 4.463194 0.000000 16 H 5.050668 5.734232 5.710453 4.356657 1.090234 17 C 4.242532 4.654863 4.437787 5.167085 1.348678 18 H 4.639944 5.108997 4.331730 5.732475 2.216500 19 C 4.002144 4.054571 4.402500 5.570012 2.303697 20 C 4.392847 4.692909 5.548099 4.427752 1.497302 21 O 4.128308 4.122024 5.139164 5.161828 2.356149 22 O 4.280778 4.071779 4.368225 6.452706 3.504467 23 O 4.974483 5.244738 6.433314 4.392897 2.506876 16 17 18 19 20 16 H 0.000000 17 C 2.216482 0.000000 18 H 2.761386 1.090233 0.000000 19 C 3.379218 1.497302 2.267894 0.000000 20 C 2.267907 2.303713 3.379238 2.272703 0.000000 21 O 3.382665 2.356148 3.382653 1.409170 1.409195 22 O 4.564768 2.506866 2.925494 1.216738 3.403839 23 O 2.925537 3.504478 4.564789 3.403821 1.216727 21 22 23 21 O 0.000000 22 O 2.241662 0.000000 23 O 2.241667 4.446522 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068388 0.5277126 0.4599306 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.3750512377 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939346687244E-01 A.U. after 11 cycles Convg = 0.5406D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.75D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.11D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.25 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 0.000153737 0.000009020 0.000030489 2 6 0.000167096 0.000002577 0.000056108 3 6 0.000138855 -0.000006048 0.000012044 4 6 0.000252971 0.000011115 0.000103188 5 1 -0.000000281 0.000000056 -0.000005064 6 1 0.000009766 0.000011364 0.000014198 7 1 -0.000017639 -0.000018676 0.000021399 8 1 0.000048334 -0.000007973 0.000041730 9 6 0.000131678 0.000001550 0.000025693 10 1 0.000011338 0.000000173 0.000002450 11 6 0.000084743 0.000001487 -0.000009421 12 1 0.000006065 -0.000004553 -0.000012509 13 1 0.000008935 -0.000002711 -0.000001092 14 1 0.000016662 0.000001979 0.000006943 15 6 -0.000170606 -0.000000590 -0.000061435 16 1 -0.000017454 0.000000960 -0.000005366 17 6 -0.000172666 0.000001245 -0.000062539 18 1 -0.000017650 -0.000001090 -0.000005299 19 6 -0.000121718 -0.000000609 -0.000034496 20 6 -0.000118736 0.000000598 -0.000033214 21 8 -0.000117528 0.000000055 -0.000022202 22 8 -0.000141047 -0.000001680 -0.000032041 23 8 -0.000134854 0.000001749 -0.000029564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252971 RMS 0.000069625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 18.11727 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927401 -0.759592 -0.329475 2 6 0 2.167909 -1.408656 0.765071 3 6 0 2.155041 1.409298 0.757714 4 6 0 2.957147 0.761645 -0.306872 5 1 0 3.984082 -1.145715 -0.299633 6 1 0 2.492902 -1.105607 -1.308383 7 1 0 4.023097 1.105975 -0.193579 8 1 0 2.604404 1.150404 -1.302056 9 6 0 1.497495 -0.724349 1.705013 10 1 0 0.941395 -1.231871 2.507715 11 6 0 1.482584 0.723812 1.695358 12 1 0 0.902275 1.230291 2.481455 13 1 0 2.153337 2.510449 0.741238 14 1 0 2.186875 -2.509759 0.761961 15 6 0 -1.089791 -0.674203 -1.692271 16 1 0 -0.639202 -1.380272 -2.390162 17 6 0 -1.091082 0.674474 -1.692577 18 1 0 -0.642053 1.381125 -2.390882 19 6 0 -1.857437 1.136008 -0.491910 20 6 0 -1.855607 -1.136697 -0.491630 21 8 0 -2.310389 -0.000604 0.207158 22 8 0 -2.149676 2.222747 -0.029263 23 8 0 -2.146532 -2.223765 -0.028962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481939 0.000000 3 C 2.546095 2.817993 0.000000 4 C 1.521695 2.546009 1.481949 0.000000 5 H 1.125414 2.121608 3.315338 2.166257 0.000000 6 H 1.125512 2.120536 3.272255 2.169142 1.800778 7 H 2.167800 3.268655 2.118159 1.125899 2.254524 8 H 2.167562 3.318484 2.124055 1.125146 2.860162 9 C 2.486969 1.342097 2.425323 2.895936 3.221688 10 H 3.495271 2.138317 3.392818 3.994905 4.140843 11 C 2.896193 2.425392 1.342113 2.486905 3.705755 12 H 3.995259 3.392911 2.138399 3.495268 4.783032 13 H 3.526864 3.919205 1.101276 2.191566 4.219310 14 H 2.191506 1.101270 3.919188 3.526727 2.493502 15 C 4.242916 4.146150 4.568625 4.512061 5.282608 16 H 4.165613 4.223289 5.049615 4.675642 5.079378 17 C 4.479152 4.582629 4.132943 4.279713 5.568723 18 H 4.644682 5.063478 4.211673 4.204889 5.670923 19 C 5.149209 4.925315 4.211440 4.832660 6.274279 20 C 4.800590 4.223972 4.912052 5.176914 5.842851 21 O 5.319632 4.727477 4.714976 5.347166 6.417826 22 O 5.895862 5.697333 4.451025 5.318978 7.003044 23 O 5.289509 4.461983 5.685203 5.919243 6.230560 6 7 8 9 10 6 H 0.000000 7 H 2.911251 0.000000 8 H 2.258773 1.800940 0.000000 9 C 3.196365 3.651494 3.712468 0.000000 10 H 4.121374 4.717988 4.791158 1.100526 0.000000 11 C 3.659232 3.188784 3.228770 1.448270 2.185751 12 H 4.727514 4.112273 4.149528 2.185810 2.462613 13 H 4.170385 2.518419 2.495643 3.438446 4.312100 14 H 2.520242 4.166329 4.222711 2.133607 2.496373 15 C 3.628935 5.617538 4.138663 4.270609 4.698574 16 H 3.325020 5.722188 4.255499 4.665422 5.148738 17 C 4.020104 5.346777 3.746417 4.494559 5.040592 18 H 4.145308 5.164056 3.431947 5.078094 5.773328 19 C 4.961543 5.888173 4.534817 4.420743 4.736883 20 C 4.424656 6.299014 5.077334 4.029710 4.102237 21 O 5.156501 6.441906 5.268562 4.155401 4.169254 22 O 5.853855 6.275134 5.036983 4.999494 5.284446 23 O 4.940804 7.012745 5.964661 4.305095 4.117508 11 12 13 14 15 11 C 0.000000 12 H 1.100558 0.000000 13 H 2.133618 2.496461 0.000000 14 H 3.438493 4.312172 5.020363 0.000000 15 C 4.477454 5.001541 5.155759 4.486542 0.000000 16 H 5.061681 5.737929 5.722031 4.381589 1.090236 17 C 4.254915 4.658857 4.452024 5.187398 1.348677 18 H 4.652258 5.113450 4.347385 5.751715 2.216506 19 C 4.013700 4.057807 4.415433 5.587510 2.303695 20 C 4.403173 4.695506 5.558171 4.449544 1.497303 21 O 4.138377 4.124165 5.149318 5.179676 2.356147 22 O 4.291205 4.074688 4.380909 6.467482 3.504465 23 O 4.983169 5.246705 6.441650 4.414268 2.506879 16 17 18 19 20 16 H 0.000000 17 C 2.216483 0.000000 18 H 2.761398 1.090235 0.000000 19 C 3.379219 1.497302 2.267892 0.000000 20 C 2.267905 2.303717 3.379246 2.272706 0.000000 21 O 3.382665 2.356148 3.382652 1.409166 1.409199 22 O 4.564769 2.506868 2.925492 1.216736 3.403840 23 O 2.925540 3.504479 4.564795 3.403817 1.216723 21 22 23 21 O 0.000000 22 O 2.241654 0.000000 23 O 2.241662 4.446513 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070029 0.5239125 0.4570208 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.9619464515 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939785710290E-01 A.U. after 11 cycles Convg = 0.7468D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.76D-07 Max=9.20D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.29 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 0.000138494 0.000013948 0.000008838 2 6 0.000167092 0.000002948 0.000054589 3 6 0.000131611 -0.000008014 -0.000005307 4 6 0.000267827 0.000015607 0.000104742 5 1 -0.000014501 0.000004169 -0.000010215 6 1 0.000010387 0.000018543 0.000024974 7 1 -0.000041556 -0.000028864 0.000022671 8 1 0.000060537 -0.000015758 0.000064947 9 6 0.000129393 0.000003679 0.000025627 10 1 0.000012125 0.000000611 0.000002983 11 6 0.000067820 0.000000435 -0.000020696 12 1 0.000006099 -0.000007072 -0.000017757 13 1 0.000007428 -0.000004625 -0.000003136 14 1 0.000017429 0.000003667 0.000007673 15 6 -0.000159759 -0.000000463 -0.000055623 16 1 -0.000016203 0.000000814 -0.000004908 17 6 -0.000162147 0.000001129 -0.000056937 18 1 -0.000016397 -0.000000967 -0.000004842 19 6 -0.000115970 -0.000000522 -0.000031542 20 6 -0.000112513 0.000000501 -0.000029971 21 8 -0.000113404 0.000000105 -0.000020170 22 8 -0.000135464 -0.000001481 -0.000029501 23 8 -0.000128326 0.000001610 -0.000026441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267827 RMS 0.000068439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25864 NET REACTION COORDINATE UP TO THIS POINT = 18.37591 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935107 -0.759451 -0.328184 2 6 0 2.179291 -1.408645 0.768865 3 6 0 2.162378 1.409271 0.758462 4 6 0 2.974755 0.761428 -0.298237 5 1 0 3.989555 -1.152162 -0.308822 6 1 0 2.490397 -1.098118 -1.305176 7 1 0 4.041244 1.098345 -0.167853 8 1 0 2.639013 1.156705 -1.296700 9 6 0 1.506243 -0.724293 1.706903 10 1 0 0.951613 -1.231689 2.510690 11 6 0 1.486498 0.723807 1.693678 12 1 0 0.899712 1.230204 2.475010 13 1 0 2.157437 2.510360 0.739431 14 1 0 2.201701 -2.509675 0.768176 15 6 0 -1.100180 -0.674180 -1.696003 16 1 0 -0.651243 -1.380241 -2.394968 17 6 0 -1.101650 0.674496 -1.696404 18 1 0 -0.654483 1.381163 -2.395891 19 6 0 -1.865161 1.136013 -0.493920 20 6 0 -1.863092 -1.136696 -0.493523 21 8 0 -2.316205 -0.000604 0.206363 22 8 0 -2.156480 2.222743 -0.030673 23 8 0 -2.152957 -2.223759 -0.030193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481967 0.000000 3 C 2.545833 2.817987 0.000000 4 C 1.521690 2.545719 1.481982 0.000000 5 H 1.125370 2.122322 3.322440 2.166046 0.000000 6 H 1.125600 2.120108 3.263924 2.169433 1.800865 7 H 2.168099 3.260262 2.117751 1.126016 2.255510 8 H 2.167337 3.325496 2.124773 1.125120 2.851443 9 C 2.486858 1.342105 2.425314 2.895596 3.226926 10 H 3.495205 2.138331 3.392775 3.994457 4.145487 11 C 2.895936 2.425406 1.342126 2.486774 3.714102 12 H 3.994929 3.392901 2.138440 3.495204 4.792965 13 H 3.526505 3.919177 1.101264 2.191695 4.227239 14 H 2.191613 1.101257 3.919155 3.526323 2.489817 15 C 4.261660 4.167726 4.583607 4.540905 5.296993 16 H 4.185557 4.245300 5.063790 4.704348 5.093234 17 C 4.497069 4.602347 4.149716 4.310395 5.584122 18 H 4.662918 5.082223 4.229118 4.237404 5.686887 19 C 5.163605 4.942418 4.226606 4.858332 6.288696 20 C 4.815844 4.243634 4.924817 5.200555 5.855580 21 O 5.332717 4.744309 4.727608 5.369318 6.430716 22 O 5.908151 5.711843 4.465087 5.341966 7.017199 23 O 5.302960 4.480098 5.695876 5.939412 6.241507 6 7 8 9 10 6 H 0.000000 7 H 2.919432 0.000000 8 H 2.259732 1.801097 0.000000 9 C 3.190755 3.641833 3.720611 0.000000 10 H 4.116616 4.706322 4.800829 1.100518 0.000000 11 C 3.649705 3.183127 3.233891 1.448295 2.185767 12 H 4.716054 4.107473 4.154078 2.185847 2.462698 13 H 4.160816 2.523029 2.492012 3.438463 4.312111 14 H 2.524801 4.156666 4.230519 2.133649 2.496462 15 C 3.636580 5.649011 4.182481 4.286691 4.713485 16 H 3.337236 5.755247 4.297450 4.680850 5.163012 17 C 4.024676 5.381958 3.792736 4.510012 5.054609 18 H 4.150514 5.205189 3.479327 5.092602 5.786284 19 C 4.961890 5.915518 4.575201 4.435168 4.750569 20 C 4.428671 6.321602 5.116027 4.045289 4.117873 21 O 5.156812 6.462576 5.305917 4.169707 4.183793 22 O 5.852003 6.300386 5.073067 5.011958 5.296401 23 O 4.945036 7.030181 5.999546 4.319218 4.132632 11 12 13 14 15 11 C 0.000000 12 H 1.100561 0.000000 13 H 2.133663 2.496579 0.000000 14 H 3.438528 4.312209 5.020312 0.000000 15 C 4.487228 5.002360 5.165724 4.510392 0.000000 16 H 5.070896 5.739040 5.731485 4.406857 1.090238 17 C 4.265396 4.659931 4.463781 5.208187 1.348676 18 H 4.662670 5.115075 4.360301 5.771284 2.216512 19 C 4.023570 4.058071 4.426203 5.605647 2.303692 20 C 4.411924 4.695475 5.566493 4.472079 1.497303 21 O 4.146979 4.123563 5.157769 5.198321 2.356145 22 O 4.300173 4.074787 4.391544 6.482875 3.504462 23 O 4.990543 5.246398 6.448543 4.436461 2.506882 16 17 18 19 20 16 H 0.000000 17 C 2.216484 0.000000 18 H 2.761407 1.090238 0.000000 19 C 3.379218 1.497303 2.267892 0.000000 20 C 2.267903 2.303722 3.379254 2.272710 0.000000 21 O 3.382665 2.356147 3.382651 1.409162 1.409204 22 O 4.564770 2.506870 2.925492 1.216736 3.403842 23 O 2.925547 3.504481 4.564802 3.403812 1.216718 21 22 23 21 O 0.000000 22 O 2.241645 0.000000 23 O 2.241657 4.446504 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1072679 0.5203156 0.4542490 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.5724788474 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940219849616E-01 A.U. after 11 cycles Convg = 0.9228D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.54D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.77D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.33 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 0.000123112 0.000020206 -0.000020870 2 6 0.000171324 0.000003260 0.000051506 3 6 0.000127000 -0.000010237 -0.000027371 4 6 0.000290130 0.000020499 0.000104482 5 1 -0.000038788 0.000012352 -0.000016584 6 1 0.000014507 0.000029934 0.000044798 7 1 -0.000077453 -0.000043622 0.000022480 8 1 0.000076934 -0.000028401 0.000099748 9 6 0.000129928 0.000007375 0.000028345 10 1 0.000013803 0.000001662 0.000003469 11 6 0.000050118 -0.000001989 -0.000032045 12 1 0.000006796 -0.000010627 -0.000024300 13 1 0.000005867 -0.000007648 -0.000005682 14 1 0.000018710 0.000006473 0.000008555 15 6 -0.000149391 -0.000000348 -0.000050289 16 1 -0.000014979 0.000000649 -0.000004525 17 6 -0.000152166 0.000000967 -0.000051853 18 1 -0.000015187 -0.000000820 -0.000004477 19 6 -0.000110716 -0.000000417 -0.000028934 20 6 -0.000106745 0.000000386 -0.000027018 21 8 -0.000109862 0.000000165 -0.000018372 22 8 -0.000130534 -0.000001246 -0.000027425 23 8 -0.000122407 0.000001426 -0.000023636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290130 RMS 0.000069743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25855 NET REACTION COORDINATE UP TO THIS POINT = 18.63446 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.940915 -0.759191 -0.328024 2 6 0 2.190677 -1.408627 0.772771 3 6 0 2.168638 1.409234 0.758498 4 6 0 2.992993 0.761090 -0.288770 5 1 0 3.992414 -1.160016 -0.322776 6 1 0 2.482632 -1.088436 -1.302096 7 1 0 4.059872 1.088515 -0.137783 8 1 0 2.677944 1.164402 -1.290723 9 6 0 1.515068 -0.724216 1.708946 10 1 0 0.962960 -1.231416 2.514581 11 6 0 1.489204 0.723782 1.691176 12 1 0 0.894893 1.230026 2.466905 13 1 0 2.159639 2.510217 0.736185 14 1 0 2.217487 -2.509535 0.775133 15 6 0 -1.109781 -0.674159 -1.699322 16 1 0 -0.662277 -1.380212 -2.399217 17 6 0 -1.111449 0.674516 -1.699835 18 1 0 -0.665949 1.381197 -2.400374 19 6 0 -1.872444 1.136018 -0.495749 20 6 0 -1.870107 -1.136695 -0.495213 21 8 0 -2.321761 -0.000602 0.205628 22 8 0 -2.162959 2.222741 -0.031980 23 8 0 -2.159014 -2.223752 -0.031285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482016 0.000000 3 C 2.545390 2.817983 0.000000 4 C 1.521679 2.545241 1.482033 0.000000 5 H 1.125317 2.123272 3.331120 2.165790 0.000000 6 H 1.125718 2.119630 3.253152 2.169803 1.801009 7 H 2.168474 3.249418 2.117297 1.126160 2.257137 8 H 2.167061 3.334054 2.125710 1.125089 2.840365 9 C 2.486666 1.342121 2.425307 2.895042 3.233429 10 H 3.495097 2.138362 3.392715 3.993731 4.151299 11 C 2.895486 2.425428 1.342149 2.486556 3.724347 12 H 3.994348 3.392880 2.138503 3.495092 4.805128 13 H 3.525899 3.919137 1.101245 2.191907 4.236871 14 H 2.191804 1.101237 3.919109 3.525661 2.485351 15 C 4.277362 4.188522 4.596677 4.569721 5.306913 16 H 4.202201 4.266341 5.076047 4.732881 5.101592 17 C 4.512099 4.621397 4.164395 4.341088 5.595643 18 H 4.678179 5.100224 4.244307 4.269808 5.698642 19 C 5.175748 4.959165 4.240062 4.884249 6.300655 20 C 4.828704 4.262827 4.936092 5.224361 5.865102 21 O 5.343781 4.760912 4.738881 5.391773 6.441449 22 O 5.918538 5.726133 4.477654 5.365278 7.029668 23 O 5.314345 4.497861 5.705341 5.959762 6.249526 6 7 8 9 10 6 H 0.000000 7 H 2.929578 0.000000 8 H 2.261317 1.801320 0.000000 9 C 3.183584 3.629384 3.730573 0.000000 10 H 4.110579 4.691266 4.812634 1.100510 0.000000 11 C 3.637404 3.175918 3.240211 1.448338 2.185801 12 H 4.701228 4.101404 4.159729 2.185905 2.462844 13 H 4.148399 2.529020 2.487612 3.438501 4.312140 14 H 2.530751 4.144124 4.239999 2.133721 2.496619 15 C 3.637972 5.680734 4.230144 4.302166 4.729034 16 H 3.343540 5.788557 4.342913 4.695547 5.177735 17 C 4.022887 5.417930 3.842768 4.524913 5.069226 18 H 4.149562 5.247701 3.529865 5.106477 5.799644 19 C 4.956317 5.943296 4.619396 4.449313 4.765117 20 C 4.427157 6.343813 5.158745 4.060525 4.134501 21 O 5.151583 6.483005 5.347275 4.183879 4.199471 22 O 5.844536 6.326238 5.112618 5.024267 5.309194 23 O 4.944571 7.046773 6.038372 4.333116 4.148841 11 12 13 14 15 11 C 0.000000 12 H 1.100566 0.000000 13 H 2.133739 2.496770 0.000000 14 H 3.438585 4.312269 5.020236 0.000000 15 C 4.494934 5.000209 5.173108 4.534561 0.000000 16 H 5.078087 5.737357 5.738414 4.432257 1.090240 17 C 4.273731 4.657867 4.472584 5.229289 1.348676 18 H 4.670937 5.113657 4.369970 5.791014 2.216517 19 C 4.031533 4.055158 4.434386 5.624298 2.303689 20 C 4.418896 4.692626 5.572716 4.495207 1.497302 21 O 4.153919 4.120034 5.164170 5.217648 2.356143 22 O 4.307486 4.071900 4.399725 6.498782 3.504460 23 O 4.996431 5.243652 6.453699 4.459344 2.506886 16 17 18 19 20 16 H 0.000000 17 C 2.216484 0.000000 18 H 2.761412 1.090240 0.000000 19 C 3.379217 1.497304 2.267893 0.000000 20 C 2.267902 2.303727 3.379262 2.272714 0.000000 21 O 3.382666 2.356147 3.382651 1.409156 1.409212 22 O 4.564770 2.506873 2.925496 1.216737 3.403844 23 O 2.925557 3.504484 4.564809 3.403807 1.216712 21 22 23 21 O 0.000000 22 O 2.241635 0.000000 23 O 2.241653 4.446494 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1076352 0.5169833 0.4516658 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.2143662818 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940659359865E-01 A.U. after 11 cycles Convg = 0.8976D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.11D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.54D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.27D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108536 0.000027046 -0.000058063 2 6 0.000179999 0.000003580 0.000045498 3 6 0.000125397 -0.000012475 -0.000053121 4 6 0.000319285 0.000024486 0.000101923 5 1 -0.000074520 0.000025488 -0.000023338 6 1 0.000023637 0.000045619 0.000075178 7 1 -0.000124468 -0.000062278 0.000019719 8 1 0.000096022 -0.000046067 0.000145244 9 6 0.000132808 0.000012751 0.000033557 10 1 0.000016521 0.000003599 0.000003469 11 6 0.000032075 -0.000006107 -0.000043089 12 1 0.000008055 -0.000015057 -0.000031727 13 1 0.000004326 -0.000011812 -0.000008620 14 1 0.000020495 0.000010511 0.000009414 15 6 -0.000139627 -0.000000253 -0.000045450 16 1 -0.000013794 0.000000473 -0.000004197 17 6 -0.000142819 0.000000759 -0.000047290 18 1 -0.000014044 -0.000000654 -0.000004194 19 6 -0.000105997 -0.000000314 -0.000026696 20 6 -0.000101522 0.000000264 -0.000024361 21 8 -0.000106925 0.000000213 -0.000016841 22 8 -0.000126288 -0.000000980 -0.000025845 23 8 -0.000117151 0.000001209 -0.000021171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319285 RMS 0.000074553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25850 NET REACTION COORDINATE UP TO THIS POINT = 18.89296 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944658 -0.758760 -0.329003 2 6 0 2.201925 -1.408595 0.776736 3 6 0 2.173766 1.409184 0.757827 4 6 0 3.011513 0.760587 -0.278582 5 1 0 3.992390 -1.168992 -0.341372 6 1 0 2.469664 -1.076523 -1.299032 7 1 0 4.078421 1.076455 -0.103888 8 1 0 2.720544 1.173220 -1.283961 9 6 0 1.523933 -0.724112 1.711174 10 1 0 0.975435 -1.231017 2.519442 11 6 0 1.490741 0.723726 1.687923 12 1 0 0.888007 1.229716 2.457296 13 1 0 2.159961 2.509998 0.731510 14 1 0 2.234053 -2.509315 0.782720 15 6 0 -1.118463 -0.674142 -1.702205 16 1 0 -0.672159 -1.380188 -2.402875 17 6 0 -1.120348 0.674533 -1.702845 18 1 0 -0.676293 1.381223 -2.404297 19 6 0 -1.879184 1.136022 -0.497392 20 6 0 -1.876555 -1.136695 -0.496695 21 8 0 -2.326976 -0.000597 0.204948 22 8 0 -2.169022 2.222740 -0.033184 23 8 0 -2.164621 -2.223742 -0.032238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482092 0.000000 3 C 2.544692 2.817983 0.000000 4 C 1.521653 2.544500 1.482107 0.000000 5 H 1.125250 2.124463 3.341052 2.165488 0.000000 6 H 1.125854 2.119144 3.239902 2.170228 1.801210 7 H 2.168896 3.236080 2.116831 1.126314 2.259609 8 H 2.166730 3.343832 2.126862 1.125041 2.827017 9 C 2.486359 1.342149 2.425305 2.894192 3.241009 10 H 3.494925 2.138419 3.392631 3.992622 4.158139 11 C 2.894759 2.425456 1.342183 2.486212 3.736130 12 H 3.993409 3.392838 2.138593 3.494909 4.819081 13 H 3.524943 3.919079 1.101216 2.192229 4.247805 14 H 2.192106 1.101205 3.919042 3.524637 2.480282 15 C 4.289731 4.208271 4.607686 4.598027 5.312021 16 H 4.215267 4.286151 5.086248 4.760775 5.104157 17 C 4.523940 4.639530 4.176817 4.371293 5.602881 18 H 4.690166 5.117245 4.257069 4.301600 5.705774 19 C 5.185364 4.975332 4.251657 4.909964 6.309740 20 C 4.838909 4.281303 4.945747 5.247900 5.871089 21 O 5.352573 4.777064 4.748666 5.414117 6.449651 22 O 5.926767 5.740012 4.488583 5.388511 7.040016 23 O 5.323436 4.515045 5.713489 5.979906 6.254347 6 7 8 9 10 6 H 0.000000 7 H 2.941391 0.000000 8 H 2.263739 1.801601 0.000000 9 C 3.174892 3.614125 3.742002 0.000000 10 H 4.103332 4.672773 4.826141 1.100500 0.000000 11 C 3.622304 3.167190 3.247546 1.448404 2.185859 12 H 4.682989 4.094129 4.166340 2.185988 2.463069 13 H 4.133056 2.536420 2.482610 3.438566 4.312191 14 H 2.538129 4.128621 4.250754 2.133834 2.496872 15 C 3.633059 5.711989 4.280847 4.316932 4.745189 16 H 3.343910 5.821378 4.391161 4.709422 5.192882 17 C 4.014654 5.453934 3.895716 4.539157 5.084400 18 H 4.142363 5.290753 3.582864 5.119621 5.813364 19 C 4.944741 5.970884 4.666644 4.463078 4.780482 20 C 4.420066 6.365066 5.204691 4.075319 4.152087 21 O 5.140752 6.502656 5.391860 4.197819 4.216246 22 O 5.831373 6.352127 5.154977 5.036331 5.322776 23 O 4.939381 7.062012 6.080379 4.346701 4.166117 11 12 13 14 15 11 C 0.000000 12 H 1.100568 0.000000 13 H 2.133858 2.497063 0.000000 14 H 3.438671 4.312354 5.020122 0.000000 15 C 4.500549 4.995202 5.177816 4.558736 0.000000 16 H 5.083229 5.732973 5.742719 4.457467 1.090242 17 C 4.279896 4.652794 4.478330 5.250421 1.348676 18 H 4.677029 5.109313 4.376272 5.810635 2.216523 19 C 4.037571 4.049236 4.439899 5.643216 2.303685 20 C 4.424070 4.687085 5.576766 4.518638 1.497301 21 O 4.159184 4.113740 5.168457 5.237411 2.356141 22 O 4.313133 4.066204 4.405379 6.514991 3.504458 23 O 5.000819 5.238577 6.457060 4.482638 2.506890 16 17 18 19 20 16 H 0.000000 17 C 2.216482 0.000000 18 H 2.761415 1.090243 0.000000 19 C 3.379214 1.497304 2.267896 0.000000 20 C 2.267903 2.303734 3.379272 2.272718 0.000000 21 O 3.382667 2.356146 3.382653 1.409149 1.409220 22 O 4.564770 2.506876 2.925502 1.216738 3.403848 23 O 2.925569 3.504488 4.564817 3.403801 1.216707 21 22 23 21 O 0.000000 22 O 2.241625 0.000000 23 O 2.241649 4.446484 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1081053 0.5139535 0.4493043 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.8929579823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.941114201415E-01 A.U. after 12 cycles Convg = 0.2655D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.11D-04 Max=9.21D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.80D-07 Max=9.31D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=8.11D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095080 0.000033421 -0.000097994 2 6 0.000191239 0.000004007 0.000036480 3 6 0.000126060 -0.000014426 -0.000078897 4 6 0.000350902 0.000026046 0.000098246 5 1 -0.000117115 0.000042142 -0.000028868 6 1 0.000037304 0.000063183 0.000112257 7 1 -0.000175331 -0.000081584 0.000013863 8 1 0.000113810 -0.000066338 0.000194384 9 6 0.000136919 0.000019055 0.000040053 10 1 0.000020030 0.000006326 0.000002713 11 6 0.000015041 -0.000011404 -0.000053258 12 1 0.000009527 -0.000019712 -0.000038998 13 1 0.000002928 -0.000016546 -0.000011605 14 1 0.000022557 0.000015271 0.000010050 15 6 -0.000130571 -0.000000213 -0.000041056 16 1 -0.000012672 0.000000311 -0.000003888 17 6 -0.000134187 0.000000521 -0.000043207 18 1 -0.000013008 -0.000000495 -0.000003966 19 6 -0.000101818 -0.000000233 -0.000024824 20 6 -0.000096844 0.000000125 -0.000022031 21 8 -0.000104552 0.000000275 -0.000015671 22 8 -0.000122706 -0.000000731 -0.000024737 23 8 -0.000112594 0.000000999 -0.000019047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350902 RMS 0.000082341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25855 NET REACTION COORDINATE UP TO THIS POINT = 19.15151 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946528 -0.758116 -0.330936 2 6 0 2.212933 -1.408545 0.780680 3 6 0 2.177913 1.409118 0.756548 4 6 0 3.029994 0.759883 -0.267846 5 1 0 3.989644 -1.178599 -0.363737 6 1 0 2.452436 -1.062614 -1.295821 7 1 0 4.096352 1.062407 -0.067183 8 1 0 2.765740 1.182682 -1.276282 9 6 0 1.532794 -0.723973 1.713549 10 1 0 0.988850 -1.230460 2.525133 11 6 0 1.491315 0.723630 1.684059 12 1 0 0.879504 1.229240 2.446482 13 1 0 2.158745 2.509686 0.725608 14 1 0 2.251138 -2.508994 0.790710 15 6 0 -1.126251 -0.674133 -1.704681 16 1 0 -0.680926 -1.380174 -2.405983 17 6 0 -1.128364 0.674542 -1.705463 18 1 0 -0.685546 1.381237 -2.407696 19 6 0 -1.885385 1.136025 -0.498866 20 6 0 -1.882447 -1.136696 -0.497986 21 8 0 -2.331847 -0.000588 0.204315 22 8 0 -2.174667 2.222740 -0.034301 23 8 0 -2.169786 -2.223731 -0.033065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482198 0.000000 3 C 2.543676 2.817984 0.000000 4 C 1.521600 2.543437 1.482204 0.000000 5 H 1.125155 2.125857 3.351669 2.165141 0.000000 6 H 1.125988 2.118699 3.224443 2.170668 1.801455 7 H 2.169323 3.220519 2.116399 1.126457 2.263060 8 H 2.166347 3.354273 2.128194 1.124959 2.811820 9 C 2.485906 1.342190 2.425305 2.892985 3.249295 10 H 3.494673 2.138506 3.392512 3.991048 4.165696 11 C 2.893686 2.425489 1.342232 2.485715 3.748812 12 H 3.992019 3.392763 2.138714 3.494635 4.834045 13 H 3.523552 3.918993 1.101170 2.192678 4.259379 14 H 2.192540 1.101158 3.918945 3.523168 2.474895 15 C 4.299042 4.226882 4.616826 4.625502 5.312720 16 H 4.225068 4.304654 5.094576 4.787734 5.101531 17 C 4.532834 4.656654 4.187191 4.400678 5.606101 18 H 4.699119 5.133206 4.267624 4.332468 5.708584 19 C 5.192625 4.990820 4.261577 4.935160 6.315988 20 C 4.846671 4.298956 4.953942 5.270868 5.873774 21 O 5.359252 4.792658 4.757118 5.436046 6.455358 22 O 5.932970 5.753387 4.498041 5.411376 7.048146 23 O 5.330424 4.531549 5.720452 5.999565 6.256215 6 7 8 9 10 6 H 0.000000 7 H 2.954272 0.000000 8 H 2.267134 1.801920 0.000000 9 C 3.164922 3.596385 3.754275 0.000000 10 H 4.095112 4.651226 4.840594 1.100487 0.000000 11 C 3.604733 3.157187 3.255534 1.448497 2.185943 12 H 4.661710 4.085884 4.173610 2.186096 2.463385 13 H 4.115064 2.545084 2.477285 3.438662 4.312267 14 H 2.546792 4.110438 4.262129 2.133999 2.497247 15 C 3.622856 5.742173 4.333461 4.330970 4.761773 16 H 3.339350 5.853082 4.441166 4.722468 5.208308 17 C 4.000956 5.489268 3.950500 4.552719 5.099959 18 H 4.129843 5.333498 3.637429 5.132018 5.827296 19 C 4.928067 5.997745 4.715879 4.476418 4.796463 20 C 4.408314 6.384957 5.252704 4.089633 4.170418 21 O 5.125200 6.521151 5.438538 4.211475 4.233889 22 O 5.813352 6.377548 5.199216 5.048105 5.336960 23 O 4.930282 7.075616 6.124431 4.359935 4.184250 11 12 13 14 15 11 C 0.000000 12 H 1.100565 0.000000 13 H 2.134031 2.497481 0.000000 14 H 3.438788 4.312465 5.019953 0.000000 15 C 4.504326 4.987789 5.180174 4.582625 0.000000 16 H 5.086557 5.726290 5.744702 4.482196 1.090245 17 C 4.284156 4.645199 4.481400 5.271321 1.348677 18 H 4.681200 5.102502 4.379610 5.829907 2.216528 19 C 4.041947 4.040839 4.443115 5.662154 2.303680 20 C 4.427686 4.679307 5.578935 4.542077 1.497301 21 O 4.163016 4.105188 5.170943 5.257348 2.356139 22 O 4.317350 4.058237 4.408884 6.531286 3.504457 23 O 5.003910 5.231571 6.458871 4.506057 2.506895 16 17 18 19 20 16 H 0.000000 17 C 2.216481 0.000000 18 H 2.761415 1.090247 0.000000 19 C 3.379212 1.497305 2.267901 0.000000 20 C 2.267904 2.303742 3.379283 2.272723 0.000000 21 O 3.382670 2.356146 3.382655 1.409142 1.409230 22 O 4.564770 2.506880 2.925511 1.216740 3.403852 23 O 2.925583 3.504492 4.564826 3.403794 1.216701 21 22 23 21 O 0.000000 22 O 2.241614 0.000000 23 O 2.241646 4.446474 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1086789 0.5112141 0.4471588 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.6079159469 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.941589354366E-01 A.U. after 12 cycles Convg = 0.3012D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.10D-04 Max=9.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.81D-07 Max=9.36D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.06D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=8.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082958 0.000038835 -0.000133137 2 6 0.000201242 0.000004557 0.000026012 3 6 0.000127795 -0.000015909 -0.000099968 4 6 0.000377879 0.000024660 0.000095293 5 1 -0.000156996 0.000058781 -0.000031524 6 1 0.000052816 0.000078486 0.000147552 7 1 -0.000219726 -0.000097155 0.000005328 8 1 0.000125737 -0.000085234 0.000237171 9 6 0.000140542 0.000025001 0.000045885 10 1 0.000023565 0.000009285 0.000001351 11 6 0.000000992 -0.000016702 -0.000061752 12 1 0.000010925 -0.000023769 -0.000044977 13 1 0.000001867 -0.000020873 -0.000014168 14 1 0.000024420 0.000019765 0.000010299 15 6 -0.000122254 -0.000000238 -0.000037032 16 1 -0.000011642 0.000000179 -0.000003569 17 6 -0.000126254 0.000000267 -0.000039495 18 1 -0.000012092 -0.000000369 -0.000003744 19 6 -0.000098103 -0.000000187 -0.000023299 20 6 -0.000092692 -0.000000002 -0.000020024 21 8 -0.000102617 0.000000329 -0.000014885 22 8 -0.000119699 -0.000000526 -0.000024070 23 8 -0.000108663 0.000000821 -0.000017248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377879 RMS 0.000090568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25866 NET REACTION COORDINATE UP TO THIS POINT = 19.41017 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947007 -0.757237 -0.333514 2 6 0 2.223696 -1.408472 0.784528 3 6 0 2.181402 1.409034 0.754826 4 6 0 3.048272 0.758962 -0.256723 5 1 0 3.984703 -1.188321 -0.388592 6 1 0 2.432418 -1.047109 -1.292300 7 1 0 4.113339 1.046780 -0.028790 8 1 0 2.812454 1.192284 -1.267605 9 6 0 1.541632 -0.723795 1.715996 10 1 0 1.002929 -1.229730 2.531386 11 6 0 1.491238 0.723492 1.679739 12 1 0 0.869941 1.228580 2.434787 13 1 0 2.156553 2.509272 0.718795 14 1 0 2.268512 -2.508559 0.798850 15 6 0 -1.133319 -0.674133 -1.706828 16 1 0 -0.688787 -1.380172 -2.408639 17 6 0 -1.135673 0.674543 -1.707767 18 1 0 -0.693912 1.381237 -2.410673 19 6 0 -1.891169 1.136024 -0.500214 20 6 0 -1.887904 -1.136701 -0.499127 21 8 0 -2.336466 -0.000577 0.203707 22 8 0 -2.179999 2.222741 -0.035364 23 8 0 -2.174612 -2.223720 -0.033796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482331 0.000000 3 C 2.542316 2.817981 0.000000 4 C 1.521516 2.542027 1.482326 0.000000 5 H 1.125024 2.127398 3.362373 2.164763 0.000000 6 H 1.126098 2.118340 3.207238 2.171080 1.801726 7 H 2.169715 3.203202 2.116049 1.126570 2.267527 8 H 2.165932 3.364791 2.129657 1.124838 2.795372 9 C 2.485295 1.342246 2.425307 2.891392 3.257862 10 H 3.494331 2.138629 3.392351 3.988969 4.173603 11 C 2.892233 2.425524 1.342296 2.485054 3.761700 12 H 3.990134 3.392647 2.138870 3.494266 4.849187 13 H 3.521684 3.918871 1.101108 2.193259 4.270905 14 H 2.193110 1.101092 3.918809 3.521215 2.469485 15 C 4.306037 4.244485 4.624576 4.652125 5.310017 16 H 4.232398 4.321999 5.101487 4.813756 5.094988 17 C 4.539475 4.672884 4.196049 4.429227 5.606133 18 H 4.705736 5.148225 4.276517 4.362416 5.707966 19 C 5.198094 5.005711 4.270304 4.959793 6.319882 20 C 4.852606 4.315888 4.961091 5.293216 5.873874 21 O 5.364348 4.807764 4.764648 5.457499 6.459003 22 O 5.937622 5.766322 4.506478 5.433827 7.054337 23 O 5.335858 4.547460 5.726578 6.018688 6.255805 6 7 8 9 10 6 H 0.000000 7 H 2.967545 0.000000 8 H 2.271545 1.802259 0.000000 9 C 3.154025 3.576715 3.766726 0.000000 10 H 4.086241 4.627273 4.855190 1.100470 0.000000 11 C 3.585228 3.146267 3.263773 1.448618 2.186053 12 H 4.638025 4.076996 4.181194 2.186229 2.463799 13 H 4.094930 2.554756 2.471933 3.438788 4.312363 14 H 2.556484 4.090087 4.273447 2.134219 2.497757 15 C 3.609075 5.771029 4.386975 4.344370 4.778567 16 H 3.331526 5.883383 4.492012 4.734788 5.223829 17 C 3.983462 5.523554 4.006183 4.565683 5.115691 18 H 4.113583 5.375397 3.692819 5.143755 5.841264 19 C 4.907839 6.023648 4.766144 4.489393 4.812816 20 C 4.393442 6.403415 5.301707 4.103533 4.189222 21 O 5.106419 6.538424 5.486260 4.224891 4.252112 22 O 5.791908 6.402268 5.244507 5.059633 5.351523 23 O 4.918635 7.087632 6.169456 4.372873 4.202968 11 12 13 14 15 11 C 0.000000 12 H 1.100556 0.000000 13 H 2.134260 2.498034 0.000000 14 H 3.438935 4.312598 5.019719 0.000000 15 C 4.506716 4.978588 5.180827 4.606082 0.000000 16 H 5.088491 5.717866 5.744961 4.506313 1.090247 17 C 4.286986 4.635752 4.482542 5.291856 1.348678 18 H 4.683907 5.093862 4.380775 5.848718 2.216533 19 C 4.045128 4.030698 4.444755 5.680978 2.303676 20 C 4.430167 4.669916 5.579793 4.565363 1.497300 21 O 4.165845 4.095069 5.172222 5.277308 2.356137 22 O 4.320569 4.048721 4.410957 6.547547 3.504455 23 O 5.006068 5.223177 6.459613 4.529435 2.506900 16 17 18 19 20 16 H 0.000000 17 C 2.216479 0.000000 18 H 2.761414 1.090250 0.000000 19 C 3.379209 1.497306 2.267908 0.000000 20 C 2.267905 2.303750 3.379294 2.272728 0.000000 21 O 3.382673 2.356146 3.382658 1.409134 1.409241 22 O 4.564770 2.506884 2.925521 1.216742 3.403857 23 O 2.925598 3.504497 4.564836 3.403787 1.216694 21 22 23 21 O 0.000000 22 O 2.241603 0.000000 23 O 2.241644 4.446464 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1093570 0.5087021 0.4451829 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.3528159837 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.942080585979E-01 A.U. after 12 cycles Convg = 0.3010D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.27D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.10D-04 Max=9.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.82D-07 Max=9.41D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.07D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=8.23D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.61D-09 Max=1.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073745 0.000043462 -0.000157039 2 6 0.000205984 0.000005136 0.000015870 3 6 0.000130186 -0.000016971 -0.000112954 4 6 0.000393624 0.000021261 0.000093205 5 1 -0.000185577 0.000072116 -0.000030398 6 1 0.000067281 0.000088143 0.000173388 7 1 -0.000250841 -0.000106042 -0.000005091 8 1 0.000129209 -0.000099816 0.000266863 9 6 0.000141575 0.000029491 0.000049102 10 1 0.000026155 0.000011784 -0.000000251 11 6 -0.000008111 -0.000020785 -0.000067520 12 1 0.000012352 -0.000026750 -0.000049001 13 1 0.000001408 -0.000024015 -0.000015894 14 1 0.000025539 0.000023136 0.000010069 15 6 -0.000114604 -0.000000337 -0.000033297 16 1 -0.000010715 0.000000080 -0.000003232 17 6 -0.000118911 0.000000005 -0.000036047 18 1 -0.000011282 -0.000000288 -0.000003499 19 6 -0.000094741 -0.000000186 -0.000022045 20 6 -0.000088958 -0.000000107 -0.000018281 21 8 -0.000100975 0.000000367 -0.000014476 22 8 -0.000117114 -0.000000378 -0.000023752 23 8 -0.000105228 0.000000691 -0.000015720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393624 RMS 0.000096460 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= -0.0000452533 Current lowest Hessian eigenvalue = 0.0000008725 Pt101 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 19.66893 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946741 -0.756126 -0.336390 2 6 0 2.234290 -1.408375 0.788226 3 6 0 2.184646 1.408936 0.752855 4 6 0 3.066357 0.757831 -0.245328 5 1 0 3.978332 -1.197727 -0.414558 6 1 0 2.411254 -1.030480 -1.288363 7 1 0 4.129317 1.030054 0.010296 8 1 0 2.859817 1.201603 -1.257905 9 6 0 1.550461 -0.723580 1.718414 10 1 0 1.017370 -1.228827 2.537876 11 6 0 1.490858 0.723311 1.675104 12 1 0 0.859868 1.227736 2.422496 13 1 0 2.154032 2.508759 0.711437 14 1 0 2.286017 -2.508010 0.806913 15 6 0 -1.139936 -0.674145 -1.708740 16 1 0 -0.696055 -1.380187 -2.410965 17 6 0 -1.142542 0.674530 -1.709854 18 1 0 -0.701708 1.381218 -2.413354 19 6 0 -1.896741 1.136021 -0.501492 20 6 0 -1.893129 -1.136709 -0.500170 21 8 0 -2.340992 -0.000565 0.203099 22 8 0 -2.185206 2.222742 -0.036420 23 8 0 -2.179276 -2.223708 -0.034465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482490 0.000000 3 C 2.540618 2.817970 0.000000 4 C 1.521403 2.540279 1.482471 0.000000 5 H 1.124856 2.129024 3.372663 2.164381 0.000000 6 H 1.126174 2.118099 3.188836 2.171437 1.802010 7 H 2.170050 3.184688 2.115819 1.126647 2.272951 8 H 2.165514 3.374895 2.131197 1.124679 2.778326 9 C 2.484527 1.342317 2.425307 2.889428 3.266334 10 H 3.493898 2.138786 3.392142 3.986400 4.181522 11 C 2.890405 2.425557 1.342374 2.484240 3.774202 12 H 3.987757 3.392485 2.139059 3.493807 4.863801 13 H 3.519347 3.918708 1.101028 2.193965 4.281819 14 H 2.193808 1.101010 3.918630 3.518787 2.464297 15 C 4.311728 4.261377 4.631579 4.678144 5.305253 16 H 4.238311 4.338495 5.107583 4.839096 5.086141 17 C 4.544824 4.688485 4.204101 4.457197 5.604150 18 H 4.710966 5.162560 4.284470 4.391726 5.705166 19 C 5.202576 5.020233 4.278503 4.984073 6.322216 20 C 4.857572 4.332361 4.967759 5.315141 5.872402 21 O 5.368616 4.822603 4.771826 5.478656 6.461312 22 O 5.941424 5.779013 4.514515 5.456053 7.059164 23 O 5.340506 4.563020 5.732346 6.037441 6.254058 6 7 8 9 10 6 H 0.000000 7 H 2.980613 0.000000 8 H 2.276913 1.802607 0.000000 9 C 3.142587 3.555754 3.778784 0.000000 10 H 4.077053 4.601675 4.869246 1.100446 0.000000 11 C 3.564414 3.134827 3.271904 1.448765 2.186186 12 H 4.612680 4.067811 4.188775 2.186386 2.464309 13 H 4.073276 2.565134 2.466799 3.438940 4.312474 14 H 2.566896 4.068200 4.284150 2.134495 2.498401 15 C 3.593695 5.798655 4.440688 4.357300 4.795351 16 H 3.322334 5.912358 4.543062 4.746550 5.239253 17 C 3.964112 5.556780 4.062136 4.578209 5.131394 18 H 4.095415 5.416289 3.748571 5.154992 5.855104 19 C 4.885869 6.048680 4.816774 4.502144 4.829318 20 C 4.377242 6.420692 5.350921 4.117172 4.208232 21 O 5.086160 6.554711 5.534271 4.238200 4.270645 22 O 5.768732 6.426343 5.290275 5.071042 5.366267 23 O 4.906018 7.098402 6.214662 4.385648 4.221998 11 12 13 14 15 11 C 0.000000 12 H 1.100540 0.000000 13 H 2.134544 2.498721 0.000000 14 H 3.439109 4.312750 5.019413 0.000000 15 C 4.508255 4.968247 5.180576 4.629117 0.000000 16 H 5.089524 5.708284 5.744240 4.529843 1.090250 17 C 4.288953 4.625149 4.482683 5.312033 1.348678 18 H 4.685688 5.084046 4.380744 5.867087 2.216538 19 C 4.047682 4.019579 4.445714 5.699680 2.303672 20 C 4.432026 4.659567 5.580048 4.588485 1.497300 21 O 4.168197 4.084109 5.173041 5.297271 2.356136 22 O 4.323315 4.038413 4.412492 6.563769 3.504454 23 O 5.007736 5.213973 6.459889 4.552755 2.506905 16 17 18 19 20 16 H 0.000000 17 C 2.216478 0.000000 18 H 2.761412 1.090254 0.000000 19 C 3.379207 1.497307 2.267916 0.000000 20 C 2.267908 2.303758 3.379306 2.272733 0.000000 21 O 3.382678 2.356146 3.382662 1.409126 1.409252 22 O 4.564771 2.506888 2.925534 1.216744 3.403863 23 O 2.925616 3.504502 4.564846 3.403780 1.216688 21 22 23 21 O 0.000000 22 O 2.241591 0.000000 23 O 2.241641 4.446454 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1101405 0.5063208 0.4433025 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.1169527080 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.942573437781E-01 A.U. after 12 cycles Convg = 0.2941D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.27D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.09D-04 Max=9.30D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.17D-06 Max=4.92D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.83D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.08D-07 Max=8.19D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.47D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=2.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.45 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 0.000070337 0.000047446 -0.000165990 2 6 0.000202581 0.000005589 0.000007096 3 6 0.000133528 -0.000017757 -0.000116366 4 6 0.000393709 0.000017584 0.000090053 5 1 -0.000198287 0.000080286 -0.000025462 6 1 0.000078822 0.000090622 0.000185720 7 1 -0.000266673 -0.000107334 -0.000016660 8 1 0.000123876 -0.000108911 0.000281264 9 6 0.000137924 0.000031923 0.000048244 10 1 0.000026953 0.000013290 -0.000001792 11 6 -0.000010756 -0.000022834 -0.000069305 12 1 0.000014168 -0.000028524 -0.000050853 13 1 0.000001797 -0.000025591 -0.000016477 14 1 0.000025405 0.000024929 0.000009292 15 6 -0.000107512 -0.000000498 -0.000029794 16 1 -0.000009886 0.000000008 -0.000002882 17 6 -0.000111971 -0.000000272 -0.000032779 18 1 -0.000010543 -0.000000250 -0.000003224 19 6 -0.000091556 -0.000000216 -0.000020955 20 6 -0.000085526 -0.000000215 -0.000016732 21 8 -0.000099490 0.000000409 -0.000014332 22 8 -0.000114778 -0.000000288 -0.000023667 23 8 -0.000102124 0.000000602 -0.000014399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393709 RMS 0.000098343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 19.92775 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946506 -0.754809 -0.339192 2 6 0 2.244842 -1.408253 0.791729 3 6 0 2.188121 1.408826 0.750847 4 6 0 3.084382 0.756524 -0.233749 5 1 0 3.971516 -1.206475 -0.440187 6 1 0 2.390717 -1.013279 -1.283986 7 1 0 4.144424 1.012793 0.049181 8 1 0 2.907106 1.210306 -1.247222 9 6 0 1.559296 -0.723332 1.720677 10 1 0 1.031821 -1.227776 2.544218 11 6 0 1.490547 0.723092 1.670286 12 1 0 0.849841 1.226730 2.409869 13 1 0 2.151901 2.508163 0.703941 14 1 0 2.303518 -2.507361 0.814686 15 6 0 -1.146424 -0.674173 -1.710518 16 1 0 -0.703094 -1.380225 -2.413086 17 6 0 -1.149298 0.674502 -1.711826 18 1 0 -0.709299 1.381176 -2.415870 19 6 0 -1.902363 1.136012 -0.502764 20 6 0 -1.898375 -1.136722 -0.501169 21 8 0 -2.345644 -0.000551 0.202458 22 8 0 -2.190536 2.222741 -0.037524 23 8 0 -2.184004 -2.223697 -0.035105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482668 0.000000 3 C 2.538632 2.817947 0.000000 4 C 1.521268 2.538246 1.482637 0.000000 5 H 1.124654 2.130665 3.382138 2.164021 0.000000 6 H 1.126208 2.117989 3.169887 2.171721 1.802289 7 H 2.170313 3.165637 2.115727 1.126682 2.279151 8 H 2.165121 3.384194 2.132752 1.124488 2.761359 9 C 2.483627 1.342399 2.425302 2.887151 3.274380 10 H 3.493389 2.138974 3.391884 3.983410 4.189144 11 C 2.888254 2.425584 1.342464 2.483300 3.785833 12 H 3.984952 3.392277 2.139277 3.493278 4.877311 13 H 3.516606 3.918503 1.100933 2.194772 4.291685 14 H 2.194608 1.100912 3.918407 3.515951 2.459518 15 C 4.317304 4.277944 4.638577 4.703984 5.300038 16 H 4.244027 4.354532 5.113551 4.864174 5.076859 17 C 4.550018 4.703812 4.212168 4.485029 5.601596 18 H 4.715923 5.176539 4.292308 4.420844 5.701692 19 C 5.207062 5.034711 4.286961 5.008394 6.324051 20 C 4.862609 4.348743 4.974617 5.337019 5.870622 21 O 5.373001 4.837503 4.779341 5.499875 6.463262 22 O 5.945252 5.791750 4.522900 5.478418 7.063466 23 O 5.345300 4.578567 5.738329 6.056160 6.252140 6 7 8 9 10 6 H 0.000000 7 H 2.992957 0.000000 8 H 2.283055 1.802950 0.000000 9 C 3.131027 3.534249 3.789983 0.000000 10 H 4.067893 4.575332 4.882208 1.100415 0.000000 11 C 3.543024 3.123295 3.279614 1.448933 2.186338 12 H 4.586557 4.058682 4.196061 2.186562 2.464907 13 H 4.050857 2.575848 2.462074 3.439112 4.312591 14 H 2.577656 4.045543 4.293813 2.134817 2.499165 15 C 3.578868 5.825416 4.494109 4.369948 4.811861 16 H 3.313787 5.940347 4.593869 4.757932 5.254335 17 C 3.945043 5.589193 4.117931 4.590480 5.146830 18 H 4.077337 5.456263 3.804381 5.165898 5.868611 19 C 4.864185 6.073175 4.867312 4.514857 4.845723 20 C 4.361692 6.437292 5.399795 4.130736 4.227141 21 O 5.066385 6.570490 5.582036 4.251583 4.289195 22 O 5.745727 6.450055 5.336136 5.082506 5.380990 23 O 4.894169 7.108514 6.259473 4.398427 4.241025 11 12 13 14 15 11 C 0.000000 12 H 1.100518 0.000000 13 H 2.134875 2.499525 0.000000 14 H 3.439302 4.312913 5.019037 0.000000 15 C 4.509524 4.957429 5.180331 4.651809 0.000000 16 H 5.090180 5.698133 5.743381 4.552874 1.090254 17 C 4.290668 4.614096 4.482874 5.331927 1.348680 18 H 4.687117 5.073709 4.380615 5.885089 2.216543 19 C 4.050246 4.008278 4.447021 5.718328 2.303668 20 C 4.433838 4.648950 5.580521 4.611510 1.497300 21 O 4.170677 4.073083 5.174267 5.317295 2.356135 22 O 4.326192 4.028109 4.414521 6.580019 3.504454 23 O 5.009416 5.204571 6.460399 4.576074 2.506911 16 17 18 19 20 16 H 0.000000 17 C 2.216477 0.000000 18 H 2.761410 1.090259 0.000000 19 C 3.379205 1.497307 2.267924 0.000000 20 C 2.267911 2.303767 3.379319 2.272739 0.000000 21 O 3.382683 2.356146 3.382667 1.409117 1.409264 22 O 4.564773 2.506892 2.925547 1.216747 3.403868 23 O 2.925634 3.504507 4.564856 3.403774 1.216681 21 22 23 21 O 0.000000 22 O 2.241579 0.000000 23 O 2.241639 4.446444 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1110298 0.5039521 0.4414256 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.8866460465 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.943045856014E-01 A.U. after 12 cycles Convg = 0.3177D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.08D-04 Max=9.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.90D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.51D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.08D-07 Max=8.89D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.06D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.82D-09 Max=2.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.47 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 0.000075287 0.000050499 -0.000157990 2 6 0.000189406 0.000005761 0.000000613 3 6 0.000137610 -0.000018345 -0.000109595 4 6 0.000375467 0.000015382 0.000083700 5 1 -0.000192630 0.000081929 -0.000017530 6 1 0.000085592 0.000085466 0.000182330 7 1 -0.000266452 -0.000101024 -0.000028189 8 1 0.000110549 -0.000111740 0.000279447 9 6 0.000127967 0.000031829 0.000042384 10 1 0.000025323 0.000013363 -0.000002977 11 6 -0.000006091 -0.000022187 -0.000066145 12 1 0.000016571 -0.000028958 -0.000050361 13 1 0.000003131 -0.000025334 -0.000015687 14 1 0.000023666 0.000024791 0.000007993 15 6 -0.000100870 -0.000000717 -0.000026491 16 1 -0.000009151 -0.000000050 -0.000002536 17 6 -0.000105242 -0.000000571 -0.000029604 18 1 -0.000009842 -0.000000246 -0.000002921 19 6 -0.000088378 -0.000000276 -0.000019922 20 6 -0.000082279 -0.000000313 -0.000015324 21 8 -0.000097990 0.000000437 -0.000014320 22 8 -0.000112441 -0.000000237 -0.000023679 23 8 -0.000099202 0.000000543 -0.000013194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375467 RMS 0.000095352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 20.18656 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947299 -0.753346 -0.341480 2 6 0 2.255487 -1.408112 0.794977 3 6 0 2.192400 1.408716 0.749068 4 6 0 3.102538 0.755114 -0.222111 5 1 0 3.965617 -1.214234 -0.463698 6 1 0 2.372988 -0.996277 -1.279273 7 1 0 4.158959 0.995791 0.086810 8 1 0 2.953460 1.218083 -1.235726 9 6 0 1.568103 -0.723067 1.722603 10 1 0 1.045739 -1.226642 2.549876 11 6 0 1.490750 0.722850 1.665442 12 1 0 0.840541 1.225618 2.397239 13 1 0 2.151034 2.507526 0.696846 14 1 0 2.320786 -2.506647 0.821905 15 6 0 -1.153158 -0.674225 -1.712257 16 1 0 -0.710318 -1.380297 -2.415121 17 6 0 -1.156312 0.674451 -1.713786 18 1 0 -0.717094 1.381101 -2.418348 19 6 0 -1.908355 1.135997 -0.504101 20 6 0 -1.903955 -1.136742 -0.502179 21 8 0 -2.350702 -0.000534 0.201743 22 8 0 -2.196303 2.222740 -0.038747 23 8 0 -2.189081 -2.223686 -0.035752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482854 0.000000 3 C 2.536470 2.817908 0.000000 4 C 1.521118 2.536042 1.482813 0.000000 5 H 1.124422 2.132228 3.390422 2.163701 0.000000 6 H 1.126191 2.118001 3.151312 2.171913 1.802536 7 H 2.170491 3.146975 2.115761 1.126669 2.285749 8 H 2.164775 3.392318 2.134235 1.124268 2.745297 9 C 2.482647 1.342488 2.425287 2.884688 3.281650 10 H 3.492832 2.139180 3.391585 3.980162 4.196125 11 C 2.885901 2.425599 1.342559 2.482288 3.796115 12 H 3.981873 3.392028 2.139514 3.492707 4.889165 13 H 3.513609 3.918260 1.100828 2.195630 4.300125 14 H 2.195460 1.100803 3.918144 3.512861 2.455315 15 C 4.324238 4.294610 4.646453 4.730168 5.296448 16 H 4.251026 4.370527 5.120201 4.889493 5.069516 17 C 4.556474 4.719251 4.221216 4.513248 5.600358 18 H 4.721973 5.190511 4.300982 4.450271 5.699491 19 C 5.212815 5.049522 4.296627 5.033253 6.326829 20 C 4.869033 4.365457 4.982480 5.359341 5.870210 21 O 5.378721 4.852853 4.788041 5.521638 6.466202 22 O 5.950242 5.804878 4.532549 5.501387 7.068424 23 O 5.351427 4.594503 5.745230 6.075296 6.251595 6 7 8 9 10 6 H 0.000000 7 H 3.004032 0.000000 8 H 2.289593 1.803259 0.000000 9 C 3.119895 3.513236 3.799867 0.000000 10 H 4.059192 4.549510 4.893553 1.100378 0.000000 11 C 3.522086 3.112220 3.286571 1.449112 2.186499 12 H 4.560916 4.050038 4.202728 2.186745 2.465559 13 H 4.028765 2.586359 2.457923 3.439290 4.312703 14 H 2.588222 4.023222 4.302062 2.135169 2.500008 15 C 3.567197 5.851853 4.546672 4.382455 4.827638 16 H 3.308231 5.967856 4.643902 4.769058 5.268637 17 C 3.928879 5.621166 4.173045 4.602636 5.161588 18 H 4.061776 5.495469 3.859811 5.176594 5.881424 19 C 4.845346 6.097634 4.917241 4.527703 4.861636 20 C 4.349235 6.453955 5.447732 4.144390 4.245447 21 O 5.049570 6.586468 5.628986 4.265220 4.307306 22 O 5.725329 6.473834 5.381650 5.094201 5.395372 23 O 4.885218 7.118825 6.303289 4.411361 4.259534 11 12 13 14 15 11 C 0.000000 12 H 1.100489 0.000000 13 H 2.135233 2.500403 0.000000 14 H 3.439500 4.313074 5.018604 0.000000 15 C 4.511199 4.946939 5.181216 4.674188 0.000000 16 H 5.091063 5.688125 5.743417 4.575434 1.090257 17 C 4.292838 4.603448 4.484400 5.351572 1.348681 18 H 4.688839 5.063624 4.381715 5.902757 2.216547 19 C 4.053582 3.997779 4.449944 5.736967 2.303664 20 C 4.436292 4.638926 5.582230 4.634466 1.497300 21 O 4.174022 4.062966 5.176980 5.337416 2.356134 22 O 4.329930 4.018793 4.418318 6.596356 3.504454 23 O 5.011716 5.195744 6.462017 4.599408 2.506918 16 17 18 19 20 16 H 0.000000 17 C 2.216477 0.000000 18 H 2.761408 1.090263 0.000000 19 C 3.379205 1.497308 2.267933 0.000000 20 C 2.267914 2.303775 3.379331 2.272745 0.000000 21 O 3.382688 2.356146 3.382672 1.409110 1.409276 22 O 4.564775 2.506897 2.925562 1.216749 3.403874 23 O 2.925652 3.504512 4.564866 3.403767 1.216675 21 22 23 21 O 0.000000 22 O 2.241567 0.000000 23 O 2.241635 4.446433 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1120204 0.5014567 0.4394418 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.6450214207 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.943473949251E-01 A.U. after 12 cycles Convg = 0.2877D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.07D-04 Max=9.36D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.19D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.85D-07 Max=9.57D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.09D-07 Max=9.64D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=2.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.47 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 0.000088445 0.000051808 -0.000131477 2 6 0.000166058 0.000005578 -0.000001684 3 6 0.000140278 -0.000018709 -0.000092148 4 6 0.000337482 0.000015836 0.000074392 5 1 -0.000165348 0.000074736 -0.000008522 6 1 0.000083972 0.000072398 0.000160035 7 1 -0.000246649 -0.000086977 -0.000036829 8 1 0.000090595 -0.000106161 0.000258140 9 6 0.000111412 0.000028411 0.000031148 10 1 0.000020870 0.000011477 -0.000003295 11 6 0.000005699 -0.000017943 -0.000058248 12 1 0.000019118 -0.000027559 -0.000047107 13 1 0.000005191 -0.000022731 -0.000013385 14 1 0.000020222 0.000022127 0.000006377 15 6 -0.000094618 -0.000000991 -0.000023379 16 1 -0.000008502 -0.000000099 -0.000002205 17 6 -0.000098577 -0.000000907 -0.000026473 18 1 -0.000009156 -0.000000269 -0.000002595 19 6 -0.000085000 -0.000000369 -0.000018836 20 6 -0.000079123 -0.000000406 -0.000013984 21 8 -0.000096257 0.000000461 -0.000014289 22 8 -0.000109780 -0.000000211 -0.000023596 23 8 -0.000096333 0.000000501 -0.000012042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337482 RMS 0.000086772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 20.44524 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950459 -0.751859 -0.342669 2 6 0 2.266275 -1.407961 0.797854 3 6 0 2.198163 1.408627 0.747876 4 6 0 3.120915 0.753750 -0.210708 5 1 0 3.962627 -1.220592 -0.482545 6 1 0 2.361075 -0.980742 -1.274538 7 1 0 4.173295 0.980348 0.121516 8 1 0 2.997358 1.224559 -1.223874 9 6 0 1.576684 -0.722817 1.723893 10 1 0 1.058142 -1.225557 2.554019 11 6 0 1.492021 0.722614 1.660819 12 1 0 0.832943 1.224521 2.385184 13 1 0 2.152560 2.506931 0.690963 14 1 0 2.337289 -2.505944 0.828152 15 6 0 -1.160534 -0.674314 -1.714043 16 1 0 -0.718165 -1.380422 -2.417172 17 6 0 -1.163972 0.674362 -1.715820 18 1 0 -0.725504 1.380972 -2.420896 19 6 0 -1.915067 1.135971 -0.505571 20 6 0 -1.910218 -1.136774 -0.503253 21 8 0 -2.356489 -0.000516 0.200912 22 8 0 -2.202856 2.222735 -0.040165 23 8 0 -2.194836 -2.223677 -0.036436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483028 0.000000 3 C 2.534352 2.817854 0.000000 4 C 1.520963 2.533891 1.482976 0.000000 5 H 1.124170 2.133574 3.397067 2.163424 0.000000 6 H 1.126117 2.118092 3.134610 2.171993 1.802706 7 H 2.170562 3.130205 2.115868 1.126599 2.292031 8 H 2.164475 3.398828 2.135508 1.124025 2.731314 9 C 2.481689 1.342574 2.425262 2.882287 3.287685 10 H 3.492285 2.139386 3.391272 3.976985 4.201997 11 C 2.883588 2.425598 1.342652 2.481306 3.804465 12 H 3.978836 3.391757 2.139742 3.492147 4.898711 13 H 3.510662 3.918001 1.100722 2.196443 4.306726 14 H 2.196272 1.100694 3.917865 3.509830 2.451893 15 C 4.334391 4.311714 4.656236 4.757119 5.297337 16 H 4.261157 4.386803 5.128479 4.915457 5.067361 17 C 4.565983 4.735105 4.232363 4.542238 5.603020 18 H 4.730825 5.204733 4.311579 4.480321 5.701220 19 C 5.221474 5.064990 4.308611 5.059066 6.332551 20 C 4.878538 4.382866 4.992313 5.382561 5.873480 21 O 5.387365 4.869003 4.798928 5.544394 6.472011 22 O 5.957884 5.818708 4.544529 5.525354 7.075689 23 O 5.360419 4.611176 5.753887 6.095298 6.254562 6 7 8 9 10 6 H 0.000000 7 H 3.013135 0.000000 8 H 2.295816 1.803481 0.000000 9 C 3.110046 3.494392 3.807876 0.000000 10 H 4.051595 4.526287 4.902663 1.100338 0.000000 11 C 3.503283 3.102437 3.292331 1.449282 2.186648 12 H 4.537834 4.042495 4.208324 2.186911 2.466192 13 H 4.008806 2.595784 2.454538 3.439455 4.312794 14 H 2.597713 4.003059 4.308498 2.135513 2.500845 15 C 3.562133 5.878513 4.597178 4.394783 4.841771 16 H 3.308637 5.995378 4.692014 4.779875 5.281287 17 C 3.919191 5.652951 4.226274 4.614644 5.174844 18 H 4.052012 5.533769 3.913697 5.187030 5.892807 19 C 4.832926 6.122550 4.965453 4.540697 4.876257 20 C 4.343176 6.471606 5.493586 4.158129 4.262154 21 O 5.039168 6.603521 5.674020 4.279141 4.324066 22 O 5.710990 6.498075 5.425840 5.106183 5.408754 23 O 4.882020 7.130486 6.345015 4.424444 4.276514 11 12 13 14 15 11 C 0.000000 12 H 1.100454 0.000000 13 H 2.135584 2.501269 0.000000 14 H 3.439680 4.313209 5.018153 0.000000 15 C 4.514105 4.937933 5.184685 4.695997 0.000000 16 H 5.092906 5.679286 5.745701 4.597253 1.090261 17 C 4.296314 4.594407 4.488908 5.370752 1.348682 18 H 4.691614 5.054862 4.385738 5.919893 2.216551 19 C 4.058615 3.989469 4.456098 5.755423 2.303662 20 C 4.440243 4.630736 5.586493 4.657101 1.497300 21 O 4.179147 4.055149 5.182563 5.357440 2.356134 22 O 4.335415 4.011835 4.425490 6.612662 3.504454 23 O 5.015398 5.188618 6.465880 4.622483 2.506925 16 17 18 19 20 16 H 0.000000 17 C 2.216478 0.000000 18 H 2.761407 1.090268 0.000000 19 C 3.379205 1.497308 2.267941 0.000000 20 C 2.267915 2.303783 3.379341 2.272751 0.000000 21 O 3.382693 2.356145 3.382677 1.409104 1.409286 22 O 4.564779 2.506903 2.925579 1.216750 3.403879 23 O 2.925669 3.504517 4.564875 3.403761 1.216669 21 22 23 21 O 0.000000 22 O 2.241555 0.000000 23 O 2.241631 4.446421 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1130919 0.4986853 0.4372305 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.3725501732 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.943841219926E-01 A.U. after 12 cycles Convg = 0.2800D-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=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.07D-04 Max=9.40D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=1.82D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.87D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.87D-07 Max=9.62D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.10D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=2.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104510 0.000049646 -0.000086012 2 6 0.000134579 0.000005270 0.000002845 3 6 0.000136467 -0.000018640 -0.000064053 4 6 0.000280781 0.000018477 0.000066627 5 1 -0.000113412 0.000055588 -0.000001649 6 1 0.000068479 0.000051664 0.000115270 7 1 -0.000199683 -0.000065103 -0.000037039 8 1 0.000066471 -0.000088020 0.000210689 9 6 0.000090528 0.000020628 0.000015160 10 1 0.000013907 0.000007280 -0.000002213 11 6 0.000022568 -0.000009302 -0.000048059 12 1 0.000020209 -0.000023340 -0.000040374 13 1 0.000007265 -0.000017098 -0.000009658 14 1 0.000015485 0.000016212 0.000004844 15 6 -0.000088752 -0.000001320 -0.000020482 16 1 -0.000007929 -0.000000141 -0.000001895 17 6 -0.000091931 -0.000001279 -0.000023389 18 1 -0.000008476 -0.000000310 -0.000002256 19 6 -0.000081235 -0.000000483 -0.000017570 20 6 -0.000075987 -0.000000494 -0.000012668 21 8 -0.000094040 0.000000485 -0.000014058 22 8 -0.000106361 -0.000000198 -0.000023163 23 8 -0.000093442 0.000000475 -0.000010895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280781 RMS 0.000072216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25828 NET REACTION COORDINATE UP TO THIS POINT = 20.70352 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001291 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04288 -20.70352 2 -0.04284 -20.44524 3 -0.04280 -20.18656 4 -0.04275 -19.92775 5 -0.04270 -19.66893 6 -0.04265 -19.41017 7 -0.04261 -19.15151 8 -0.04256 -18.89296 9 -0.04252 -18.63446 10 -0.04247 -18.37591 11 -0.04243 -18.11727 12 -0.04238 -17.85855 13 -0.04234 -17.59979 14 -0.04229 -17.34099 15 -0.04224 -17.08218 16 -0.04218 -16.82337 17 -0.04212 -16.56455 18 -0.04206 -16.30573 19 -0.04200 -16.04691 20 -0.04193 -15.78808 21 -0.04186 -15.52926 22 -0.04178 -15.27043 23 -0.04170 -15.01160 24 -0.04161 -14.75277 25 -0.04152 -14.49394 26 -0.04142 -14.23510 27 -0.04131 -13.97627 28 -0.04120 -13.71743 29 -0.04107 -13.45859 30 -0.04094 -13.19975 31 -0.04081 -12.94091 32 -0.04066 -12.68207 33 -0.04050 -12.42322 34 -0.04034 -12.16438 35 -0.04016 -11.90554 36 -0.03997 -11.64670 37 -0.03977 -11.38785 38 -0.03956 -11.12901 39 -0.03933 -10.87017 40 -0.03910 -10.61132 41 -0.03885 -10.35248 42 -0.03858 -10.09364 43 -0.03830 -9.83479 44 -0.03801 -9.57595 45 -0.03771 -9.31711 46 -0.03738 -9.05827 47 -0.03705 -8.79943 48 -0.03670 -8.54059 49 -0.03633 -8.28176 50 -0.03594 -8.02292 51 -0.03554 -7.76408 52 -0.03512 -7.50525 53 -0.03468 -7.24642 54 -0.03422 -6.98759 55 -0.03374 -6.72876 56 -0.03324 -6.46994 57 -0.03271 -6.21111 58 -0.03216 -5.95229 59 -0.03158 -5.69347 60 -0.03096 -5.43465 61 -0.03031 -5.17583 62 -0.02963 -4.91702 63 -0.02890 -4.65820 64 -0.02811 -4.39938 65 -0.02727 -4.14057 66 -0.02636 -3.88175 67 -0.02537 -3.62294 68 -0.02428 -3.36412 69 -0.02309 -3.10531 70 -0.02177 -2.84649 71 -0.02030 -2.58767 72 -0.01866 -2.32886 73 -0.01684 -2.07005 74 -0.01482 -1.81126 75 -0.01260 -1.55248 76 -0.01018 -1.29373 77 -0.00761 -1.03500 78 -0.00500 -0.77628 79 -0.00259 -0.51755 80 -0.00074 -0.25882 81 0.00000 0.00000 82 -0.00088 0.25887 83 -0.00359 0.51766 84 -0.00796 0.77645 85 -0.01364 1.03525 86 -0.02030 1.29404 87 -0.02771 1.55284 88 -0.03571 1.81165 89 -0.04414 2.07046 90 -0.05288 2.32928 91 -0.06177 2.58810 92 -0.07059 2.84693 93 -0.07910 3.10575 94 -0.08698 3.36456 95 -0.09388 3.62333 96 -0.09944 3.88196 97 -0.10336 4.14005 98 -0.10565 4.39599 99 -0.10677 4.64834 100 -0.10737 4.90175 101 -0.10779 5.15864 102 -0.10810 5.41686 103 -0.10835 5.67559 104 -0.10852 5.93440 105 -0.10863 6.19316 106 -0.10867 6.45090 -------------------------------------------------------------------------- Total number of points: 105 Total number of gradient calculations: 106 Total number of Hessian calculations: 106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950459 -0.751859 -0.342669 2 6 0 2.266275 -1.407961 0.797854 3 6 0 2.198163 1.408627 0.747876 4 6 0 3.120915 0.753750 -0.210708 5 1 0 3.962627 -1.220592 -0.482545 6 1 0 2.361075 -0.980742 -1.274538 7 1 0 4.173295 0.980348 0.121516 8 1 0 2.997358 1.224559 -1.223874 9 6 0 1.576684 -0.722817 1.723893 10 1 0 1.058142 -1.225557 2.554019 11 6 0 1.492021 0.722614 1.660819 12 1 0 0.832943 1.224521 2.385184 13 1 0 2.152560 2.506931 0.690963 14 1 0 2.337289 -2.505944 0.828152 15 6 0 -1.160534 -0.674314 -1.714043 16 1 0 -0.718165 -1.380422 -2.417172 17 6 0 -1.163972 0.674362 -1.715820 18 1 0 -0.725504 1.380972 -2.420896 19 6 0 -1.915067 1.135971 -0.505571 20 6 0 -1.910218 -1.136774 -0.503253 21 8 0 -2.356489 -0.000516 0.200912 22 8 0 -2.202856 2.222735 -0.040165 23 8 0 -2.194836 -2.223677 -0.036436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483028 0.000000 3 C 2.534352 2.817854 0.000000 4 C 1.520963 2.533891 1.482976 0.000000 5 H 1.124170 2.133574 3.397067 2.163424 0.000000 6 H 1.126117 2.118092 3.134610 2.171993 1.802706 7 H 2.170562 3.130205 2.115868 1.126599 2.292031 8 H 2.164475 3.398828 2.135508 1.124025 2.731314 9 C 2.481689 1.342574 2.425262 2.882287 3.287685 10 H 3.492285 2.139386 3.391272 3.976985 4.201997 11 C 2.883588 2.425598 1.342652 2.481306 3.804465 12 H 3.978836 3.391757 2.139742 3.492147 4.898711 13 H 3.510662 3.918001 1.100722 2.196443 4.306726 14 H 2.196272 1.100694 3.917865 3.509830 2.451893 15 C 4.334391 4.311714 4.656236 4.757119 5.297337 16 H 4.261157 4.386803 5.128479 4.915457 5.067361 17 C 4.565983 4.735105 4.232363 4.542238 5.603020 18 H 4.730825 5.204733 4.311579 4.480321 5.701220 19 C 5.221474 5.064990 4.308611 5.059066 6.332551 20 C 4.878538 4.382866 4.992313 5.382561 5.873480 21 O 5.387365 4.869003 4.798928 5.544394 6.472011 22 O 5.957884 5.818708 4.544529 5.525354 7.075689 23 O 5.360419 4.611176 5.753887 6.095298 6.254562 6 7 8 9 10 6 H 0.000000 7 H 3.013135 0.000000 8 H 2.295816 1.803481 0.000000 9 C 3.110046 3.494392 3.807876 0.000000 10 H 4.051595 4.526287 4.902663 1.100338 0.000000 11 C 3.503283 3.102437 3.292331 1.449282 2.186648 12 H 4.537834 4.042495 4.208324 2.186911 2.466192 13 H 4.008806 2.595784 2.454538 3.439455 4.312794 14 H 2.597713 4.003059 4.308498 2.135513 2.500845 15 C 3.562133 5.878513 4.597178 4.394783 4.841771 16 H 3.308637 5.995378 4.692014 4.779875 5.281287 17 C 3.919191 5.652951 4.226274 4.614644 5.174844 18 H 4.052012 5.533769 3.913697 5.187030 5.892807 19 C 4.832926 6.122550 4.965453 4.540697 4.876257 20 C 4.343176 6.471606 5.493586 4.158129 4.262154 21 O 5.039168 6.603521 5.674020 4.279141 4.324066 22 O 5.710990 6.498075 5.425840 5.106183 5.408754 23 O 4.882020 7.130486 6.345015 4.424444 4.276514 11 12 13 14 15 11 C 0.000000 12 H 1.100454 0.000000 13 H 2.135584 2.501269 0.000000 14 H 3.439680 4.313209 5.018153 0.000000 15 C 4.514105 4.937933 5.184685 4.695997 0.000000 16 H 5.092906 5.679286 5.745701 4.597253 1.090261 17 C 4.296314 4.594407 4.488908 5.370752 1.348682 18 H 4.691614 5.054862 4.385738 5.919893 2.216551 19 C 4.058615 3.989469 4.456098 5.755423 2.303662 20 C 4.440243 4.630736 5.586493 4.657101 1.497300 21 O 4.179147 4.055149 5.182563 5.357440 2.356134 22 O 4.335415 4.011835 4.425490 6.612662 3.504454 23 O 5.015398 5.188618 6.465880 4.622483 2.506925 16 17 18 19 20 16 H 0.000000 17 C 2.216478 0.000000 18 H 2.761407 1.090268 0.000000 19 C 3.379205 1.497308 2.267941 0.000000 20 C 2.267915 2.303783 3.379341 2.272751 0.000000 21 O 3.382693 2.356145 3.382677 1.409104 1.409286 22 O 4.564779 2.506903 2.925579 1.216750 3.403879 23 O 2.925669 3.504517 4.564875 3.403761 1.216669 21 22 23 21 O 0.000000 22 O 2.241555 0.000000 23 O 2.241631 4.446421 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1130919 0.4986853 0.4372305 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55765 -1.46064 -1.42641 -1.39090 -1.27770 Alpha occ. eigenvalues -- -1.16456 -1.16397 -0.98733 -0.88471 -0.84740 Alpha occ. eigenvalues -- -0.83794 -0.83631 -0.69102 -0.65225 -0.65054 Alpha occ. eigenvalues -- -0.64363 -0.62166 -0.60968 -0.57609 -0.57054 Alpha occ. eigenvalues -- -0.56575 -0.56056 -0.55606 -0.51883 -0.49735 Alpha occ. eigenvalues -- -0.47335 -0.46851 -0.44862 -0.43994 -0.43777 Alpha occ. eigenvalues -- -0.43679 -0.42580 -0.42343 -0.32838 Alpha virt. eigenvalues -- -0.05546 0.01019 0.03860 0.03893 0.04811 Alpha virt. eigenvalues -- 0.06674 0.07653 0.08502 0.12294 0.12899 Alpha virt. eigenvalues -- 0.13349 0.13640 0.13690 0.13937 0.15150 Alpha virt. eigenvalues -- 0.15582 0.15735 0.16637 0.16953 0.17299 Alpha virt. eigenvalues -- 0.18040 0.18621 0.18635 0.20796 0.20891 Alpha virt. eigenvalues -- 0.21141 0.21390 0.22018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127338 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130313 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.910715 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.923501 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 0.908306 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.918451 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137926 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865173 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140579 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864604 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 0.874222 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873957 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151463 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810849 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150665 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810648 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 3.684433 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.684357 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.252072 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228168 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.227379 Mulliken atomic charges: 1 1 C -0.127338 2 C -0.162421 3 C -0.162462 4 C -0.130313 5 H 0.089285 6 H 0.076499 7 H 0.091694 8 H 0.081549 9 C -0.137926 10 H 0.134827 11 C -0.140579 12 H 0.135396 13 H 0.125778 14 H 0.126043 15 C -0.151463 16 H 0.189151 17 C -0.150665 18 H 0.189352 19 C 0.315567 20 C 0.315643 21 O -0.252072 22 O -0.228168 23 O -0.227379 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038446 2 C -0.036379 3 C -0.036684 4 C 0.042930 9 C -0.003099 11 C -0.005182 15 C 0.037687 17 C 0.038687 19 C 0.315567 20 C 0.315643 21 O -0.252072 22 O -0.228168 23 O -0.227379 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.034845 2 C -0.117802 3 C -0.114400 4 C -0.044700 5 H 0.037144 6 H 0.013767 7 H 0.036538 8 H 0.027463 9 C -0.116197 10 H 0.118995 11 C -0.122802 12 H 0.119468 13 H 0.105337 14 H 0.105941 15 C -0.220011 16 H 0.196869 17 C -0.217780 18 H 0.196262 19 C 1.098611 20 C 1.099404 21 O -0.830449 22 O -0.668647 23 O -0.668150 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016065 2 C -0.011861 3 C -0.009063 4 C 0.019300 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002798 10 H 0.000000 11 C -0.003334 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.023142 16 H 0.000000 17 C -0.021518 18 H 0.000000 19 C 1.098611 20 C 1.099404 21 O -0.830449 22 O -0.668647 23 O -0.668150 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7000 Y= 0.0038 Z= -4.0028 Tot= 4.8283 N-N= 4.303725501732D+02 E-N=-7.636962802484D+02 KE=-4.637342353725D+01 Exact polarizability: 54.620 -0.454 132.695 -30.928 -0.456 75.139 Approx polarizability: 40.021 -0.597 113.469 -25.707 -0.428 58.680 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104510 0.000049646 -0.000086012 2 6 0.000134579 0.000005270 0.000002845 3 6 0.000136467 -0.000018640 -0.000064053 4 6 0.000280781 0.000018477 0.000066627 5 1 -0.000113412 0.000055588 -0.000001649 6 1 0.000068479 0.000051664 0.000115270 7 1 -0.000199683 -0.000065103 -0.000037039 8 1 0.000066471 -0.000088020 0.000210689 9 6 0.000090528 0.000020628 0.000015160 10 1 0.000013907 0.000007280 -0.000002213 11 6 0.000022568 -0.000009302 -0.000048059 12 1 0.000020209 -0.000023340 -0.000040374 13 1 0.000007265 -0.000017098 -0.000009658 14 1 0.000015485 0.000016212 0.000004844 15 6 -0.000088752 -0.000001320 -0.000020482 16 1 -0.000007929 -0.000000141 -0.000001895 17 6 -0.000091931 -0.000001279 -0.000023389 18 1 -0.000008476 -0.000000310 -0.000002256 19 6 -0.000081235 -0.000000483 -0.000017570 20 6 -0.000075987 -0.000000494 -0.000012668 21 8 -0.000094040 0.000000485 -0.000014058 22 8 -0.000106361 -0.000000198 -0.000023163 23 8 -0.000093442 0.000000475 -0.000010895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280781 RMS 0.000072216 This type of calculation cannot be archived. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 15:14:27 2013.